| Code | Name | Number Of Deposits | Number Of Targets | Ligand Type |
|---|
| ZN | zinc ion | 16 | 16 | biological |
| NAD | nicotinamide adenine dinucleotide | 12 | 11 | biological |
| SO4 | sulfate ion | 9 | 9 | biological |
| AMP | adenosine monophosphate | 9 | 7 | biological |
| FAD | flavin adenine dinucleotide | 8 | 8 | biological |
| ACO | acetyl coenzyme A | 8 | 5 | biological |
| PO4 | phosphate ion | 7 | 7 | biological |
| ADP | adenosine-5'-diphosphate | 7 | 7 | biological |
| KAN | kanamycin a | 7 | 2 | biological |
| MG | magnesium ion | 7 | 7 | biological |
| IMP | inosinic acid | 6 | 3 | biological |
| SKM | (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid | 5 | 4 | biological |
| NAP | NADP nicotinamide-adenine-dinucleotide phosphate | 5 | 4 | biological |
| MN | unknown | 5 | 3 | biological |
| K | Potassium | 5 | 2 | biological |
| NDP | nadph dihydro-nicotinamide-adenine-dinucleotide phospha te | 3 | 3 | biological |
| POP | pyrophosphate 2- | 3 | 3 | biological |
| CP | carbamoyl phosphate | 3 | 1 | biological |
| ATP | adenosine-5'-triphosphate | 3 | 2 | biological |
| CA | calcium ion | 3 | 2 | biological |
| PLP | pyridoxal-5'-phosphate | 3 | 2 | biological |
| GOL | glycerol | 3 | 2 | biological |
| ANP | phosphoaminophosphonic acid-adenylate ester | 3 | 2 | biological |
| COA | coenzyme A | 3 | 3 | biological |
| LLP | 2-lysine(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridi n-4-ylmethane) | 3 | 3 | biological |
| I22 | d-altro-hept-2-ulose 7-phosphate | 2 | 1 | biological |
| QIC | (1s,3r,4s,5r)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid | 2 | 1 | biological |
| GPJ | glyphosate | 2 | 2 | biological |
| FMN | flavin mononucleotide | 2 | 2 | biological |
| TYD | thymidine-5'-diphosphate | 2 | 2 | biological |
| S3P | shikimate-3-phosphate | 2 | 2 | biological |
| CIT | citric acid | 2 | 2 | biological |
| F6R | fructose -6-phosphate | 2 | 1 | biological |
| DQA | 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid | 2 | 1 | biological |
| DGL | d-glutamic acid | 2 | 2 | biological |
| CSO | s-hydroxycysteine | 2 | 2 | biological |
| PXP | pyroxidine-5'-phosphate | 2 | 2 | biological |
| PEP | phosphoenolpyruvate | 2 | 2 | biological |
| 3DS | (4s,5r)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid | 2 | 1 | biological |
| 5GP | guanosine-5'-monophosphate | 2 | 2 | biological |
| MOA | mycophenolic acid | 2 | 1 | biological |
| THM | thymidine | 2 | 2 | biological |
| PRF | 7-deaza-7-aminomethyl-guanine | 2 | 1 | biological |
| TOY | tobramycin | 2 | 2 | biological |
| GTT | glutathione | 2 | 2 | biological |
| RP5 | ribose-5-phosphate, pyranose form | 1 | 1 | biological |
| SAH | s-adenosyl-l-homocysteine | 1 | 1 | biological |
| SEP | phosphoserine | 1 | 1 | biological |
| SHL | modified comenic acid | 1 | 1 | biological |
| SIN | succinic acid | 1 | 1 | biological |
| 6PG | 6-phosphogluconic acid | 1 | 1 | biological |
| A3P | adenosine-3'-5'-diphosphate | 1 | 1 | biological |
| A5A | '5'-o-(n-(l-alanyl)-sulfamoyl)adenosine | 1 | 1 | biological |
