Structure of PDB 2qvx Chain X Binding Site BS01

Receptor Information
>2qvx Chain X (length=500) Species: 206162 (Alcaligenes sp. AL3007) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQTVNEMLRRAATRAPDHCALAVPARGLRLTHAELRARVEAVAARLHADG
LRPQQRVAVVAPNSADVVIAILALHRLGAVPALLNPRLKSAELAELIKRG
EMTAAVIAVGRQVADAIFQSGSGARIIFLGDLVRDGEPYSYGPPIEDPQR
EPAQPAFIFYTSTGLPKAAIIPQRAAESRVLFMSTQVGLRHGRHNVVLGL
MPLYHVVGFFAVLVAALALDGTYVVVEEFRPVDALQLVQQEQVTSLFATP
THLDALAAAAAHAGSSLKLDSLRHVTFAGATMPDAVLETVHQHLPGEKVN
GYGTTEAMNSLYMRQPKTGTEMAPGFFSEVRIVRIGGGVDEIVANGEEGE
LIVAASDSAFVGYLNQPQATAEKLQDGWYRTSDVAVWTPEGTVRILGRVD
DMIISGGENIHPSEIERVLGTAPGVTEVVVIGLADQRWGQSVTACVVPRL
GETLSADALDTFCRSSELADFKRPKRYFILDQLPKNALNKVLRRQLVQQV
Ligand information
Ligand ID3BZ
InChIInChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyLULAYUGMBFYYEX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c1cc(Cl)ccc1
CACTVS 3.341OC(=O)c1cccc(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)C(=O)O
FormulaC7 H5 Cl O2
Name3-chlorobenzoate
ChEMBLCHEMBL20563
DrugBank
ZINCZINC000000156863
PDB chain2qvx 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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PDB2qvx Rational redesign of the 4-chlorobenzoate binding site of 4-chlorobenzoate: coenzyme a ligase for expanded substrate range.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H207 V209 G305 T306 M310
Binding residue
(residue number reindexed from 1)		H205 V207 G303 T304 M308
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:2qvx, PDBe:2qvx, PDBj:2qvx
PDBsum2qvx
PubMed18027984
UniProtQ8GN86

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