Structure of PDB 4k1w Chain B Binding Site BS03

Receptor Information
>4k1w Chain B (length=386) 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
TGVPGIKSLPSVTGWDTRKALNYVPKLFEELRKTYGFDHHLLHDGHHRYT
PQEAANLGKMLEPYQLFWLEDCTPAENQEAFRLVRQHTVTPLAVGEIFNT
IWDAKDLIQNQLIDYIRATVVGAGGLTHLRRIADLASLYQVRTGCHGPTD
LSPVTMGCALHFDTWVPNFGIQEYMRHTEETDAVFPHDYWFEKGELFVGE
TPGHGVDIDEELAAKYPYKPAYLPVARLEDGTMWNW
Ligand information
Ligand IDPDO
InChIInChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
InChIKeyYPFDHNVEDLHUCE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(CO)CO
ACDLabs 11.02
CACTVS 3.352		OCCCO
FormulaC3 H8 O2
Name1,3-PROPANDIOL
ChEMBLCHEMBL379652
DrugBankDB02774
ZINCZINC000001529437
PDB chain4k1w Chain B Residue 505 [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)		W181 H209 Y215
Binding residue
(residue number reindexed from 1)		W165 H193 Y199
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 D194 H196 E220 G245 E246 R267 T269 H296 E323 W386
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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