Structure of PDB 4kox Chain A Binding Site BS01

Receptor Information
>4kox 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 IDCLS
InChIInChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1
InChIKeyXIURVHNZVLADCM-IUODEOHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)Cc3cccs3)SC1)C(=O)O
CACTVS 3.341CC(=O)OCC1=C(N2[CH](SC1)[CH](NC(=O)Cc3sccc3)C2=O)C(O)=O
CACTVS 3.341CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C(O)=O
ACDLabs 10.04O=C2N1C(=C(CSC1C2NC(=O)Cc3sccc3)COC(=O)C)C(=O)O
OpenEye OEToolkits 1.5.0CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3cccs3)SC1)C(=O)O
FormulaC16 H16 N2 O6 S2
NameCEPHALOTHIN;
3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
ChEMBLCHEMBL617
DrugBankDB00456
ZINCZINC000003830507
PDB chain4kox Chain A Residue 205 [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]
PDB4kox 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.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C29 P31 R49 Y68 G79 N80 M81 S116 R141
Binding residue
(residue number reindexed from 1)		C29 P31 R49 Y68 G79 N80 M81 S116 R141
Annotation score1
Binding affinityMOAD: Kd=16.9uM
PDBbind-CN: -logKd/Ki=4.77,Kd=16.9uM
BindingDB: Kd=1.69e+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:4kox, PDBe:4kox, PDBj:4kox
PDBsum4kox
PubMed24003232
UniProtQ9HV14

[Back to BioLiP]