Structure of PDB 3f6g Chain B Binding Site BS02

Receptor Information
>3f6g Chain B (length=115) Species: 173 (Leptospira interrogans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTK
ITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKTFKTMGVHPDQTV
AAVHATEKMLNQILQ
Ligand information
Ligand IDILE
InChIInChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
InChIKeyAGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)O)N
CACTVS 3.341CC[CH](C)[CH](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)C(C)CC
CACTVS 3.341CC[C@H](C)[C@H](N)C(O)=O
FormulaC6 H13 N O2
NameISOLEUCINE
ChEMBLCHEMBL1233584
DrugBankDB00167
ZINCZINC000003581355
PDB chain3f6g Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f6g Molecular basis of the inhibitor selectivity and insights into the feedback inhibition mechanism of citramalate synthase from Leptospira interrogans
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G428 Y430 D431 Y454
Binding residue
(residue number reindexed from 1)		G39 Y41 D42 Y65
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.72,Ki=19uM
Enzymatic activity
Enzyme Commision number 2.3.3.21: (R)-citramalate synthase.
Gene Ontology
Molecular Function
GO:0003852 2-isopropylmalate synthase activity
Biological Process
GO:0009098 L-leucine biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3f6g, PDBe:3f6g, PDBj:3f6g
PDBsum3f6g
PubMed19351325
UniProtQ8F3Q1|CIMA_LEPIN (R)-citramalate synthase CimA (Gene Name=cimA)

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