Structure of PDB 5clk Chain B Binding Site BS01

Receptor Information
>5clk Chain B (length=147) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKIEQPRWASKDSAAGAASTPDEKIVLEFMDALTSNDAAKLIEYFAEDTM
YQNMPLPPAYGRDAVEQTLAGLFTVMSYDAVETFHIGSSNGLVYTERVDV
LRALPTGKSYNVSVLGVFQLTEGKITGWRDYFDLREFEEAVDLPLRG
Ligand information
Ligand ID3ZQ
InChIInChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m0/s1
InChIKeyPFURGBBHAOXLIO-WDSKDSINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1CC[C@@H]([C@H](C1)O)O
ACDLabs 12.01OC1CCCCC1O
CACTVS 3.385O[CH]1CCCC[CH]1O
CACTVS 3.385O[C@H]1CCCC[C@@H]1O
OpenEye OEToolkits 1.9.2C1CCC(C(C1)O)O
FormulaC6 H12 O2
Name(1S,2S)-cyclohexane-1,2-diol
ChEMBL
DrugBank
ZINCZINC000003851104
PDB chain5clk Chain B Residue 201 [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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PDB5clk Crystal structure of SZ348 in complex with S,S-cyclohexanediol
Resolution2.701 Å
Binding residue
(original residue number in PDB)
N55 Y80 D101 L103
Binding residue
(residue number reindexed from 1)
N53 Y78 D99 L101
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y53 N55 R99 D101 D132
Catalytic site (residue number reindexed from 1) Y51 N53 R97 D99 D130
Enzyme Commision number 3.3.2.8: limonene-1,2-epoxide hydrolase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0018744 limonene-1,2-epoxide hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:5clk, PDBe:5clk, PDBj:5clk
PDBsum5clk
PubMed
UniProtQ9ZAG3|LIMA_RHOER Limonene-1,2-epoxide hydrolase (Gene Name=limA)

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