Structure of PDB 4kow Chain A Binding Site BS01

Receptor Information
>4kow 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 IDCFX
InChIInChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1
InChIKeyWZOZEZRFJCJXNZ-ZBFHGGJFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CO[C]1(NC(=O)Cc2sccc2)[CH]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O
OpenEye OEToolkits 1.5.0COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3
CACTVS 3.341CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O
OpenEye OEToolkits 1.5.0CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3
ACDLabs 10.04O=C2N1C(=C(CSC1C2(OC)NC(=O)Cc3sccc3)COC(=O)N)C(=O)O
FormulaC16 H17 N3 O7 S2
NameCEFOXITIN
ChEMBLCHEMBL996
DrugBankDB01331
ZINCZINC000003830449
PDB chain4kow 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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PDB4kow 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.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		C29 P31 R49 Y68 G79 N80 S116 F118 R141 L151
Binding residue
(residue number reindexed from 1)		C29 P31 R49 Y68 G79 N80 S116 F118 R141 L151
Annotation score1
Binding affinityMOAD: Kd=49.3uM
PDBbind-CN: -logKd/Ki=4.31,Kd=49.3uM
BindingDB: Kd=4.93e+4nM
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:4kow, PDBe:4kow, PDBj:4kow
PDBsum4kow
PubMed24003232
UniProtQ9HV14

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