Structure of PDB 4kov Chain A Binding Site BS01

Receptor Information
>4kov Chain A (length=159) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLSHRPAETGDLETVAGFPQDRDELFYCYPKAIWPFSVAQLAAAIAERR
GSTVAVHDGQVLGFANFYQWQHGDFCALGNMMVAPAARGLGVARYLIGVM
ENLAREQYKARLMKISCFNANAAGLLLYTQLGYQPRAIAERHDPDGRRVA
LIQMDKPLE
Ligand information
Ligand IDKOV
InChIInChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1
InChIKeyJFPVXVDWJQMJEE-IZRZKJBUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)c3occc3
ACDLabs 12.01O=C(O)C=2N3C(=O)C(NC(=O)C(=N\OC)/c1occc1)C3SCC=2COC(=O)N
OpenEye OEToolkits 1.7.6CO/N=C(/c1ccco1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O
CACTVS 3.370CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3occc3
OpenEye OEToolkits 1.7.6CON=C(c1ccco1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O
FormulaC16 H16 N4 O8 S
Name(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;
Cefuroxime
ChEMBLCHEMBL1436
DrugBankDB01112
ZINCZINC000003871978
PDB chain4kov Chain A Residue 204 [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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PDB4kov Structural, Functional, and Inhibition Studies of a Gcn5-related N-Acetyltransferase (GNAT) Superfamily Protein PA4794: A NEW C-TERMINAL LYSINE PROTEIN ACETYLTRANSFERASE FROM PSEUDOMONAS AERUGINOSA.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		C29 P31 R49 Y68 G79 N80 M81 S116 F118 R141 L151
Binding residue
(residue number reindexed from 1)		C29 P31 R49 Y68 G79 N80 M81 S116 F118 R141 L151
Annotation score1
Binding affinityMOAD: Kd=176.7uM
PDBbind-CN: -logKd/Ki=3.75,Kd=176.7uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4kov, PDBe:4kov, PDBj:4kov
PDBsum4kov
PubMed24003232
UniProtQ9HV14

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