Structure of PDB 6iey Chain A Binding Site BS01

Receptor Information
>6iey Chain A (length=307) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPLNPHVEALLQMMAQMPAPAEIRAVFDNLAAPPQVARVENIAISLDGRD
LDARLYVPEDADERPALMVYYHGGGWVIGTLDTHDGTCRALAQKSGCAVL
SIAYRLAPEYRYPAPAEDCYDALVWAKQNAATLGVDGDRLAVGGDAAGGN
LAAAVAIMARDRNGPALRHQLLIYPVTDNDFTLASYAENGGGEYYLSTDG
MRWFWGHYLGDTAAENAPLAAVLNVADLSGLAPATVITAEYDPLRDEGIA
YAKKLDAAGVPVDAATAPGMIHGFFSMFEAVPDSWEWIERGASNLKRDLA
LEHHHHH
Ligand information
Ligand IDCLM
InChIInChI=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
InChIKeyWIIZWVCIJKGZOK-RKDXNWHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
CACTVS 3.341OC[CH](NC(=O)C(Cl)Cl)[CH](O)c1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
CACTVS 3.341OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O
ACDLabs 10.04ClC(Cl)C(=O)NC(C(O)c1ccc([N+]([O-])=O)cc1)CO
FormulaC11 H12 Cl2 N2 O5
NameCHLORAMPHENICOL
ChEMBLCHEMBL130
DrugBankDB00446
ZINCZINC000000113382
PDB chain6iey Chain A Residue 401 [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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PDB6iey Crystal structure of chloramphenicol-metabolizing enzyme EstDL136 from a metagenome.
Resolution2.097 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 score1
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
PDBsum6iey
PubMed30645605
UniProtG3CR02

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