Structure of PDB 6iey Chain A Binding Site BS01
Receptor Information
>6iey Chain A (length=307) Species:
77133
(uncultured bacterium) [
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MPLNPHVEALLQMMAQMPAPAEIRAVFDNLAAPPQVARVENIAISLDGRD
LDARLYVPEDADERPALMVYYHGGGWVIGTLDTHDGTCRALAQKSGCAVL
SIAYRLAPEYRYPAPAEDCYDALVWAKQNAATLGVDGDRLAVGGDAAGGN
LAAAVAIMARDRNGPALRHQLLIYPVTDNDFTLASYAENGGGEYYLSTDG
MRWFWGHYLGDTAAENAPLAAVLNVADLSGLAPATVITAEYDPLRDEGIA
YAKKLDAAGVPVDAATAPGMIHGFFSMFEAVPDSWEWIERGASNLKRDLA
LEHHHHH
Ligand information
Ligand ID
CLM
InChI
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1
InChIKey
WIIZWVCIJKGZOK-RKDXNWHRSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
CACTVS 3.341
OC[CH](NC(=O)C(Cl)Cl)[CH](O)c1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0
c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
CACTVS 3.341
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O
ACDLabs 10.04
ClC(Cl)C(=O)NC(C(O)c1ccc([N+]([O-])=O)cc1)CO
Formula
C11 H12 Cl2 N2 O5
Name
CHLORAMPHENICOL
ChEMBL
CHEMBL130
DrugBank
DB00446
ZINC
ZINC000000113382
PDB chain
6iey Chain A Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
6iey
Crystal structure of chloramphenicol-metabolizing enzyme EstDL136 from a metagenome.
Resolution
2.097 Å
Binding residue
(original residue number in PDB)
H91 Y202 H279 G280 S283
Binding residue
(residue number reindexed from 1)
H84 Y195 H272 G273 S276
Annotation score
1
Enzymatic activity
Enzyme Commision number
3.1.1.1
: carboxylesterase.
Gene Ontology
Molecular Function
GO:0016787
hydrolase activity
GO:0106435
carboxylesterase activity
View graph for
Molecular Function
External links
PDB
RCSB:6iey
,
PDBe:6iey
,
PDBj:6iey
PDBsum
6iey
PubMed
30645605
UniProt
G3CR02
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