Structure of PDB 1i2d Chain B Binding Site BS02

Receptor Information
>1i2d Chain B (length=572) Species: 5076 (Penicillium chrysogenum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNGG
FSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAGS
RITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNTV
KEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRNP
MHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPRY
PNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSNS
KGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPAG
VKTLNISGTELRRRLRSGAHIPEWFSYPEVVKILRESNPPRATQGFTIFL
TGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTREDR
HTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLVH
VATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSKQ
SVRSIVHEIILVLESQGFLERQ
Ligand information
Ligand IDADX
InChIInChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyIRLPACMLTUPBCL-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)OS(=O)(=O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[S](O)(=O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[S](O)(=O)=O)[C@@H](O)[C@H]3O
ACDLabs 10.04O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H14 N5 O10 P S
NameADENOSINE-5'-PHOSPHOSULFATE
ChEMBLCHEMBL572546
DrugBankDB03708
ZINCZINC000004228246
PDB chain1i2d Chain B Residue 577 [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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PDB1i2d Crystal structure of ATP sulfurylase from Penicillium chrysogenum: insights into the allosteric regulation of sulfate assimilation.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		M405 D434 R437 F446 R451 N454 P476 I477 P479 G528 F529 T530
Binding residue
(residue number reindexed from 1)		M404 D433 R436 F445 R450 N453 P475 I476 P478 G527 F528 T529
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T198 R199 H203 H206 R292
Catalytic site (residue number reindexed from 1) T197 R198 H202 H205 R291
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:1i2d, PDBe:1i2d, PDBj:1i2d
PDBsum1i2d
PubMed11389593
UniProtQ12650|MET3_PENCH Sulfate adenylyltransferase (Gene Name=met3)

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