Structure of PDB 2pez Chain A Binding Site BS01

Receptor Information
>2pez Chain A (length=176) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGCTVWLTGLSGAGKTTVSMALEEYLVCHGIPCYTLDGDNIRQGLNKNLG
FSPEDREENVRRIAEVAKLFADAGLVCITSFISPYTQDRNNARQIHEGAS
LPFFEVFVDAPLHVCEQRDVKGLYKKARAGEIKGFTGIDSEYEKPEAPEL
VLKTDSCDVNDCVQQVVELLQERDIV
Ligand information
Ligand IDGGZ
InChIInChI=1S/C10H13N5O12P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(25-29(18,19)26-7)4(24-10)1-23-28(16,17)27-30(20,21)22/h2-4,6-7,10H,1H2,(H,16,17)(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyBOTWXJFMSRDLBQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[S](O)(=O)=O)[C@H]4O[P@@](O)(=O)O[C@@H]34
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[S](O)(=O)=O)[CH]4O[P](O)(=O)O[CH]34
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO[P@@](=O)(O)OS(=O)(=O)O)O[P@@](=O)(O4)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O4)O)N
ACDLabs 10.04O=P3(OC4C(OC(n1c2ncnc(N)c2nc1)C4O3)COP(=O)(O)OS(=O)(=O)O)O
FormulaC10 H13 N5 O12 P2 S
Name(2S,3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN-9-YL)-6-({[(R)-HYDROXY(SULFOOXY)PHOSPHORYL]OXY}METHYL)TETRAHYDROFURO[3,4-D][1,3,2]DIOXAPHOSPHOL-2-OL 2-OXIDE
ChEMBL
DrugBank
ZINCZINC000039322404
PDB chain2pez Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pez Structural mechanism for substrate inhibition of the adenosine 5'-phosphosulfate kinase domain of human 3'-phosphoadenosine 5'-phosphosulfate synthetase 1 and its ramifications for enzyme regulation.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		R92 F101 R106 N109 F131 I132 S133 P134 K171 L173 G184 F185 T186
Binding residue
(residue number reindexed from 1)		R42 F51 R56 N59 F81 I82 S83 P84 K121 L123 G134 F135 T136
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.25: adenylyl-sulfate kinase.
2.7.7.4: sulfate adenylyltransferase.
Gene Ontology
Molecular Function
GO:0004020 adenylylsulfate kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000103 sulfate assimilation

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Molecular Function
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Biological Process
External links
PDB RCSB:2pez, PDBe:2pez, PDBj:2pez
PDBsum2pez
PubMed17540769
UniProtO43252|PAPS1_HUMAN Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1 (Gene Name=PAPSS1)

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