Structure of PDB 3cxo Chain B Binding Site BS02

Receptor Information
>3cxo Chain B (length=402) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IMTLPKIKHVRAWFIGGATAEKGAGGGDYHDQGGNHWIDDHIATPMSKYR
DYEQSRQSFGINVLGTLIVEVEAENRQTGFAVSTAGEMGCFIVEKHLNRF
IEGKCVSDIKLIHDQMLGATMYYSGSGGLVMNTISCVDLALWDLFGKVVG
LPVYKLLGGAVRDEIQFYATGARPDLAKEMGFIGGKMPTHWGPHDGDAGI
RKDAAMVADMREKCGPDFWLMLDCWMSQDVNYATKLAHACAPFNLKWIEE
CLPPQQYEGYRELKRNAPAGMMVTSGEHHGTLQSFRTLAETGIDIMQPDV
GWCGGLTTLVEIAALAKSRGQLVVPHGSSVYSHHAVITFTNTPFSEFLMT
SPDCSTLRPQFDPILLDEPVPVNGRIHKSVLDKPGFGVELNRDCHLKRPY
SH
Ligand information
Ligand ID1N5
InChIInChI=1S/C7H14O5/c8-3-1-2-5(9)4-6(10)7(11)12/h5-6,8-10H,1-4H2,(H,11,12)/t5-,6+/m0/s1
InChIKeyUZWBQTOHZVUOKI-NTSWFWBYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCCC[C@H](O)C[C@@H](O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(CC(C(=O)O)O)O)CO
CACTVS 3.341OCCC[CH](O)C[CH](O)C(O)=O
OpenEye OEToolkits 1.5.0C(C[C@@H](C[C@H](C(=O)O)O)O)CO
ACDLabs 10.04O=C(O)C(O)CC(O)CCCO
FormulaC7 H14 O5
Name(2R,4S)-2,4,7-trihydroxyheptanoic acid
ChEMBL
DrugBank
ZINCZINC000058631566
PDB chain3cxo Chain B 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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PDB3cxo Evolution of enzymatic activities in the enolase superfamily: L-rhamnonate dehydratase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H33 I45 R59 K189 P191 D226 W228 E280 H329 E349
Binding residue
(residue number reindexed from 1)		H30 I42 R56 K186 P188 D223 W225 E277 H326 E346
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y55 K189 P191 G195 H197 A201 D226 W228 E252 T277 G279 E280 Q300 D302 H329 E349 S354
Catalytic site (residue number reindexed from 1) Y52 K186 P188 G192 H194 A198 D223 W225 E249 T274 G276 E277 Q297 D299 H326 E346 S351
Enzyme Commision number 4.2.1.90: L-rhamnonate dehydratase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0046872 metal ion binding
GO:0050032 L-rhamnonate 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:3cxo, PDBe:3cxo, PDBj:3cxo
PDBsum3cxo
PubMed18754693
UniProtQ8ZNF9|RHMD_SALTY L-rhamnonate dehydratase (Gene Name=rhmD)

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