| A5P | arabinose-5-phosphate | 1 | 1 | biological |
| ACT | acetate ion | 1 | 1 | biological |
| AKG | 2-oxyglutaric acid | 1 | 1 | biological |
| AXP | 4-acetamido-2,4-didexoy-d-glycero-beta-d-galacto-octopy ranosylphosphonic acid (an axial phosphonate) | 1 | 1 | biological |
| BAL | beta-alanine | 1 | 1 | biological |
| BO3 | boric acid | 1 | 1 | biological |
| XMP | xanthosine-5'-monophosphate | 1 | 1 | biological |
| CIR | citrulline | 1 | 1 | biological |
| VIR | virginiamycin m1 | 1 | 1 | biological |
| URI | uridine | 1 | 1 | biological |
| URA | uracil | 1 | 1 | biological |
| CSX | s-oxy cysteine | 1 | 1 | biological |
| UNX | unknown atom or ion | 1 | 1 | biological |
| CTS | castanospermine | 1 | 1 | biological |
| CU | unknown | 1 | 1 | biological |
| DAS | d-aspartic acid | 1 | 1 | biological |
| DAU | 2'deoxy-thymidine-5'-diphospho-alpha-d-glucose | 1 | 1 | biological |
| DHS | 3-amino-4,5-dihydroxy-cyclohex-1-enecarboxylate | 1 | 1 | biological |
| F6P | fructose-6-phosphate | 1 | 1 | biological |
| UNK | unknown | 1 | 1 | biological |
| U5P | uridine-5'-monophosphate | 1 | 1 | biological |
| FCN | fosfomycin | 1 | 1 | biological |
| FE | fe (iii) ion | 1 | 1 | biological |
| FMT | formic acid | 1 | 1 | biological |
| G6Q | glucose-6-phosphate | 1 | 1 | biological |
| TPP | thiamine diphosphate | 1 | 1 | biological |
| GP1 | glucosamine 1-phosphate | 1 | 1 | biological |
| GSH | glutathione | 1 | 1 | biological |
| GTP | guanosine-5'-triphosphate | 1 | 1 | biological |
| H01 | protoporphyrin ix 2,4-disulfonic acid | 1 | 1 | biological |
| IHP | inositol hexakisphosphate | 1 | 1 | biological |
| KCX | lysine nz-carboxylic acid | 1 | 1 | biological |
| TMP | thymidine-5'-phosphate | 1 | 1 | biological |
| LTR | l-tryptophan | 1 | 1 | biological |
| MAL | maltose | 1 | 1 | biological |
| MCL | nz-(1-carboxyethyl)-lysine | 1 | 1 | biological |
| MCX | captopril | 1 | 1 | biological |
| MLA | malonic acid | 1 | 1 | biological |
| TDP | thiamin diphosphate | 1 | 1 | biological |
| MLT | malate ion | 1 | 1 | biological |
| 16G | n-acetyl-d-glucosamine-6-phosphate | 1 | 1 | biological |
| NAJ | nicotinamide-adenine-dinucleotide (acidic form) | 1 | 1 | biological |
| NAX | beta-6-hydroxy-1,4,5,6-tetrhydronicotinamide adenine di nucleotide | 1 | 1 | biological |
| Ni | unknown | 1 | 1 | biological |
| NI | nickel (II) ion | 1 | 1 | biological |
| NO3 | nitrate ion | 1 | 1 | biological |
| OAA | oxaloacetate ion | 1 | 1 | biological |
| PAF | pantoate | 1 | 1 | biological |
| PG4 | tetraethylene glycol | 1 | 1 | biological |
| SUC | sucrose | 1 | 1 | biological |
| PRP | alpha-phosphoribosylpyrophosphoric acid | 1 | 1 | biological |
| PYR | pyruvic acid | 1 | 1 | biological |
| Q21 | unknown | 1 | 1 | biological |
| R5P | ribose-5-phosphate | 1 | 1 | biological |
| RI2 | 1,5-di-o-phosphono-alpha-d-ribofuranose | 1 | 1 | biological |
| CL | chloride ion | 110 | 90 | crystallization |
| SO4 | sulfate ion | 78 | 66 | crystallization |
| GOL | glycerol | 65 | 59 | crystallization |
