Structure of PDB 2qw0 Chain X Binding Site BS01

Receptor Information
>2qw0 Chain X (length=498) Species: 206162 (Alcaligenes sp. AL3007) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQTVNEMLRRAATRAPDHCALAVPARGLRLTHAELRARVEAVAARLHADG
LRPQQRVAVVAPNSADVVIAILALHRLGAVPALLNPRLKSAELAELIKRG
EMTAAVIAVQVADAIFQSGSGARIIFLGDLVRDGEPYSYGPPIEDPQREP
AQPAFIFYTSGLPKAAIIPQRAAESRVLFMSTQVGLRHGRHNVVLGLMPL
YHVVGFFAVLVAALALDGTYVVVEEFRPVDALQLVQQEQVTSLFATPTHL
DALAAAAAHAGSSLKLDSLRHVTFAGATMPDAVLETVHQHLPGEKVNAYG
TTEAMNSLYMRQPKTGTEMAPGFFSEVRIVRIGGGVDEIVANGEEGELIV
AASDSAFVGYLNQPQATAEKLQDGWYRTSDVAVWTPEGTVRILGRVDDMI
ISGGENIHPSEIERVLGTAPGVTEVVVIGLADQRWGQSVTACVVPRLGET
LSADALDTFCRSSELADFKRPKRYFILDQLPKNALNKVLRRQLVQQVS
Ligand information
Ligand ID34Z
InChIInChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKeyVPHHJAOJUJHJKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1ccc(C(=O)O)cc1Cl
CACTVS 3.341OC(=O)c1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)Cl)Cl
FormulaC7 H4 Cl2 O2
Name3,4-dichlorobenzoate
ChEMBLCHEMBL21015
DrugBank
ZINCZINC000000388271
PDB chain2qw0 Chain X Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qw0 Rational redesign of the 4-chlorobenzoate binding site of 4-chlorobenzoate: coenzyme a ligase for expanded substrate range.
Resolution2.56 Å
Binding residue
(original residue number in PDB)		H207 V209 A303 G305 T306 M310 N311
Binding residue
(residue number reindexed from 1)		H202 V204 A298 G300 T301 M305 N306
Annotation score2
Enzymatic activity
Enzyme Commision number 6.2.1.33: 4-chlorobenzoate--CoA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0016874 ligase activity
GO:0031956 medium-chain fatty acid-CoA ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006631 fatty acid metabolic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qw0, PDBe:2qw0, PDBj:2qw0
PDBsum2qw0
PubMed18027984
UniProtQ8GN86

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