Structure of PDB 2goy Chain B Binding Site BS02

Receptor Information
>2goy Chain B (length=223) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFDLPALASSLADKSPQDILKAAFEHFGDELWISFSGAEDVVLVDMAWKL
NRNVKVFSLDTGRLHPETYRFIDQVREHYGIAIDVLSPDPRLLEPLVKEK
GLFSFYRDGHGECCGIRKIEPLKRKLAGVRAWATGQRRDQSPGTRSQVAV
LEIDGAFSTPEKPLYKFNPLSSMTSEEVWGYIRMLELPYNSLHERGYISI
GCEPCTRPVLPNQHEREGRWWWE
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 chain2goy Chain B Residue 310 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2goy Substrate Recognition, Protein Dynamics, and Iron-Sulfur Cluster in Pseudomonas aeruginosa Adenosine 5'-Phosphosulfate Reductase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		S60 F61 S62 D66 S84 L85 G161 R245
Binding residue
(residue number reindexed from 1)		S34 F35 S36 D40 S58 L59 G135 R219
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H219 Y223
Catalytic site (residue number reindexed from 1) H193 Y197
Enzyme Commision number 1.8.4.10: adenylyl-sulfate reductase (thioredoxin).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004604 phosphoadenylyl-sulfate reductase (thioredoxin) activity
GO:0016491 oxidoreductase activity
GO:0043866 adenylyl-sulfate reductase (thioredoxin) activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0000103 sulfate assimilation
GO:0019344 cysteine biosynthetic process
GO:0019379 sulfate assimilation, phosphoadenylyl sulfate reduction by phosphoadenylyl-sulfate reductase (thioredoxin)
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2goy, PDBe:2goy, PDBj:2goy
PDBsum2goy
PubMed17010373
UniProtO05927|CYSH_PSEAE Adenosine 5'-phosphosulfate reductase (Gene Name=cysH)

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