Structure of PDB 2ofw Chain A Binding Site BS02

Receptor Information
>2ofw Chain A (length=200) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVTYQAHHVSRNKRGQVVGTRGGFRGCTIWLTGLSGAGKTTVSMALEEYL
VCHGIPCYTLDGDNIRQGLNKNLGFSPEDREENVRRIAEVAKLFADAGLV
CITSFISPYTQDRNNARQIHEGASLPFFEVFVDAPLHVCEQRDKGLYKKA
RAGEIKGFTGIDSEYEKPEAPELVLKTDSCDVNDCVQQVVELLNERDILP
Ligand information
Ligand IDADX
InChIInChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyIRLPACMLTUPBCL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OS(=O)(=O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[S](O)(=O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[S](O)(=O)=O)[C@@H](O)[C@H]3O
ACDLabs 10.04O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H14 N5 O10 P S
NameADENOSINE-5'-PHOSPHOSULFATE
ChEMBLCHEMBL572546
DrugBankDB03708
ZINCZINC000004228246
PDB chain2ofw Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2ofw Elucidation of the Active Conformation of the APS-Kinase Domain of Human PAPS Synthetase 1.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		G62 A63 G64 K65 T66 T67 R168 T204
Binding residue
(residue number reindexed from 1)		G36 A37 G38 K39 T40 T41 R142 T177
Annotation score5
Binding affinityMOAD: Ki=17uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2ofw, PDBe:2ofw, PDBj:2ofw
PDBsum2ofw
PubMed17276460
UniProtO43252|PAPS1_HUMAN Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1 (Gene Name=PAPSS1)

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