Structure of PDB 8dq9 Chain A Binding Site BS01

Receptor Information
>8dq9 Chain A (length=351) Species: 571 (Klebsiella oxytoca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDEMYMARALKLAARGRFTTHPNPNVGCVIVKDGEIVGEGFHYRAGEPHA
EVHALRMAGDKAKGATAYVTLEPCPCCDALIAAGVARVVAAMQDPNPAGR
GLYRLQQAGIDVSHGLMMNEAEALNKGFLKRMRTGFPWIQLKMGASLDGR
TAMASGESQWITSPQARRDVQRLRAQSHAILTSSATVLADDPALTVRWQE
LSADTQALYPQENLRQPLRIVIDSQNRVTPEHRIIQQQGETLFARTHADE
RAWPDNVRTLLVPEHNGHLDLVLLMMQLGKQQVNSIWVEAGPTLAGALLQ
AGLVDELIVYIAPKLLGSDARGLCALPGLPHFKFNEIRQVGPDVCLHLTT
A
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain8dq9 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dq9 Crystal structure of GDP bound 3-dehydroquinate dehydratase I from Klebsiella oxytoca
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H58 C83 C92
Binding residue
(residue number reindexed from 1)		H49 C74 C76
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.193: 5-amino-6-(5-phosphoribosylamino)uracil reductase.
3.5.4.26: diaminohydroxyphosphoribosylaminopyrimidine deaminase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008270 zinc ion binding
GO:0008703 5-amino-6-(5-phosphoribosylamino)uracil reductase activity
GO:0008835 diaminohydroxyphosphoribosylaminopyrimidine deaminase activity
GO:0016491 oxidoreductase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0050661 NADP binding
Biological Process
GO:0009231 riboflavin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8dq9, PDBe:8dq9, PDBj:8dq9
PDBsum8dq9
PubMed
UniProtA0A0H3FX83

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