Structure of PDB 2q85 Chain A Binding Site BS01

Receptor Information
>2q85 Chain A (length=341) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSN
VLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGM
PGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTA
KECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTV
TPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTA
PNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSE
DVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS
Ligand information
Ligand ID973
InChIInChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-
InChIKeyPLGHLEBIWUQEPR-PDGQHHTCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2C=C3C(=C(C(=O)O3)c4ccc(cc4)Cl)O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2\C=C/3\C(=C(C(=O)O3)c4ccc(cc4)Cl)O
CACTVS 3.341OC1=C(C(=O)OC1=Cc2cccc3ccccc23)c4ccc(Cl)cc4
CACTVS 3.341OC/1=C(C(=O)OC/1=C/c2cccc3ccccc23)c4ccc(Cl)cc4
ACDLabs 10.04O=C2O/C(C(O)=C2c1ccc(Cl)cc1)=C\c4c3ccccc3ccc4
FormulaC21 H13 Cl O3
Name(5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE
ChEMBLCHEMBL197865
DrugBankDB07296
ZINCZINC000028565517
PDB chain2q85 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q85 Crystal Structure of E. Coli Mur B bound to a napthyl tetronic acid inhibitor
Resolution2.51 Å
Binding residue
(original residue number in PDB)		Y190 L218 G228 S229 N233 Y254 Q288 L290 V291
Binding residue
(residue number reindexed from 1)		Y189 L217 G227 S228 N232 Y253 Q287 L289 V290
Annotation score1
Binding affinityBindingDB: IC50=28600nM
Enzymatic activity
Catalytic site (original residue number in PDB) R159 S229 E325
Catalytic site (residue number reindexed from 1) R158 S228 E324
Enzyme Commision number 1.3.1.98: UDP-N-acetylmuramate dehydrogenase.
Gene Ontology
Molecular Function
GO:0008762 UDP-N-acetylmuramate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm
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:2q85, PDBe:2q85, PDBj:2q85
PDBsum2q85
PubMed
UniProtP08373|MURB_ECOLI UDP-N-acetylenolpyruvoylglucosamine reductase (Gene Name=murB)

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