Structure of PDB 1hux Chain A Binding Site BS02

Receptor Information
>1hux Chain A (length=259) Species: 905 (Acidaminococcus fermentans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIYTLGIDVGSTASKCIILKDGKEIVAKSLVAVGTGTSGPARSISEVLEN
AHMKKEDMAFTLATGYGRNSLEGIADKQMSELSCHAMGASFIWPNVHTVI
DIGGQDVKVIHVENGTMTNFQMNDKCAAGTGRFLDVMANILEVKVSDLAE
LGAKSTKRVAISSTCTVFAESEVISQLSKGTDKIDIIAGIHRSVASRVIG
LANRVGIVKDVVMTGGVAQNYGVRGALEEGLGVEIKTSPLAQYNGALGAA
LYAYKKAAK
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-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)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1hux Chain A Residue 506 [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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PDB1hux Crystal structure of the Acidaminococcus fermentans 2-hydroxyglutaryl-CoA dehydratase component A.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G11 S12 T13 K16 S147 G217 V218 Q220 Q243
Binding residue
(residue number reindexed from 1)		G10 S11 T12 K15 S146 G216 V217 Q219 Q242
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.1.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0019552 glutamate catabolic process via 2-hydroxyglutarate

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1hux, PDBe:1hux, PDBj:1hux
PDBsum1hux
PubMed11243821
UniProtP11568|HGDC_ACIFV (R)-2-hydroxyglutaryl-CoA dehydratase activating ATPase (Gene Name=hgdC)

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