Structure of PDB 1m7h Chain A Binding Site BS02

Receptor Information
>1m7h Chain A (length=203) Species: 5076 (Penicillium chrysogenum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHASALTRSERTELRNQRGLTIWLTGLSASGKSTLAVELEHQLVRDRRVH
AYRLDGDNIRFGLNKDLGFSEADRNENIRRIAEVAKLFADSNSIAITSFI
SPYRKDRDTARQLHEVATPGEETGLPFVEVYVDVPVEVAEQRDPKGLYKK
AREGVIKEFTGISAPYEAPANPEVHVKNYELPVQDAVKQIIDYLDTKGYL
PAK
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/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/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-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)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1m7h Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1m7h Ligand-Induced Structural Changes in Adenosine 5'-Phosphosulfate Kinase from Penicillium chrysogenum.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A35 S36 G37 K38 S39 T40 R148 P150 N184 L187 V189
Binding residue
(residue number reindexed from 1)		A29 S30 G31 K32 S33 T34 R142 P144 N178 L181 V183
Annotation score5
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:1m7h, PDBe:1m7h, PDBj:1m7h
PDBsum1m7h
PubMed12427029
UniProtQ12657|KAPS_PENCH Adenylyl-sulfate kinase

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