| PEG | di(hydroxyethyl)ether | 50 | 41 | crystallization |
| EDO | 1,2-ethanediol | 43 | 36 | crystallization |
| NA | sodium ion | 30 | 24 | crystallization |
| ACT | acetate ion | 26 | 18 | crystallization |
| PGE | triethylene glycol | 26 | 25 | crystallization |
| MG | magnesium ion | 26 | 25 | crystallization |
| PO4 | phosphate ion | 21 | 18 | crystallization |
| CA | calcium ion | 18 | 16 | crystallization |
| FMT | formic acid | 15 | 15 | crystallization |
| BME | beta-mercaptoethanol | 14 | 13 | crystallization |
| PG4 | tetraethylene glycol | 12 | 12 | crystallization |
| K | Potassium | 10 | 9 | crystallization |
| TRS | 2-amino-2-hydroxymethyl-propane-1,3-diol | 10 | 10 | crystallization |
| EPE | 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid | 9 | 9 | crystallization |
| NI | nickel (II) ion | 7 | 4 | crystallization |
| BTB | 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol | 6 | 5 | crystallization |
| ZN | zinc ion | 6 | 6 | crystallization |
| SUC | sucrose | 5 | 5 | crystallization |
| MES | 2-(n-morpholino)-ethanesulfonic acid | 5 | 4 | crystallization |
| ACY | acetic acid | 5 | 5 | crystallization |
| IPA | isopropyl alcohol | 4 | 3 | crystallization |
| SIN | succinic acid | 4 | 4 | crystallization |
| IOD | iodide ion | 3 | 3 | crystallization |
| 1PE | pentaethylene glycol | 3 | 3 | crystallization |
| CIT | citric acid | 3 | 3 | crystallization |
| PG5 | 1-methoxy-2-[2-(2-methoxy-ethoxy]-ethane | 3 | 2 | crystallization |
| NO3 | nitrate ion | 3 | 3 | crystallization |
| MPD | (4S)-2-methyl-2,4-pentanediol | 3 | 3 | crystallization |
| MO6 | magnesium ion, 6 waters coordinated | 3 | 2 | crystallization |
| MLI | malonate ion | 3 | 3 | crystallization |
| NXP | n-{4-[(1e)-n-carbamimidoylethanehydrazonoyl]phenyl}-1h-indole-3-carboxamide | 2 | 1 | crystallization |
| BU1 | 1,4-butanediol | 2 | 2 | crystallization |
| TAR | d(-)-tartaric acid | 2 | 2 | crystallization |
| EOH | ethanol | 2 | 2 | crystallization |
| POP | pyrophosphate 2- | 2 | 2 | crystallization |
| DMS | dimethyl sulfoxide | 2 | 2 | crystallization |
| IMD | imidazole | 2 | 2 | crystallization |
| UNL | unknown carbohydrate-like ligand | 2 | 1 | crystallization |
| AMP | adenosine monophosphate | 2 | 2 | crystallization |
| PLM | palmitic acid | 2 | 1 | crystallization |
| 0J9 | 1-tert-butyl-3-(naphthalen-1-yl)-1h-pyrazolo[3,4-d]pyri midin-4-amine | 1 | 1 | crystallization |
| GUN | guanine | 1 | 1 | crystallization |
| HEZ | hexane-1,6-diol | 1 | 1 | crystallization |
| XPE | 3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol | 1 | 1 | crystallization |
| BR | bromide ion | 1 | 1 | crystallization |
| KAN | kanamycin a | 1 | 1 | crystallization |
| LI | lithium ion | 1 | 1 | crystallization |
| BCT | bicarbonate ion | 1 | 1 | crystallization |
| 15P | polyethylene glycol (n=34) | 1 | 1 | crystallization |
| SBT | 2-butanol | 1 | 1 | crystallization |
| B3P | 2-[3-(2-hydroxy-1,1-dihydroxymethyl-ethylamino)-propyla mino]-2-hydroxymethyl-propane-1,3-diol | 1 | 1 | crystallization |
| 8JZ | butyl acetate | 1 | 1 | crystallization |
