Structure of PDB 4qd9 Chain F Binding Site BS02

Receptor Information
>4qd9 Chain F (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 F 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)		Q49 P50 F51 H55 G56 H91 L92 R93
Binding residue
(residue number reindexed from 1)		Q48 P49 F50 H54 G55 H90 L91 R92
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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