Structure of PDB 4k1w Chain D Binding Site BS01

Receptor Information
>4k1w Chain D (length=384) Species: 279238 (Novosphingobium aromaticivorans DSM 12444) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMKITAARVIITCPGRNFVTLKIETDQGVYGIGDATLNGRELSVVAYLQE
HVAPCLIGMDPRRIEDIWQYVYRGAYWRRGPVTMRAIAAVDMALWDIKAK
MAGMPLYQLLGGRSRDGIMVYGHANGSDIAETVEAVGHYIDMGYKAIRAQ
TGVPGILPSVTGWDTRKALNYVPKLFEELRKTYGFDHHLLHDGHHRYTPQ
EAANLGKMLEPYQLFWLEDCTPAENQEAFRLVRQHTVTPLAVGEIFNTIW
DAKDLIQNQLIDYIRATVVGAGGLTHLRRIADLASLYQVRTGCHGPTDLS
PVTMGCALHFDTWVPNFGIQEYMRHTEETDAVFPHDYWFEKGELFVGETP
GHGVDIDEELAAKYPYKPAYLPVARLEDGTMWNW
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 chain4k1w Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k1w Crystal structure of the A314P mutant of mannonate dehydratase from novosphingobium aromaticivorans complexed with mg and d-mannonate
Resolution1.646 Å
Binding residue
(original residue number in PDB)		D210 E236 E262
Binding residue
(residue number reindexed from 1)		D192 E218 E244
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G121 R147 Q149 D210 H212 E236 G261 E262 R283 T285 H312 E339 W402
Catalytic site (residue number reindexed from 1) G122 R148 Q150 D192 H194 E218 G243 E244 R265 T267 H294 E321 W384
Enzyme Commision number 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
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:4k1w, PDBe:4k1w, PDBj:4k1w
PDBsum4k1w
PubMed
UniProtA4XF23|MAND_NOVAD D-mannonate dehydratase (Gene Name=manD)

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