Structure of PDB 3cw8 Chain X Binding Site BS01

Receptor Information
>3cw8 Chain X (length=501) 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
GLMPLYHVVGFFAVLVAALALDGTYVVIEEFRPVDALQLVQQEQVTSLFA
TPTHLDALAAAAAHAGSSLKLDSLRHVTFAGATMPDAVLETVHQHLPGEK
VNIYGTTEAMNSLYMRQPKTGTEMAPGFFSEVRIVRIGGGVDEIVANGEE
GELIVAASDSAFVGYLNQPEATAEKLQDGWYRTSDVAVWTPEGTVRILGR
VDDMIISGGENIHPSEIERVLGTAPGVTEVVVIGLADQWGQSVTACVVPR
LGETLSADALDTFCRSSELADFKRPKRYFILDQLPKNALNKVLRRQLVQQ
V
Ligand information
Ligand ID00A
InChIInChI=1S/C17H17ClN5O8P/c18-9-3-1-8(2-4-9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,27,28)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKeyRVDNKWBGRIIRML-XNIJJKJLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)Cl
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)c4ccc(Cl)cc4)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)Cl
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)OC(=O)c4ccc(Cl)cc4)[C@@H](O)[C@H]3O
ACDLabs 10.04Clc1ccc(cc1)C(=O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
FormulaC17 H17 Cl N5 O8 P
Name5'-O-[(S)-{[(4-chlorophenyl)carbonyl]oxy}(hydroxy)phosphoryl]adenosine
ChEMBL
DrugBank
ZINCZINC000053543977
PDB chain3cw8 Chain X Residue 909 [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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PDB3cw8 Structural characterization of a 140 degrees domain movement in the two-step reaction catalyzed by 4-chlorobenzoate:CoA ligase.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		H207 V208 V209 G281 A282 T283 I303 Y304 G305 T306 T307 M310 N311 M324 D385
Binding residue
(residue number reindexed from 1)		H207 V208 V209 G281 A282 T283 I303 Y304 G305 T306 T307 M310 N311 M324 D385
Annotation score3
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3cw8, PDBe:3cw8, PDBj:3cw8
PDBsum3cw8
PubMed18620418
UniProtQ8GN86

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