Structure of PDB 1nzy Chain A Binding Site BS02

Receptor Information
>1nzy Chain A (length=269) Species: 72586 (Pseudomonas sp. CBS3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGA
VMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIAALWWHQMIHKIIRVK
RPVLAAINGVAAGGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSY
SLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDEFREVAWKVAR
ELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLT
RFLDGHRADRPQVELPAGV
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 chain1nzy Chain A Residue 272 [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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PDB1nzy Structure of 4-chlorobenzoyl coenzyme A dehalogenase determined to 1.8 A resolution: an enzyme catalyst generated via adaptive mutation.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R22 H23 R24 A26 A62 G63 F64 Y65 L66 R67 W89 G113 G114 W137 I140 D145 T146
Binding residue
(residue number reindexed from 1)		R22 H23 R24 A26 A62 G63 F64 Y65 L66 R67 W89 G113 G114 W137 I140 D145 T146
Annotation score3
Binding affinityMOAD: Kd=2uM
Enzymatic activity
Catalytic site (original residue number in PDB) C61 F64 I69 A86 H90 G114 G117 A136 W137 I142 N144 D145 E230
Catalytic site (residue number reindexed from 1) C61 F64 I69 A86 H90 G114 G117 A136 W137 I142 N144 D145 E230
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:1nzy, PDBe:1nzy, PDBj:1nzy
PDBsum1nzy
PubMed8679561
UniProtA5JTM5|CBADH_PSEUC 4-chlorobenzoyl coenzyme A dehalogenase

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