Structure of PDB 4kpl Chain B Binding Site BS02

Receptor Information
>4kpl Chain B (length=390) Species: 290398 (Chromohalobacter israelensis DSM 3043) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKIRDAYTIVTCPGRNFVTLKIVTESGTHGIGDATLNGREMAVAAYLDEH
VVPALIGRDAGRIEDTWQYLYRGAYWRRGPVTMTAIAAVDMALWDIKAKA
AGMPLYQLLGGKSRERVMTYAHCTGQTIEDCLGEVARHVELGYRAVRVQS
GVPGIEEPADSSLPAEHVWSTEKYLNHAPKLFAAVRERFGDDLHVLHDVH
HRLTPIEAARLGKAVEPYHLFWLEDCVPAENQESLRLIREHTTTPLAIGE
VFNSIHDCRELIQNQWIDYIRMPLTHGGGITAMRRVADLASLYHVRTGFH
GPTDLSPVCLGAAIHFDTWVPNFGIQEHMPHTDETDAVFPHDYRFEDGHF
LAGESPGHGVDIDEELAAKYPYERASLPVNRLEDGTLWHW
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain4kpl Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kpl Crystal structure of d-mannonate dehydratase from chromohalobacter salexigens complexed with Mg,d-mannonate and 2-keto-3-deoxy-d-gluconate
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D213 E239 E265
Binding residue
(residue number reindexed from 1)		D198 E224 E250
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H124 R149 Q151 D213 H215 E239 G264 E265 R286 P288 H315 G316 E342 W405
Catalytic site (residue number reindexed from 1) H122 R147 Q149 D198 H200 E224 G249 E250 R271 P273 H300 G301 E327 W390
Enzyme Commision number 4.2.1.-
4.2.1.39: gluconate dehydratase.
4.2.1.8: mannonate dehydratase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008927 mannonate dehydratase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0047929 gluconate dehydratase activity
Biological Process
GO:0009063 amino acid catabolic process
GO:0016052 carbohydrate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4kpl, PDBe:4kpl, PDBj:4kpl
PDBsum4kpl
PubMed
UniProtQ1QT89|DMGD_CHRSD D-galactonate dehydratase family member ManD (Gene Name=manD)

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