Structure of PDB 3kqa Chain A Binding Site BS01

Receptor Information
>3kqa Chain A (length=419) Species: 550 (Enterobacter cloacae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDKFRVQGPTRLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDI
DTTMKLLTQLGTKVERDGSVWIDASNVNNFSAPYDLVKTMRASIWALGPL
VARFGQGQVSLPGGCAIGARPVDLHIFGLEKLGAEIKLEEGYVKASVNGR
LKGAHIVMDKVSVGATVTIMSAATLAEGTTIIENAAREPEIVDTANFLVA
LGAKISGQGTDRITIEGVERLGGGVYRVLPDRIETGTFLVAAAISGGKIV
CRNAQPDTLDAVLAKLREAGADIETGEDWISLDMHGKRPKAVTVRTAPHP
AFPTDMQAQFTLLNLVAEGTGVITETIFENRFMHVPELIRMGAHAEIESN
TVICHGVEKLSGAQVMATDLRASASLVLAGCIAEGTTVVDRIYHIDRGYE
RIEDKLRALGANIERVKGE
Ligand information
Ligand IDTR9
InChIInChI=1S/C7H8O4/c1-3-6(10)4(8)2-5(9)7(3)11/h4,8,11H,2H2,1H3/t4-/m0/s1
InChIKeyCWBLUSPNRBEFNW-BYPYZUCNSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C(O)=C(C(=O)C(O)C1)C
CACTVS 3.370CC1=C(O)C(=O)C[C@H](O)C1=O
OpenEye OEToolkits 1.7.0CC1=C(C(=O)CC(C1=O)O)O
OpenEye OEToolkits 1.7.0CC1=C(C(=O)C[C@@H](C1=O)O)O
CACTVS 3.370CC1=C(O)C(=O)C[CH](O)C1=O
FormulaC7 H8 O4
Name(5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione
ChEMBL
DrugBank
ZINCZINC000002031372
PDB chain3kqa Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kqa The fungal product terreic acid is a covalent inhibitor of the bacterial cell wall biosynthetic enzyme UDP-N-acetylglucosamine 1-carboxyvinyltransferase (MurA) .
Resolution2.25 Å
Binding residue
(original residue number in PDB)		C115 A116 L138
Binding residue
(residue number reindexed from 1)		C115 A116 L138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.85,IC50=14uM
Enzymatic activity
Catalytic site (original residue number in PDB) K22 N23 D49 R91 C115 R120 D305 H334 L370 R371 R397
Catalytic site (residue number reindexed from 1) K22 N23 D49 R91 C115 R120 D305 H334 L370 R371 R397
Enzyme Commision number 2.5.1.7: UDP-N-acetylglucosamine 1-carboxyvinyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008760 UDP-N-acetylglucosamine 1-carboxyvinyltransferase activity
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0019277 UDP-N-acetylgalactosamine biosynthetic process
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3kqa, PDBe:3kqa, PDBj:3kqa
PDBsum3kqa
PubMed20392080
UniProtP33038|MURA_ENTCC UDP-N-acetylglucosamine 1-carboxyvinyltransferase (Gene Name=murA)

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