Structure of PDB 5cb6 Chain F Binding Site BS01

Receptor Information
>5cb6 Chain F (length=173) Species: 1111708 (Synechocystis sp. PCC 6803 substr. Kazusa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGVTIWLTGLSGAGKTTITHALEKKLRDSGYRLEVLDGDVVRTNLTKGLG
FSKEDRDTNIRRIGFVSHLLTRNGVIVLVSAISPYAAIRQEVKHTIGDFL
EVFVNAPLAVCEERDVKGLYAKARSGEIKGFTGIDDPYEPPTNPDVECRT
DLEELDESVGKIWQKLVDLKYIE
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 chain5cb6 Chain F Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cb6 Recapitulating the Structural Evolution of Redox Regulation in Adenosine 5'-Phosphosulfate Kinase from Cyanobacteria to Plants.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		D42 R45 F54 R59 N62 A84 I85 K120 L122 G133 F134
Binding residue
(residue number reindexed from 1)		D39 R42 F51 R56 N59 A81 I82 K117 L119 G130 F131
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.25: adenylyl-sulfate kinase.
Gene Ontology
Molecular Function
GO:0004020 adenylylsulfate kinase activity
GO:0004781 sulfate adenylyltransferase (ATP) activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0000103 sulfate assimilation
GO:0010134 sulfate assimilation via adenylyl sulfate reduction
GO:0016310 phosphorylation
GO:0019379 sulfate assimilation, phosphoadenylyl sulfate reduction by phosphoadenylyl-sulfate reductase (thioredoxin)
GO:0070814 hydrogen sulfide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5cb6, PDBe:5cb6, PDBj:5cb6
PDBsum5cb6
PubMed26294763
UniProtP72940|CYSC_SYNY3 Probable adenylyl-sulfate kinase (Gene Name=cysC)

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