Receptor
PDB id Resolution Class Description Source Keywords
1XK9 2.1 Å EC: 2.4.2.36 PSEUDOMANAS EXOTOXIN A IN COMPLEX WITH THE PJ34 INHIBITOR PSEUDOMONAS AERUGINOSA TOXIN ADP-RIBOSYLATION INHIBITOR TRANSFERASE
Ref.: STRUCTURE-FUNCTION ANALYSIS OF WATER-SOLUBLE INHIBITORS OF THE CATALYTIC DOMAIN OF EXOTOXIN A FROM PSEUDOMONAS AERUGINOSA BIOCHEM.J. V. 385 667 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P34 A:1001;
B:2001;
Valid;
Valid;
none;
none;
Ki = 140 nM
295.336 C17 H17 N3 O2 CN(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XK9 2.1 Å EC: 2.4.2.36 PSEUDOMANAS EXOTOXIN A IN COMPLEX WITH THE PJ34 INHIBITOR PSEUDOMONAS AERUGINOSA TOXIN ADP-RIBOSYLATION INHIBITOR TRANSFERASE
Ref.: STRUCTURE-FUNCTION ANALYSIS OF WATER-SOLUBLE INHIBITORS OF THE CATALYTIC DOMAIN OF EXOTOXIN A FROM PSEUDOMONAS AERUGINOSA BIOCHEM.J. V. 385 667 2005
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1AER - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
2 1XK9 Ki = 140 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1AER - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
2 1XK9 Ki = 140 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3NY6 - V30 C12 H15 N3 O3 S2 Cc1c(sc2c1....
2 3ESS ic50 = 411 nM 18N C12 H7 N O2 c1cc2cccc3....
3 2Q6M Kd = 0.51 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
4 1AER - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
5 1XK9 Ki = 140 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P34; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 P34 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XK9; Ligand: P34; Similar sites found: 41
This union binding pocket(no: 1) in the query (biounit: 1xk9.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BUY F37 0.000000001032 0.59587 None
2 4J3L AJ5 0.0000004444 0.5936 None
3 4UI8 IY5 0.000001302 0.5659 None
4 2VDF OCT 0.003228 0.4315 1.39535
5 4Z9D NAD 0.001802 0.42563 2.28571
6 4YC0 5OF 0.000005031 0.51822 2.32558
7 4MSG 2C6 0.000000004348 0.68796 2.7907
8 1EFY BZC 0.00005681 0.49468 2.7907
9 5LX6 78P 0.000004312 0.45411 3.14136
10 5F6U 5VK 0.01352 0.42934 3.18471
11 1OG1 TAD 0.0002566 0.45728 3.25581
12 1UC2 SUC 0.005331 0.4443 3.25581
13 4PJT 2YQ 0.0000008608 0.47852 3.72093
14 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.008027 0.43318 4.18605
15 3KJD 78P 0.000002441 0.53091 4.65116
16 5O0X FAD 0.009155 0.41731 4.65116
17 4GK9 MAN BMA MAN MAN MAN 0.01174 0.41405 4.65116
18 5KJW 53C 0.02062 0.41 5.11628
19 5MX4 HPA 0.006289 0.43885 5.5814
20 1OJZ NAD 0.0001617 0.44839 6.13208
21 4XSH NAI 0.000533 0.43106 6.70391
22 5JH2 A2P 0.009953 0.41991 6.97674
23 1U9L ASN ARG PRO ILE LEU SER LEU 0.02128 0.41052 7.14286
24 5LYH 7B8 0.00000001927 0.53696 7.77202
25 3LQV ADE 0.01266 0.40039 7.82609
26 1NW4 IMH 0.01837 0.40651 7.90698
27 1QD0 RR6 0.01783 0.40313 8.59375
28 5EWK P34 0.0004862 0.49688 8.83721
29 1PEA ACM 0.0196 0.41557 9.30233
30 2XG5 EC5 0.02263 0.40721 9.30233
31 2XG5 EC2 0.02263 0.40721 9.30233
32 5H04 NAI 0.007184 0.41036 12.5581
33 4GV4 MEJ 0.0000007947 0.53609 13.4884
34 2A9K NAD 0.00006545 0.48201 15.814
35 1GZF ADP 0.00004369 0.47081 16.1137
36 1GZF NAD 0.00009423 0.46965 16.1137
37 4F0E 0RU 0.000001912 0.47057 16.5
38 4H03 NAD 0.002714 0.42958 28.3721
39 1DTP APU 0.0000001338 0.58658 28.9474
40 2WN6 NDP 0.0008289 0.41144 29.3023
41 2G30 ALA ALA PHE 0.0002448 0.49982 37.5
Pocket No.: 2; Query (leader) PDB : 1XK9; Ligand: P34; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 1xk9.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NTY 5P3 0.02389 0.40187 2.32558
2 5F7J ADE 0.01456 0.41614 3.25581
3 5IFK HPA 0.01904 0.41091 3.72093
4 3KL3 GCU 0.006465 0.4266 4.18605
5 3LGS ADE 0.02871 0.40053 4.65116
6 1EX7 5GP 0.01841 0.40735 4.83871
7 5MRH Q9Z 0.01101 0.41415 6.04651
8 3D78 NBB 0.03713 0.40523 7.56302
9 4WZ8 3W7 0.02579 0.40119 7.90698
10 4FGC PQ0 0.01035 0.42195 13.9394
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