| MLZ | n-methyl-lysine | 1 | 1 | crystallization |
| MWL | | 1 | 1 | crystallization |
| 0TO | | 1 | 1 | crystallization |
| NAP | NADP nicotinamide-adenine-dinucleotide phosphate | 1 | 1 | crystallization |
| PP1 | 1-ter-butyl-3-p-tolyl-1h-pyrazolo[3,4-d]pyrimidin-4-yla mine | 1 | 1 | crystallization |
| NDB | Dimethyl(2 hydroxyethyl)ammonium propane sulfonate | 1 | 1 | crystallization |
| NHE | 2-[n-cyclohexylamino]ethane sulfonic acid | 1 | 1 | crystallization |
| PP2 | 1-tert-butyl-3-(4-chloro-phenyl)-1h-pyrazolo[3,4-d]pyri midin-4-ylamine | 1 | 1 | crystallization |
| Ni | unknown | 1 | 1 | crystallization |
| 0JN | 1-tert-butyl-3-(naphthalen-1-ylmethyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine | 1 | 1 | crystallization |
| QUE | 3,5,7,3',4'-pentahydroxyflavone | 1 | 1 | crystallization |
| NVA | norvaline | 1 | 1 | crystallization |
| PTA | [(1-amino-3-methyl-butyl)-hydroxy-phosphinoyl]-acetic a cid | 1 | 1 | crystallization |
| OCS | cysteinesulfonic acid | 1 | 1 | crystallization |
| P33 | 3,6,9,12,15,18-hexaoxaicosane-1,20-diol | 1 | 1 | crystallization |
| CXS | 3-cyclohexyl-1-propylsulfonic acid | 1 | 1 | crystallization |
| P3G | 3,6,9,12,15-pentaoxaheptadecane | 1 | 1 | crystallization |
| CPS | 3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulfona te | 1 | 1 | crystallization |
| P5G | PEG | 1 | 1 | crystallization |
| EMM | [methyl(vinyl)amino]methanol | 1 | 1 | crystallization |
| P6G | hexaethylene glycol | 1 | 1 | crystallization |
| 537 | 2,6-dihydroanthra/1,9-cd/pyrazol-6-one | 1 | 1 | crystallization |
| F6R | fructose -6-phosphate | 1 | 1 | crystallization |
| PCA | pyroglutamic acid | 1 | 1 | crystallization |
| PE3 | 3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxahentetrac ontane-1,41-diol | 1 | 1 | crystallization |
| FCN | fosfomycin | 1 | 1 | crystallization |
| PE5 | 3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol | 1 | 1 | crystallization |
| FLC | citrate anion | 1 | 1 | crystallization |
| CAC | cacodylate ion | 1 | 1 | crystallization |
| GG5 | 4-[3-(4-fluorophenyl)-1h-pyrazol-4-yl]pyridine | 1 | 1 | crystallization |
| MSE | selenomethionine | 281 | 217 | modified residue |
| CYQ | 2-amino-3-phosphonomethylsulfanyl-propionic acid | 1 | 1 | modified residue |
| CSX | s-oxy cysteine | 1 | 1 | modified residue |
| CSW | cysteine-s-dioxide | 1 | 1 | modified residue |
| TPO | phosphothreonine | 1 | 1 | modified residue |
| IYR | 3-iodo-tyrosine | 1 | 1 | modified residue |
| KCX | lysine nz-carboxylic acid | 1 | 1 | modified residue |
| MSO | selenomethionine selenoxide | 1 | 1 | modified residue |
| CL | chloride ion | 54 | 47 | other |
| GOL | glycerol | 50 | 44 | other |
| SO4 | sulfate ion | 48 | 43 | other |
| MG | magnesium ion | 31 | 28 | other |
| NA | sodium ion | 22 | 22 | other |
| PEG | di(hydroxyethyl)ether | 21 | 19 | other |
| EDO | 1,2-ethanediol | 20 | 18 | other |
| CA | calcium ion | 18 | 17 | other |
| PO4 | phosphate ion | 15 | 14 | other |
| FMT | formic acid | 15 | 12 | other |
| ACT | acetate ion | 15 | 15 | other |
