Structure of PDB 2ko7 Chain A Binding Site BS01

Receptor Information
>2ko7 Chain A (length=117) Species: 28450 (Burkholderia pseudomallei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPGSMTVVTTESGLKYEDLTEGSGAEARAGQTVSVHYTGWLTDGQKFDSS
KDRNDPFAFVLGGGMVIKGWDEGVQGMKVGGVRRLTIPPQLGYGARGAGG
VIPPNATLVFEVELLDV
Ligand information
Ligand IDJZF
InChIInChI=1S/C19H29NO6/c1-4-26-18(24)10-20-16(22)8-13(9-17(20)23)7-15(21)14-6-11(2)5-12(3)19(14)25/h11-15,21H,4-10H2,1-3H3/t11-,12-,14-,15+/m0/s1
InChIKeyKWCVNASRVVSXHH-NZBPQXDJSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCOC(=O)CN1C(=O)CC(C[C@@H](O)[C@@H]2C[C@@H](C)C[C@H](C)C2=O)CC1=O
OpenEye OEToolkits 1.7.0CCOC(=O)CN1C(=O)CC(CC1=O)CC(C2CC(CC(C2=O)C)C)O
OpenEye OEToolkits 1.7.0CCOC(=O)CN1C(=O)CC(CC1=O)C[C@H]([C@@H]2C[C@H](C[C@@H](C2=O)C)C)O
CACTVS 3.352CCOC(=O)CN1C(=O)CC(C[CH](O)[CH]2C[CH](C)C[CH](C)C2=O)CC1=O
ACDLabs 11.02O=C1C(C)CC(C)CC1C(O)CC2CC(=O)N(C(=O)C2)CC(=O)OCC
FormulaC19 H29 N O6
Nameethyl (4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}-2,6-dioxopiperidin-1-yl)acetate
ChEMBLCHEMBL333448
DrugBank
ZINC
PDB chain2ko7 Chain A Residue 130 [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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PDB2ko7 The structure of a Burkholderia pseudomallei immunophilin-inhibitor complex reveals new approaches to antimicrobial development.
ResolutionN/A
Binding residue
(original residue number in PDB)		I67 W70 Y93
Binding residue
(residue number reindexed from 1)		I67 W70 Y93
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.19,Ki=6.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y37 F47 D48 I67 Y93 F110
Catalytic site (residue number reindexed from 1) Y37 F47 D48 I67 Y93 F110
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0006457 protein folding

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Molecular Function
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Biological Process
External links
PDB RCSB:2ko7, PDBe:2ko7, PDBj:2ko7
PDBsum2ko7
PubMed21574961
UniProtQ63J95

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