Structure of PDB 3dlp Chain X Binding Site BS01

Receptor Information
>3dlp Chain X (length=504) 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
EPAQPAFIFYTSGTTGLPKAAIIPQRAAESRVLFMSTQVGLRHGRHNVVL
GLMPLYHVVGFFAVLVAALALDGTYVVVEEFRPVDALQLVQQEQVTSLFA
TPTHLDALAAAAAHAGSSLKLDSLRHVTFAGATMPDAVLETVHQHLPGEK
VNIYGTTEAMNSLYMRQPKTGTEMAPGFFSEVRIVRIGGGVDEIVANGEE
GELIVAASDSAFVGYLNQPQATAEKLQDGWYRTSDVAVWTPEGTVRILGR
VPDMIISGGENIHPSEIERVLGTAPGVTEVVVIGLADQRWGQSVTACVVP
RLGETLSADALDTFCRSSELADFKRPKRYFILDQLPKNALNKVLRRQLVQ
QVSS
Ligand information
Ligand ID174
InChIInChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyXRHGYUZYPHTUJZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1ccc(Cl)cc1
ACDLabs 10.04O=C(O)c1ccc(Cl)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)O)Cl
FormulaC7 H5 Cl O2
Name4-CHLORO-BENZOIC ACID
ChEMBLCHEMBL618
DrugBankDB03728
ZINCZINC000000156865
PDB chain3dlp Chain X Residue 909 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dlp The mechanism of domain alternation in the acyl-adenylate forming ligase superfamily member 4-chlorobenzoate: coenzyme A ligase
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F184 H207 V209 I303 G305 T306 M310 N311
Binding residue
(residue number reindexed from 1)		F184 H207 V209 I303 G305 T306 M310 N311
Annotation score5
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:3dlp, PDBe:3dlp, PDBj:3dlp
PDBsum3dlp
PubMed19320426
UniProtQ8GN86

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