Structure of PDB 4qd8 Chain D Binding Site BS02

Receptor Information
>4qd8 Chain D (length=139) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLWRQTPDLEQLNASQKNSIGDLLGIRFEAFDDESLTASMPVDSRTHQPF
GLLHGGASVVLAESLGSMASYLCVDTSQYYCVGLEVNANHLRGLRSGRVT
AVARAIHLGRTTHVWDIRLSGDDGKPSCIARLTMAVVPL
Ligand information
Ligand ID0FQ
InChIInChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-20(38)31-10-11-57-13-18(37)17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-12-19-23(52-54(42,43)44)22(39)28(51-19)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,19,22-24,28,39-40H,8-14H2,1-2H3,(H,31,38)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t19-,22-,23-,24+,28-/m1/s1
InChIKeyWOEFYXMDPBOUAP-VXAHOBLNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)c4ccccc4)O
CACTVS 3.370CC(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)c4ccccc4
CACTVS 3.370CC(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)c4ccccc4
OpenEye OEToolkits 1.7.2CC(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)c4ccccc4)O
ACDLabs 12.01O=C(c1ccccc1)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
FormulaC29 H42 N7 O17 P3 S
Namephenacyl coenzyme A
ChEMBL
DrugBank
ZINCZINC000214185742
PDB chain4qd8 Chain D Residue 201 [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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PDB4qd8 Design and Use of an Ester Analog of CoA to Trap the Michaelis Complex in a Thioesterase
Resolution1.616 Å
Binding residue
(original residue number in PDB)		H108 G110 R111 T112 T113
Binding residue
(residue number reindexed from 1)		H107 G109 R110 T111 T112
Annotation score3
Enzymatic activity
Enzyme Commision number 3.1.2.-
Gene Ontology
Molecular Function
GO:0016289 acyl-CoA hydrolase activity
GO:0016787 hydrolase activity
GO:0061522 1,4-dihydroxy-2-naphthoyl-CoA thioesterase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4qd8, PDBe:4qd8, PDBj:4qd8
PDBsum4qd8
PubMed
UniProtQ9I3A4|Y1618_PSEAE Putative esterase PA1618 (Gene Name=PA1618)

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