Structure of PDB 4k2s Chain D Binding Site BS02

Receptor Information
>4k2s Chain D (length=391) 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
GVPGIETTYGVSSLPAEHVWSTEKYLNHAPKLFAAVRERFGDDLHVLHDV
HHRLTPIEAARLGKAVEPYHLFWLEDCVPAENQESLRLIREHTTTPLAIG
EVFNSIHDCRELIQNQWIDYIRMPLTHGGGITAMRRVADLASLYHVRTGF
HGATDLSPVCLGAAIHFDTWVPNFGIQEHMPHTDETDAVFPHDYRFEDGH
FLAGESPGHGVDIDEELAAKYPYERASLPVNRLEDGTLWHW
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 chain4k2s Chain D Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k2s Crystal structure of the mutant P317A of d-mannonate dehydratase from chromohalobacter salexigens complexed with mg and d-gluconate
Resolution1.699 Å
Binding residue
(original residue number in PDB)		D213 E239 E265
Binding residue
(residue number reindexed from 1)		D199 E225 E251
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H124 R149 Q151 Y161 D213 H215 E239 G264 E265 R286 P288 H315 G316 E342 W405
Catalytic site (residue number reindexed from 1) H122 R147 Q149 Y159 D199 H201 E225 G250 E251 R272 P274 H301 G302 E328 W391
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4k2s, PDBe:4k2s, PDBj:4k2s
PDBsum4k2s
PubMed
UniProtQ1QT89|DMGD_CHRSD D-galactonate dehydratase family member ManD (Gene Name=manD)

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