Structure of PDB 5clk Chain B Binding Site BS01
Receptor Information
>5clk Chain B (length=147) Species:
1833
(Rhodococcus erythropolis) [
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SKIEQPRWASKDSAAGAASTPDEKIVLEFMDALTSNDAAKLIEYFAEDTM
YQNMPLPPAYGRDAVEQTLAGLFTVMSYDAVETFHIGSSNGLVYTERVDV
LRALPTGKSYNVSVLGVFQLTEGKITGWRDYFDLREFEEAVDLPLRG
Ligand information
Ligand ID
3ZQ
InChI
InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m0/s1
InChIKey
PFURGBBHAOXLIO-WDSKDSINSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.9.2
C1CC[C@@H]([C@H](C1)O)O
ACDLabs 12.01
OC1CCCCC1O
CACTVS 3.385
O[CH]1CCCC[CH]1O
CACTVS 3.385
O[C@H]1CCCC[C@@H]1O
OpenEye OEToolkits 1.9.2
C1CCC(C(C1)O)O
Formula
C6 H12 O2
Name
(1S,2S)-cyclohexane-1,2-diol
ChEMBL
DrugBank
ZINC
ZINC000003851104
PDB chain
5clk Chain B Residue 201 [
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Receptor-Ligand Complex Structure
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PDB
5clk
Crystal structure of SZ348 in complex with S,S-cyclohexanediol
Resolution
2.701 Å
Binding residue
(original residue number in PDB)
N55 Y80 D101 L103
Binding residue
(residue number reindexed from 1)
N53 Y78 D99 L101
Annotation score
1
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
PDBsum
5clk
PubMed
UniProt
Q9ZAG3
|LIMA_RHOER Limonene-1,2-epoxide hydrolase (Gene Name=limA)
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