Structure of PDB 1t5d Chain X Binding Site BS02

Receptor Information
>1t5d Chain X (length=502) 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
IYGTTEAMNSLYMRQPKTGTEMAPGFFSEVRIVRIGGGVDEIVANGEEGE
LIVAASDSAFVGYLNQPQATAEKLQDGWYRTSDVAVWTPEGTVRILGRVD
DMIISGGENIHPSEIERVLGTAPGVTEVVVIGLADQRWGQSVTACVVPRL
GETLSADALDTFCRSSELADFKRPKRYFILDQLPKNALNKVLRRQLVQQV
SS
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 chain1t5d Chain X Residue 998 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1t5d Crystal Structure of 4-Chlorobenzoate:CoA Ligase/Synthetase in the Unliganded and Aryl Substrate-Bound States
Resolution2.206 Å
Binding residue
(original residue number in PDB)		V208 V209 I303 G305 T306 M310 N311
Binding residue
(residue number reindexed from 1)		V206 V207 I301 G303 T304 M308 N309
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:1t5d, PDBe:1t5d, PDBj:1t5d
PDBsum1t5d
PubMed15236575
UniProtQ8GN86

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