Structure of PDB 4k49 Chain C Binding Site BS02

Receptor Information
>4k49 Chain C (length=136) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIWKRKITLEALNAMGEGNMVGFLDIRFEHIGDDTLEATMPVDSRTKQPF
GLLHGGASVVLAESIGSVAGYLCTEGEQKVVGLEINANHVRSAREGRVRG
VCKPLHLGSRHQVWQIEIFDEKGRLCCSSRLTTAIL
Ligand information
Ligand IDHFQ
InChIInChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-6-5-20(40)31-7-8-59-11-18(39)16-4-3-15(37)9-17(16)38)12-52-58(49,50)55-57(47,48)51-10-19-23(54-56(44,45)46)22(41)28(53-19)36-14-35-21-25(30)33-13-34-26(21)36/h3-4,9,13-14,19,22-24,28,37-38,41-42H,5-8,10-12H2,1-2H3,(H,31,40)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t19-,22-,23-,24+,28-/m1/s1
InChIKeyWNZSFAUZOOBNIR-VXAHOBLNSA-N
SMILES
SoftwareSMILES
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)c4ccc(O)cc4O
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)c4ccc(O)cc4O
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)c4ccc(cc4O)O)O
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)c4ccc(cc4O)O)O
ACDLabs 12.01O=C(c1ccc(O)cc1O)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 O19 P3 S
Name2,4-dihydroxyphenacyl coenzyme A
ChEMBL
DrugBank
ZINCZINC000214185655
PDB chain4k49 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k49 Structure and Catalysis in the Escherichia coli Hotdog-fold Thioesterase Paralogs YdiI and YbdB.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		S67 V81 G82
Binding residue
(residue number reindexed from 1)		S67 V81 G82
Annotation score3
Binding affinityMOAD: Ki=2.5uM
Enzymatic activity
Enzyme Commision number 3.1.2.28: 1,4-dihydroxy-2-naphthoyl-CoA hydrolase.
Gene Ontology
Molecular Function
GO:0016289 acyl-CoA hydrolase activity
GO:0016787 hydrolase activity
GO:0016790 thiolester hydrolase activity
GO:0061522 1,4-dihydroxy-2-naphthoyl-CoA thioesterase activity
Biological Process
GO:0009234 menaquinone biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4k49, PDBe:4k49, PDBj:4k49
PDBsum4k49
PubMed25010423
UniProtP77781|MENI_ECOLI 1,4-dihydroxy-2-naphthoyl-CoA hydrolase (Gene Name=menI)

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