Receptor
PDB id Resolution Class Description Source Keywords
4BKS 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE VON HIPPEL LINDAU PROTEIN:ELONGINB:ELONGINC COMPLEX, IN COMP (2S,4R)-1-ETHANOYL-N-[[4-(1,3-OXAZOL-5-YL)PHENYL]METHYL]-4-P YRROLIDINE-2-CARBOXAMIDE HOMO SAPIENS PROTEIN TRANSPORT E3 UBIQUITIN LIGASE FRAGMENT BASED DRUG
Ref.: IS NMR FRAGMENT SCREENING FINE-TUNED TO ASSESS DRUG OF PROTEIN-PROTEIN INTERACTIONS? ACS MED.CHEM.LETT. V. 5 23 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT L:1207;
C:1204;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
X6C F:1203;
I:1206;
L:1206;
C:1203;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 150 uM
329.35 C17 H19 N3 O4 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BKS 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE VON HIPPEL LINDAU PROTEIN:ELONGINB:ELONGINC COMPLEX, IN COMP (2S,4R)-1-ETHANOYL-N-[[4-(1,3-OXAZOL-5-YL)PHENYL]METHYL]-4-P YRROLIDINE-2-CARBOXAMIDE HOMO SAPIENS PROTEIN TRANSPORT E3 UBIQUITIN LIGASE FRAGMENT BASED DRUG
Ref.: IS NMR FRAGMENT SCREENING FINE-TUNED TO ASSESS DRUG OF PROTEIN-PROTEIN INTERACTIONS? ACS MED.CHEM.LETT. V. 5 23 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 4BKS Kd = 150 uM X6C C17 H19 N3 O4 CC(=O)N1C[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 4BKS Kd = 150 uM X6C C17 H19 N3 O4 CC(=O)N1C[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 4BKS Kd = 150 uM X6C C17 H19 N3 O4 CC(=O)N1C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: X6C; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 X6C 1 1
2 3JG 0.74359 0.887097
3 3JS 0.505495 0.875
4 3JK 0.473118 0.873016
5 3JU 0.451613 0.80597
6 3JF 0.443299 0.818182
7 9BT 0.425743 0.782609
8 9BW 0.421569 0.794118
9 9B8 0.419048 0.763889
10 9BH 0.413462 0.794118
11 3JJ 0.413462 0.80597
12 TG0 0.407767 0.80597
13 4YY 0.401869 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BKS; Ligand: X6C; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 4bks.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4QVX 3CQ 0.02766 0.40271 1.85185
2 3R5Y F42 0.03368 0.40166 3.84615
3 1U7Z PMT 0.04909 0.40493 4.42478
4 5HCY 60D 0.04829 0.41189 5.55556
5 4GCZ FMN 0.01749 0.40989 5.55556
6 3GZ8 APR 0.02782 0.40412 6.17284
7 3O7J 2AL 0.01639 0.40246 6.18557
8 5DCH 1YO 0.01086 0.40159 6.18557
9 4FFG LBS 0.003588 0.40949 6.79012
10 5UR1 YY9 0.02578 0.42573 7.2165
11 2FZH DH1 0.04353 0.41437 7.40741
12 4C2V YJA 0.03733 0.40661 7.69231
13 4Q4K FMN 0.03346 0.40345 7.69231
14 5BYZ 4WE 0.03139 0.40961 8.64198
15 3P7G MAN 0.005012 0.42611 8.65385
16 4BKJ STI 0.03141 0.40358 8.65385
17 4OCV ANP 0.01793 0.40831 9.27835
18 3OOI SAM 0.01759 0.41209 9.61539
19 5EYK 5U5 0.02972 0.40998 10.1695
20 1NX0 ALA LYS ALA ILE ALA 0.0009484 0.42974 10.3093
21 5HV0 AKG 0.01619 0.40682 12.3711
22 4N14 WR7 0.0004905 0.46271 12.5
23 3KJS DQ1 0.03406 0.4131 14.4231
24 1NCQ W11 0.01112 0.41923 14.433
25 4CSV STI 0.01534 0.41673 14.8148
26 5CX6 CDP 0.008547 0.40862 15.3846
27 5VSM MET 0.02673 0.40104 15.3846
28 4TWP AXI 0.04088 0.41571 15.4321
29 5W3X ACO 0.004877 0.41982 15.4639
30 4P5Z Q7M 0.04177 0.40837 16.4948
31 4YHB FAD 0.03961 0.40073 16.6667
32 3RFA SAM 0.02334 0.40141 17.5258
33 5KBZ 3B2 0.02683 0.41857 19.5876
34 3R5Z F42 0.02615 0.40578 20.6897
35 4ZAC 4LU 0.02304 0.41987 21.6495
36 2AE2 PTO 0.03728 0.41705 26.8041
37 2AE2 NAP 0.03728 0.41705 26.8041
38 4GYW UDP 0.0196 0.42674 32.716
39 5BNW 12V 0.02868 0.41742 32.716
Pocket No.: 2; Query (leader) PDB : 4BKS; Ligand: X6C; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 4bks.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CB0 FMN 0.01732 0.40239 7.69231
2 5U3B 7TD 0.03412 0.4088 8.64198
3 5XVK SAH 0.02607 0.40793 8.65385
4 3LOO B4P 0.03322 0.41316 9.87654
5 2YKL NLD 0.01563 0.40611 13.4021
6 2QZT PLM 0.03591 0.40509 13.4615
7 3B2Q ATP 0.02984 0.40472 13.4615
8 1F76 FMN 0.007757 0.43774 16.3462
9 5UIU 8CG 0.04422 0.40076 16.3462
10 4USF 6UI 0.03294 0.40033 17.5258
11 4BXF AKG 0.01152 0.40227 19.5876
12 2RKN LP3 0.01996 0.40062 20.7792
13 4J1Q NDP 0.04442 0.40037 23.7113
Pocket No.: 3; Query (leader) PDB : 4BKS; Ligand: X6C; Similar sites found: 7
This union binding pocket(no: 3) in the query (biounit: 4bks.bio4) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5IH9 6BF 0.04196 0.41009 5.76923
2 1IY8 NAD 0.04565 0.40369 5.76923
3 1MJJ HAL 0.03423 0.40257 6.73077
4 4EYG VNL 0.01832 0.40099 7.69231
5 1QY1 PRZ 0.02136 0.40853 9.25926
6 5AXH GLC GLC GLC GLC GLC BGC 0.04116 0.40014 15.4639
7 5DJT FMN 0.02278 0.4027 21.6495
Pocket No.: 4; Query (leader) PDB : 4BKS; Ligand: X6C; Similar sites found: 5
This union binding pocket(no: 4) in the query (biounit: 4bks.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OMN IPH 0.01254 0.40472 8.24742
2 2GJ5 VD3 0.04741 0.405 9.27835
3 5IXG OTP 0.03005 0.42482 11.3402
4 2NLI LAC 0.02554 0.41313 19.2308
5 2NLI FMN 0.02339 0.40984 19.2308
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