Receptor
PDB id Resolution Class Description Source Keywords
4KOT 1.55 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF A GNAT SUPERFAMILY ACETYLTRANSFERASE PA COMPLEX WITH CEFOTAXIME PSEUDOMONAS AERUGINOSA STRUCTURAL GENOMICS PSI-BIOLOGY MIDWEST CENTER FOR STRUCTUGENOMICS MCSG TRANSFERASE
Ref.: STRUCTURAL, FUNCTIONAL, AND INHIBITION STUDIES OF A GCN5-RELATED N-ACETYLTRANSFERASE (GNAT) SUPERFAMILY PA4794: A NEW C-TERMINAL LYSINE PROTEIN ACETYLTRANS FROM PSEUDOMONAS AERUGINOSA. J.BIOL.CHEM. V. 288 30223 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:206;
A:209;
A:208;
A:207;
A:210;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:202;
A:203;
A:204;
A:201;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
CE3 A:205;
Valid;
none;
Kd = 3.5 uM
455.465 C16 H17 N5 O7 S2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KOT 1.55 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF A GNAT SUPERFAMILY ACETYLTRANSFERASE PA COMPLEX WITH CEFOTAXIME PSEUDOMONAS AERUGINOSA STRUCTURAL GENOMICS PSI-BIOLOGY MIDWEST CENTER FOR STRUCTUGENOMICS MCSG TRANSFERASE
Ref.: STRUCTURAL, FUNCTIONAL, AND INHIBITION STUDIES OF A GCN5-RELATED N-ACETYLTRANSFERASE (GNAT) SUPERFAMILY PA4794: A NEW C-TERMINAL LYSINE PROTEIN ACETYLTRANS FROM PSEUDOMONAS AERUGINOSA. J.BIOL.CHEM. V. 288 30223 2013
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 4KOX Kd = 16.9 uM CLS C16 H16 N2 O6 S2 CC(=O)OCC1....
2 4KLW - KLW C8 H7 N O3 c1ccc(c(c1....
3 4KOV Kd = 176.7 uM KOV C16 H16 N4 O8 S CO/N=C(/c1....
4 4L8A Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 4KLV Kd = 165 uM KLV C10 H9 O6 P CC1=CC(=O)....
6 4KOY - CSC C16 H22 N3 O8 S CC(=O)OCC1....
7 4KOT Kd = 3.5 uM CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
8 5VD6 - 93P C37 H56 N9 O20 P3 S CC(C)(COP(....
9 4KOW Kd = 49.3 uM CFX C16 H17 N3 O7 S2 CO[C@@]1([....
10 4KOR - 4KR C10 H12 N2 O5 S CC(=O)OCC1....
11 4KOU - C04 C16 H15 N5 O7 S2 C=CC1=C(N2....
12 4KOS - 4KO C15 H17 N7 O5 S3 Cn1c(nnn1)....
13 4KUB Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5VDB - 93M C39 H59 N10 O21 P3 S CC(C)(COP(....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 4KOX Kd = 16.9 uM CLS C16 H16 N2 O6 S2 CC(=O)OCC1....
2 4KLW - KLW C8 H7 N O3 c1ccc(c(c1....
3 4KOV Kd = 176.7 uM KOV C16 H16 N4 O8 S CO/N=C(/c1....
4 4L8A Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 4KLV Kd = 165 uM KLV C10 H9 O6 P CC1=CC(=O)....
6 4KOY - CSC C16 H22 N3 O8 S CC(=O)OCC1....
7 4KOT Kd = 3.5 uM CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
8 5VD6 - 93P C37 H56 N9 O20 P3 S CC(C)(COP(....
9 4KOW Kd = 49.3 uM CFX C16 H17 N3 O7 S2 CO[C@@]1([....
10 4KOR - 4KR C10 H12 N2 O5 S CC(=O)OCC1....
11 4KOU - C04 C16 H15 N5 O7 S2 C=CC1=C(N2....
12 4KOS - 4KO C15 H17 N7 O5 S3 Cn1c(nnn1)....
13 4KUB Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5VDB - 93M C39 H59 N10 O21 P3 S CC(C)(COP(....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 4KOX Kd = 16.9 uM CLS C16 H16 N2 O6 S2 CC(=O)OCC1....
2 4KLW - KLW C8 H7 N O3 c1ccc(c(c1....
3 4KOV Kd = 176.7 uM KOV C16 H16 N4 O8 S CO/N=C(/c1....
4 4L8A Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 4KLV Kd = 165 uM KLV C10 H9 O6 P CC1=CC(=O)....
6 4KOY - CSC C16 H22 N3 O8 S CC(=O)OCC1....
7 4KOT Kd = 3.5 uM CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
8 5VD6 - 93P C37 H56 N9 O20 P3 S CC(C)(COP(....
9 4KOW Kd = 49.3 uM CFX C16 H17 N3 O7 S2 CO[C@@]1([....
10 4KOR - 4KR C10 H12 N2 O5 S CC(=O)OCC1....
11 4KOU - C04 C16 H15 N5 O7 S2 C=CC1=C(N2....
12 4KOS - 4KO C15 H17 N7 O5 S3 Cn1c(nnn1)....
13 4KUB Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5VDB - 93M C39 H59 N10 O21 P3 S CC(C)(COP(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CE3; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 CE3 1 1
2 9F2 0.612613 0.890244
3 KOV 0.59596 0.873418
4 C04 0.568627 0.876543
5 CLS 0.54 0.75641
6 CSC 0.480769 0.674699
7 4KR 0.455556 0.746667
8 CUG 0.429907 0.822785
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KOT; Ligand: CE3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4kot.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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