| ACY | acetic acid | 13 | 13 | other |
| ZN | zinc ion | 12 | 12 | other |
| EPE | 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid | 7 | 6 | other |
| MES | 2-(n-morpholino)-ethanesulfonic acid | 6 | 6 | other |
| BME | beta-mercaptoethanol | 5 | 4 | other |
| ACO | acetyl coenzyme A | 4 | 2 | other |
| IMD | imidazole | 4 | 4 | other |
| UNX | unknown atom or ion | 4 | 2 | other |
| AMP | adenosine monophosphate | 4 | 4 | other |
| NI | nickel (II) ion | 4 | 3 | other |
| MPD | (4S)-2-methyl-2,4-pentanediol | 3 | 3 | other |
| CAC | cacodylate ion | 3 | 3 | other |
| ADP | adenosine-5'-diphosphate | 3 | 3 | other |
| TAR | d(-)-tartaric acid | 3 | 3 | other |
| PGE | triethylene glycol | 2 | 2 | other |
| 6JZ | 3,6,9,12,15-pentaoxaheptadecane | 2 | 2 | other |
| AE3 | 2-(2-ethoxyethoxy)ethanol | 2 | 2 | other |
| ATP | adenosine-5'-triphosphate | 2 | 1 | other |
| LMR | (2s)-2-hydroxybutanedioic acid | 2 | 1 | other |
| MLT | malate ion | 2 | 2 | other |
| NAP | NADP nicotinamide-adenine-dinucleotide phosphate | 2 | 2 | other |
| P3G | 3,6,9,12,15-pentaoxaheptadecane | 2 | 2 | other |
| PG4 | tetraethylene glycol | 2 | 2 | other |
| SIN | succinic acid | 2 | 2 | other |
| SUC | sucrose | 2 | 2 | other |
| TPP | thiamine diphosphate | 2 | 1 | other |
| TRS | 2-amino-2-hydroxymethyl-propane-1,3-diol | 2 | 2 | other |
| PLP | pyridoxal-5'-phosphate | 1 | 1 | other |
| PG6 | 1-(2-methoxy-ethoxy)-2-{2-[2-(2-methoxy-ethoxy]-ethoxy}-ethane | 1 | 1 | other |
| SOO | s-[2-[3-[[(2s)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-bu tanoyl]amino]propanoylamino]ethyl] (e)-oct-2-enethioate | 1 | 1 | other |
| PG5 | 1-methoxy-2-[2-(2-methoxy-ethoxy]-ethane | 1 | 1 | other |
| OCS | cysteinesulfonic acid | 1 | 1 | other |
| ACX | alpha-cyclodextrin (cyclohexa-amylose) | 1 | 1 | other |
| NAE | nicotinamide adenine dinucleotide acetone adduct | 1 | 1 | other |
| MN | unknown | 1 | 1 | other |
| MLI | malonate ion | 1 | 1 | other |
| MLA | malonic acid | 1 | 1 | other |
| LI | lithium ion | 1 | 1 | other |
| IPA | isopropyl alcohol | 1 | 1 | other |
| H01 | protoporphyrin ix 2,4-disulfonic acid | 1 | 1 | other |
| GDP | guanosine-5'-diphosphate | 1 | 1 | other |
| 3GR | glyceraldehyde | 1 | 1 | other |
| FLC | citrate anion | 1 | 1 | other |
| 13P | 1,3-dihydroxyacetonephosphate | 1 | 1 | other |
| FE | fe (iii) ion | 1 | 1 | other |
| FAD | flavin adenine dinucleotide | 1 | 1 | other |
| F6P | fructose-6-phosphate | 1 | 1 | other |
| CYT | 6-aminopyrimidin-2(1h)-one | 1 | 1 | other |
| CTP | cytidine-5'-phosphate | 1 | 1 | other |
| CRY | propane-1,2,3-triol | 1 | 1 | other |
| COD | dephospho coenzyme a | 1 | 1 | other |
| URA | uracil | 1 | 1 | other |
| COA | coenzyme A | 1 | 1 | other |
| CIT | citric acid | 1 | 1 | other |
| BU1 | 1,4-butanediol | 1 | 1 | other |
| BTB | 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol | 1 | 1 | other |
| SEP | phosphoserine | 1 | 1 | other |
| SKM | (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid | 1 | 1 | other |
| PYR | pyruvic acid | 1 | 1 | other |
