Structure of PDB 1m8p Chain B Binding Site BS01

Receptor Information
>1m8p Chain B (length=573) Species: 5076 (Penicillium chrysogenum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNG
GFSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAA
SRITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNT
VKEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRN
PMHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPR
YPNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSN
SKGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPA
GVKTLNISGTELRRRLRSGAHIPEWFSYPEVVKILRESNPPRATQGFTIF
LTGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTRED
RHTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLV
HVATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSK
QSVRSIVHEIILVLESQGFLERQ
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 chain1m8p Chain B Residue 575 [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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PDB1m8p Allosteric Inhibition via R-State Destabilization in ATP Sulfurylase from Penicillium chrysogenum
Resolution2.6 Å
Binding residue
(original residue number in PDB)		M405 R437 F446 R451 N454 P476 I477 A478 P479 R515 G528 F529 T530
Binding residue
(residue number reindexed from 1)		M405 R437 F446 R451 N454 P476 I477 A478 P479 R515 G528 F529 T530
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) T198 R199 H203 H206 R292
Catalytic site (residue number reindexed from 1) T198 R199 H203 H206 R292
Enzyme Commision number 2.7.7.4: sulfate adenylyltransferase.
Gene Ontology
Molecular Function
GO:0004020 adenylylsulfate kinase activity
GO:0004781 sulfate adenylyltransferase (ATP) 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:1m8p, PDBe:1m8p, PDBj:1m8p
PDBsum1m8p
PubMed12426581
UniProtQ12650|MET3_PENCH Sulfate adenylyltransferase (Gene Name=met3)

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