Structure of PDB 1jxz Chain A Binding Site BS03

Receptor Information
>1jxz Chain A (length=268) Species: 72586 (Pseudomonas sp. CBS3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAV
MITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIAALWWQQMIHKIIRVKR
PVLAAINGVAAGGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYS
LARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDEFREVAWKVARE
LAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTR
FLDGHRADRPQVELPAGV
Ligand information
Ligand IDBCA
InChIInChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
InChIKeyLTVXPVBFJBTNIJ-TYHXJLICSA-N
SMILES
SoftwareSMILES
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)NCCSC(=O)c4ccc(O)cc4
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)c4ccc(O)cc4
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)NCCSC(=O)c4ccc(cc4)O)O
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)NCCSC(=O)c4ccc(O)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)NCCSC(=O)c4ccc(cc4)O)O
FormulaC28 H40 N7 O18 P3 S
Name4-HYDROXYBENZOYL COENZYME A
ChEMBL
DrugBankDB01652
ZINCZINC000096006026
PDB chain1jxz Chain C Residue 271 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1jxz Histidine 90 Function in 4-chlorobenzoyl-coenzyme A Dehalogenase Catalysis
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F252 R257 A258
Binding residue
(residue number reindexed from 1)		F251 R256 A257
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C61 F64 I69 A86 Q90 G113 G114 G117 A136 W137 I142 N144 D145 E230
Catalytic site (residue number reindexed from 1) C60 F63 I68 A85 Q89 G112 G113 G116 A135 W136 I141 N143 D144 E229
Enzyme Commision number 3.8.1.7: 4-chlorobenzoyl-CoA dehalogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity
GO:0018787 4-chlorobenzoyl-CoA dehalogenase activity
Biological Process
GO:0015936 coenzyme A metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1jxz, PDBe:1jxz, PDBj:1jxz
PDBsum1jxz
PubMed11695894
UniProtA5JTM5|CBADH_PSEUC 4-chlorobenzoyl coenzyme A dehalogenase

[Back to BioLiP]