Structure of PDB 2oq2 Chain B Binding Site BS01

Receptor Information
>2oq2 Chain B (length=252) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKTYHLNNDIIVTQEQLDHWNEQLIKLETPQEIIAWSIVTFPHLFQTTAF
GLTGLVTIDMLSKLSEKYYMPELLFIDTLHHFPQTLTLKNEIEKKYYQPK
NQTIHVYKPDGCESEADFASKYGDFLWEKDDDKYDYLAKVEPAHRAYKEL
HISAVFTGRRKSQGSARSQLSIIEIDELNGILKINPLINWTFEQVKQYID
ANNVPYNELLDLGYRSIGDYHSTQPVKEGEDERAGRWCGIHEASRFAQFL
KQ
Ligand information
Ligand IDA3P
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyWHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC10 H15 N5 O10 P2
NameADENOSINE-3'-5'-DIPHOSPHATE
ChEMBLCHEMBL574817
DrugBankDB01812
ZINCZINC000004228234
PDB chain2oq2 Chain B Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2oq2 Crystal structure of Saccharomyces cerevisiae 3'-phosphoadenosine-5'-phosphosulfate reductase complexed with adenosine 3',5'-bisphosphate.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T47 T48 A49 G51 G54 I76 T157 G158 R167 R233 R236 H248
Binding residue
(residue number reindexed from 1)		T47 T48 A49 G51 G54 I76 T157 G158 R167 R233 R236 H241
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) L210 Y214
Catalytic site (residue number reindexed from 1) L210 Y214
Enzyme Commision number 1.8.4.8: phosphoadenylyl-sulfate reductase (thioredoxin).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004604 phosphoadenylyl-sulfate reductase (thioredoxin) activity
GO:0016491 oxidoreductase activity
GO:0016667 oxidoreductase activity, acting on a sulfur group of donors
GO:0098624 3'-phosphoadenylylselenate reductase activity
Biological Process
GO:0000103 sulfate assimilation
GO:0006750 glutathione biosynthetic process
GO:0009086 methionine biosynthetic process
GO:0019344 cysteine biosynthetic process
GO:0019379 sulfate assimilation, phosphoadenylyl sulfate reduction by phosphoadenylyl-sulfate reductase (thioredoxin)
GO:0070814 hydrogen sulfide biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2oq2, PDBe:2oq2, PDBj:2oq2
PDBsum2oq2
PubMed18991405
UniProtP18408|MET16_YEAST Phosphoadenosine phosphosulfate reductase (Gene Name=MET16)

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