Structure of PDB 4k1w Chain D Binding Site BS02

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 IDCS2
InChIInChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1
InChIKeyRGHNJXZEOKUKBD-MBMOQRBOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(C(C(C(C(=O)O)O)O)O)O)O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O
OpenEye OEToolkits 1.5.0C([C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O
ACDLabs 10.04O=C(O)C(O)C(O)C(O)C(O)CO
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
FormulaC6 H12 O7
NameD-MANNONIC ACID;
D-MANNONATE
ChEMBL
DrugBank
ZINCZINC000002040884
PDB chain4k1w Chain D Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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 H212 E262 H312 P314 D316 E339 L389 W402
Binding residue
(residue number reindexed from 1)		D192 H194 E244 H294 P296 D298 E321 L371 W384
Annotation score5
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

View graph for
Molecular Function
View graph for
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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