Structure of PDB 4ns1 Chain A Binding Site BS01

Receptor Information
>4ns1 Chain A (length=268) Species: 431947 (Porphyromonas gingivalis ATCC 33277) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLQEQHYHEAASFLSSRLPGDAKTAIILGSGLGELAEKIENKTVIPYNE
IPHFAQAKGNIIGGILGGTPVVAMQGRFHYYEGYSMDQVTFPIRVMKLLG
IENLFVSNAAGGINTSFKVGDLMIICDHINNLPNPLIGPNMDMFGVRFPD
MTRAYDREFIAKAKGIAQELNIPVKEGVYVGLTGPSYETPAEYKFWGQVG
GDAIGMSTVPEVIVARHTGIRVFGMSVITNEGYHFADDFVNDEQDVIRAA
NAASEKMGAIFARLIAAV
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 A 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 G225 M226 T249 N250
Binding residue
(residue number reindexed from 1)		A109 G111 E188 Y193 I204 G205 M206 T229 N230
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 H79 Y81 E82 A109 M206 S207 N230 E243
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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