Structure of PDB 4qd9 Chain C Binding Site BS01

Receptor Information
>4qd9 Chain C (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 ID31B
InChIInChI=1S/C28H39N7O15P2/c1-28(2,22(39)26(40)31-9-8-17(36)30-10-11-46-27(41)15-6-4-3-5-7-15)13-48-52(44,45)50-51(42,43)47-12-16-19(37)20(38)21(49-16)25-34-18-23(29)32-14-33-24(18)35-25/h3-7,14,16,19-22,37-39H,8-13H2,1-2H3,(H,30,36)(H,31,40)(H,42,43)(H,44,45)(H3,29,32,33,34,35)/t16-,19+,20+,21-,22-/m0/s1
InChIKeyKLLSEACSJWFZEP-NKRQLCBBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)c2[nH]c3c(n2)c(ncn3)N)O)O)C(C(=O)NCCC(=O)NCCOC(=O)c4ccccc4)O
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)c2[nH]c3ncnc(N)c3n2)[CH](O)C(=O)NCCC(=O)NCCOC(=O)c4ccccc4
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1O)c2[nH]c3ncnc(N)c3n2)[C@@H](O)C(=O)NCCC(=O)NCCOC(=O)c4ccccc4
ACDLabs 12.01O=C(OCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC3OC(c2nc1c(ncnc1n2)N)C(O)C3O)O)O)c4ccccc4
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1[C@H]([C@H]([C@H](O1)c2[nH]c3c(n2)c(ncn3)N)O)O)[C@H](C(=O)NCCC(=O)NCCOC(=O)c4ccccc4)O
FormulaC28 H39 N7 O15 P2
Namebenzoyl-oxydephosphocoenzyme A;
benzoyl-OdCoA
ChEMBL
DrugBank
ZINCZINC000230470536
PDB chain4qd9 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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PDB4qd9 Design and Use of an Ester Analog of CoA to Trap the Michaelis Complex in a Thioesterase
Resolution1.767 Å
Binding residue
(original residue number in PDB)		E64 S68 G84
Binding residue
(residue number reindexed from 1)		E63 S67 G83
Annotation score2
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:4qd9, PDBe:4qd9, PDBj:4qd9
PDBsum4qd9
PubMed
UniProtQ9I3A4|Y1618_PSEAE Putative esterase PA1618 (Gene Name=PA1618)

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