Structure of PDB 1m7g Chain C Binding Site BS03

Receptor Information
>1m7g Chain C (length=209) Species: 5076 (Penicillium chrysogenum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STNITFHASALTRSERTELRNQRGLTIWLTGLSASGKSTLAVELEHQLVR
DRRVHAYRLDGDNIRFGLNKDLGFSEADRNENIRRIAEVAKLFADSNSIA
ITSFISPYRKDRDTARQLHEVATPGEETGLPFVEVYVDVPVEVAEQRDPK
GLYKKAREGVIKEFTGISAPYEAPANPEVHVKNYELPVQDAVKQIIDYLD
TKGYLPAKK
Ligand information
Ligand IDAV2
InChIInChI=1S/C10H13N5O10P2.H2O.O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);1H2;;/q-2;;;+3/p-1/t4-,6-,7-,10-;;;/m1.../s1
InChIKeyPCCLXHWRDHBBRF-MSQVLRTGSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[V](=O)(O4)O)N
OpenEye OEToolkits 1.7.5c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)OP(=O)(O)O)O[V](=O)(O4)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@H]4O[V](O)(=O)O[C@@H]34
ACDLabs 10.04O=[V]1(OC2C(OC(C2O1)COP(=O)(O)OP(=O)(O)O)n3c4ncnc(N)c4nc3)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH]4O[V](O)(=O)O[CH]34
FormulaC10 H14 N5 O12 P2 V
NameADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE
ChEMBL
DrugBank
ZINC
PDB chain1m7g Chain C Residue 1306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1m7g Ligand-Induced Structural Changes in Adenosine 5'-Phosphosulfate Kinase from Penicillium chrysogenum.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		A35 S36 G37 K38 S39 T40 R148 N184 L187 V189
Binding residue
(residue number reindexed from 1)		A34 S35 G36 K37 S38 T39 R147 N183 L186 V188
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.25: adenylyl-sulfate kinase.
Gene Ontology
Molecular Function
GO:0004020 adenylylsulfate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0000103 sulfate assimilation
GO:0009086 methionine biosynthetic process
GO:0016310 phosphorylation
GO:0019344 cysteine biosynthetic process
GO:0070814 hydrogen sulfide biosynthetic process
Cellular Component
GO:0005829 cytosol

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Biological Process
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Cellular Component
External links
PDB RCSB:1m7g, PDBe:1m7g, PDBj:1m7g
PDBsum1m7g
PubMed12427029
UniProtQ12657|KAPS_PENCH Adenylyl-sulfate kinase

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