Structure of PDB 3occ Chain A Binding Site BS01

Receptor Information
>3occ Chain A (length=237) Species: 502800 (Yersinia pseudotuberculosis YPIII) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPHINAEMGDFADVVLMPGDPLRAKFIAETFLQDVREVNNVRGMLGFTGT
YKGRKISVMGHGMGIPSCSIYAKELITDFGVKKIIRVGSCGAVRTDVKLR
DVVIGMGACTDSKVNRMRFKDHDYAAIADFEMTRNAVDAAKAKGVNVRVG
NLFSADLFYTPDPQMFDVMEKYGILGVEMEAAGIYGVAAEFGAKALTICT
VSDHIRTGEQTTAAERQTTFNDMIEIALESVLLGDNA
Ligand information
Ligand IDDIH
InChIInChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/p+1/t8-,9+/m1/s1
InChIKeyAFNHHLILYQEHKK-BDAKNGLRSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(c2c([nH]1)C(=O)NC=N2)C[NH+]3CC(C(C3)O)CO
OpenEye OEToolkits 2.0.6c1c(c2c([nH]1)C(=O)NC=N2)C[NH+]3C[C@@H]([C@H](C3)O)CO
CACTVS 3.385OC[CH]1C[NH+](C[CH]1O)Cc2c[nH]c3C(=O)NC=Nc23
CACTVS 3.385OC[C@H]1C[NH+](C[C@@H]1O)Cc2c[nH]c3C(=O)NC=Nc23
FormulaC12 H17 N4 O3
Name7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
ChEMBL
DrugBank
ZINC
PDB chain3occ Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3occ crystal structure of PNP with DADMEimmH from Yersinia pseudotuberculosis
Resolution1.7 Å
Binding residue
(original residue number in PDB)		M65 S91 C92 G93 F160 V179 E180 M181 E182 D205
Binding residue
(residue number reindexed from 1)		M63 S89 C90 G91 F158 V177 E178 M179 E180 D203
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H5 G21 R25 R44 E76 R88 S91 S204 D205 I207 R218
Catalytic site (residue number reindexed from 1) H3 G19 R23 R42 E74 R86 S89 S202 D203 I205 R216
Enzyme Commision number 2.4.2.1: purine-nucleoside phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004731 purine-nucleoside phosphorylase activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006152 purine nucleoside catabolic process
GO:0009116 nucleoside metabolic process
GO:0009164 nucleoside catabolic process
GO:0042278 purine nucleoside metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Biological Process
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Cellular Component
External links
PDB RCSB:3occ, PDBe:3occ, PDBj:3occ
PDBsum3occ
PubMed
UniProtB1JL34|DEOD_YERPY Purine nucleoside phosphorylase DeoD-type (Gene Name=deoD)

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