Structure of PDB 4ns1 Chain C Binding Site BS01

Receptor Information
>4ns1 Chain C (length=266) Species: 431947 (Porphyromonas gingivalis ATCC 33277) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLQEQHYHEAASFLSSRLPGDAKTAIILGSGLGELAEKIENKTVIPYNE
IPHFAQGNIIGGILGGTPVVAMQGRFHYYEGYSMDQVTFPIRVMKLLGIE
NLFVSNAAGGINTSFKVGDLMIICDHINNLPNPLIGPNMDMFGVRFPDMT
RAYDREFIAKAKGIAQELNIPVKEGVYVGLTGPSYETPAEYKFWGQVGGD
AIGMSTVPEVIVARHTGIRVFGMSVITNEGYHFADDFVNDEQDVIRAANA
ASEKMGAIFARLIAAV
Ligand information
Ligand IDDA
InChIInChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeyKHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
FormulaC10 H14 N5 O6 P
Name2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL1206239
DrugBank
ZINCZINC000001713574
PDB chain4ns1 Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ns1 Crystal structure of purine nucleoside phosphorylase from Porphyromonas gingivalis ATCC 33277, NYSGRC Target 30972.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		A129 G131 E208 Y213 I224 M226 T249 N250
Binding residue
(residue number reindexed from 1)		A107 G109 E186 Y191 I202 M204 T227 N228
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S46 H99 Y101 E102 A129 M226 S227 N250 E263
Catalytic site (residue number reindexed from 1) S31 H77 Y79 E80 A107 M204 S205 N228 E241
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:0009116 nucleoside metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ns1, PDBe:4ns1, PDBj:4ns1
PDBsum4ns1
PubMed
UniProtB2RKN6

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