Structure of PDB 1g64 Chain B Binding Site BS02

Receptor Information
>1g64 Chain B (length=190) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQRQQKVKDRVDARVAQAQEERGIIIVFTGNGKGKTTAAFGTAARAVGHG
KNVGVVQFIKGTWPNGERNLLEPHGVEFQVMATGFTWETQNREADTAACM
AVWQHGKRMLADPLLDMVVLDELTYMVAYDYLPLEEVISALNARPGHQTV
IITGRGCHRDILDLADTVSELRPVKHAFDAGVKAQMGIDY
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain1g64 Chain B Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1g64 Three-dimensional structure of ATP:corrinoid adenosyltransferase from Salmonella typhimurium in its free state, complexed with MgATP, or complexed with hydroxycobalamin and MgATP.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K239 G240 K241 T242 T243 E328 H382 D395
Binding residue
(residue number reindexed from 1)		K33 G34 K35 T36 T37 E122 H176 D189
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) N237 K239 K241 T242 T243 F291 W293 E328
Catalytic site (residue number reindexed from 1) N31 K33 K35 T36 T37 F85 W87 E122
Enzyme Commision number 2.5.1.17: corrinoid adenosyltransferase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008817 corrinoid adenosyltransferase activity
GO:0016740 transferase activity
Biological Process
GO:0006779 porphyrin-containing compound biosynthetic process
GO:0009236 cobalamin biosynthetic process
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:1g64, PDBe:1g64, PDBj:1g64
PDBsum1g64
PubMed11148030
UniProtP31570|BTUR_SALTY Corrinoid adenosyltransferase CobA (Gene Name=btuR)

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