Structure of PDB 3cr7 Chain A Binding Site BS02

Receptor Information
>3cr7 Chain A (length=179) Species: 5076 (Penicillium chrysogenum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGLTIWLTGLSASGKSTLAVELEHQLVRDRRVHAYRLDGDNIRFGLNKDL
GFSEADRNENIRRIAEVAKLFADSNSIAITSFISPYRKDRDTARQLHEVT
GLPFVEVYVDVPVEVAEQRDPKGLYKKAREGVIKEFTGISAPYEAPANPE
VHVKNYELPVQDAVKQIIDYLDTKGYLPA
Ligand information
Ligand IDPPS
InChIInChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1
InChIKeyGACDQMDRPRGCTN-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[S](O)(=O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[S](O)(=O)=O)[CH](O[P](O)(O)=O)[CH]3O
ACDLabs 10.04O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
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)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N
FormulaC10 H15 N5 O13 P2 S
Name3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE
ChEMBL
DrugBankDB02902
ZINCZINC000004228233
PDB chain3cr7 Chain A Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cr7 Truncated APS kinase from Pencillium chrysogenum: Insight into the function of the N-terminal helix
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R66 F75 R80 N83 F105 I106 S107 P108 K151 L153 E164 F165 T166
Binding residue
(residue number reindexed from 1)		R43 F52 R57 N60 F82 I83 S84 P85 K122 L124 E135 F136 T137
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:3cr7, PDBe:3cr7, PDBj:3cr7
PDBsum3cr7
PubMed
UniProtQ12657|KAPS_PENCH Adenylyl-sulfate kinase

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