Structure of PDB 3cw9 Chain A Binding Site BS02

Receptor Information
>3cw9 Chain A (length=503) 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
VDDMIISGGENIHPSEIERVLGTAPGVTEVVVIGLADQRWGQSVTACVVP
RLGETLSADALDTFCRSSELADFKRPKRYFILDQLPKNALNKVLRRQLVQ
QVS
Ligand information
Ligand ID01A
InChIInChI=1S/C29H41ClN7O17P3S/c1-29(2,24(41)27(42)33-8-7-20(39)32-9-10-58-12-18(38)16-3-5-17(30)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,19,22-24,28,40-41H,7-13H2,1-2H3,(H,32,39)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,22-,23-,24+,28-/m1/s1
InChIKeyJKZHFXZXNBMAGG-VXAHOBLNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c4ccc(Cl)cc4
ACDLabs 10.04Clc1ccc(cc1)C(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)c4ccc(cc4)Cl)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)c4ccc(Cl)cc4
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)c4ccc(cc4)Cl)O
FormulaC29 H41 Cl N7 O17 P3 S
Name4-Chlorophenacyl-coenzyme A
ChEMBL
DrugBank
ZINCZINC000197593146
PDB chain3cw9 Chain A Residue 990 [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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PDB3cw9 Structural characterization of a 140 degrees domain movement in the two-step reaction catalyzed by 4-chlorobenzoate:CoA ligase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R87 M203 P204 H207 V208 V209 A280 G305 T306 M310 N311 S407 G408 G409 E410 W440 F473 R475 K477
Binding residue
(residue number reindexed from 1)		R87 M203 P204 H207 V208 V209 A280 G305 T306 M310 N311 S407 G408 G409 E410 W440 F473 R475 K477
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T161 R181 H207 T307 E308 I406 N411 K492
Catalytic site (residue number reindexed from 1) T161 R181 H207 T307 E308 I406 N411 K492
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3cw9, PDBe:3cw9, PDBj:3cw9
PDBsum3cw9
PubMed18620418
UniProtQ8GN86

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