Structure of PDB 4myd Chain B Binding Site BS01

Receptor Information
>4myd Chain B (length=252) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MILHAQAKHGKPGLPWLVFLHGFSGDCHEWQEVGEAFADYSRLYVDLPGH
GGSAAISVDGFDDVTDLLRKTLVSYNILDFWLVGYSLGGRVAMMAACQGL
AGLCGVIVEGGHPGLQNAEQRAERQRSDRQWVQRFLTEPLTAVFADWYQQ
PVFASLNDDQRRELVALRSNNNGATLAAMLEATSLAVQPDLRANLSARTF
AFYYLCGERDSKFRALAAELAADCHVIPRAGHNAHRENPAGVIASLAQIL
RF
Ligand information
Ligand ID164
InChIInChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1
InChIKeyQJYRAJSESKVEAE-PSASIEDQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(C1=CC=CC(O)C1C(=O)O)CCC(=O)O
OpenEye OEToolkits 1.5.0C1=C[C@H]([C@@H](C(=C1)C(=O)CCC(=O)O)C(=O)O)O
OpenEye OEToolkits 1.5.0C1=CC(C(C(=C1)C(=O)CCC(=O)O)C(=O)O)O
CACTVS 3.341O[CH]1C=CC=C([CH]1C(O)=O)C(=O)CCC(O)=O
CACTVS 3.341O[C@@H]1C=CC=C([C@H]1C(O)=O)C(=O)CCC(O)=O
FormulaC11 H12 O6
Name2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID
ChEMBL
DrugBankDB06864
ZINCZINC000004096915
PDB chain4myd Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4myd Molecular basis of the general base catalysis of an alpha / beta-hydrolase catalytic triad.
Resolution1.374 Å
Binding residue
(original residue number in PDB)		G22 F23 Y85 S86 L87 R90 W147 Y148 F153
Binding residue
(residue number reindexed from 1)		G22 F23 Y85 S86 L87 R90 W147 Y148 F153
Annotation score5
Binding affinityMOAD: Kd=28uM
Enzymatic activity
Enzyme Commision number 4.2.99.20: 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0070205 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase activity
Biological Process
GO:0009234 menaquinone biosynthetic process
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4myd, PDBe:4myd, PDBj:4myd
PDBsum4myd
PubMed24737327
UniProtP37355|MENH_ECOLI 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase (Gene Name=menH)

[Back to BioLiP]