Receptor
PDB id Resolution Class Description Source Keywords
3UVD 1.85 Å EC: 3.6.4.- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN TRANSCRIPTION BRG1 (SMARCA4) IN COMPLEX WITH N-METHYL-2-PYRROLIDONE HOMO SAPIENS BROMODOMAIN ATP-DEPENDENT HELICASE SMARCA4 BRG1-ASSOCIATED190A BAF190A MITOTIC GROWTH AND TRANSCRIPTION ACTIVATOR BRG-1 PROTEIN BRAHMA HOMOLOG 1 SNF2-BETA SWI/SNF-RELATEDASSOCIATED ACTIN-DEPENDENT REGULATOR OF CHROMATIN SUBFAMILY4 STRUCTURAL GENOMICS CONSORTIUM SGC TRANSCRIPTION
Ref.: HISTONE RECOGNITION AND LARGE-SCALE STRUCTURAL ANAL THE HUMAN BROMODOMAIN FAMILY. CELL(CAMBRIDGE,MASS.) V. 149 214 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MB3 A:1;
Valid;
none;
submit data
99.131 C5 H9 N O CN1CC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UVD 1.85 Å EC: 3.6.4.- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN TRANSCRIPTION BRG1 (SMARCA4) IN COMPLEX WITH N-METHYL-2-PYRROLIDONE HOMO SAPIENS BROMODOMAIN ATP-DEPENDENT HELICASE SMARCA4 BRG1-ASSOCIATED190A BAF190A MITOTIC GROWTH AND TRANSCRIPTION ACTIVATOR BRG-1 PROTEIN BRAHMA HOMOLOG 1 SNF2-BETA SWI/SNF-RELATEDASSOCIATED ACTIN-DEPENDENT REGULATOR OF CHROMATIN SUBFAMILY4 STRUCTURAL GENOMICS CONSORTIUM SGC TRANSCRIPTION
Ref.: HISTONE RECOGNITION AND LARGE-SCALE STRUCTURAL ANAL THE HUMAN BROMODOMAIN FAMILY. CELL(CAMBRIDGE,MASS.) V. 149 214 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3UVD - MB3 C5 H9 N O CN1CCCC1=O
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3UVD - MB3 C5 H9 N O CN1CCCC1=O
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5II1 - 6BL C11 H8 N2 O2 Cc1c-2c([n....
2 5HRV - 64C C12 H10 N2 O2 CCc1c-2c([....
3 3MB4 - MB3 C5 H9 N O CN1CCCC1=O
4 5FH6 - 5XM C17 H21 N3 O c1ccc2c(c1....
5 5II2 - LU2 C15 H10 O6 c1cc(c(cc1....
6 5FH8 Kd = 170 nM 5XK C17 H19 Cl N2 O CCC(CC)Cc1....
7 5IID - 6BK C15 H10 O5 c1cc(c2c(c....
8 5HRW - 64E C13 H12 N2 O2 CCCc1c-2c(....
9 5HRX - 64F C14 H14 N2 O2 CCCCc1c-2c....
10 5FH7 Kd = 137 nM 5XL C14 H14 Cl N3 O CN(C)Cc1cc....
11 3UVD - MB3 C5 H9 N O CN1CCCC1=O
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MB3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MB3 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UVD; Ligand: MB3; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 3uvd.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JGX PLM 0.0118 0.41386 None
2 1T57 FMN 0.01377 0.41063 None
3 3IAA TYD 0.01939 0.40778 None
4 3RSC TYD 0.01992 0.40723 None
5 4ISK 1JY 0.01766 0.40661 2.41935
6 1TIQ COA 0.01934 0.40022 2.41935
7 1U2Z SAH 0.02544 0.40929 3.22581
8 4I2D APC 0.0152 0.40609 3.22581
9 4AUT FAD 0.007589 0.45263 4.03226
10 1Z0N BCD 0.009305 0.40192 4.16667
11 3UBM COA 0.003851 0.44481 4.83871
12 2GCE SFC 0.04907 0.40703 4.83871
13 5IH9 6BF 0.0128 0.4386 5.64516
14 3ZS7 ATP 0.007988 0.43412 5.64516
15 1VGR COA 0.0321 0.40291 5.64516
16 1GHE ACO 0.02997 0.40203 5.64516
17 4P4M D3T 0.001635 0.45143 6.45161
18 2PEZ DAT 0.02436 0.42162 6.45161
19 1EWY FAD 0.03411 0.40979 6.45161
20 5H2D ERG 0.01168 0.41227 7.25806
21 1LLF F23 0.03653 0.40894 7.25806
22 4G28 0W8 0.007979 0.40633 7.25806
23 3WFD AXO 0.0004964 0.43108 8.06452
24 5UR1 YY9 0.03958 0.4042 8.87097
25 4NES UD1 0.005999 0.43239 9.67742
26 3B0X DGT 0.003659 0.4298 9.67742
27 1ZHX HC3 0.01515 0.4201 9.67742
28 2WDQ CBE 0.01405 0.40614 9.67742
29 2VAT COA 0.02394 0.40307 12.9032
30 4R81 FMN 0.01491 0.41056 16.9355
31 4EES FMN 0.03217 0.40407 20
32 3OLL EST 0.0164 0.40832 20.1613
33 3AQA BYH 0.002277 0.41933 21.7742
34 2YDW WSH 0.00005117 0.51775 23.3871
35 5JWM 6ON 0.00004185 0.44648 25
36 5MG2 7M8 0.00007878 0.43783 25.8065
37 5IGL BMF 0.0006367 0.42581 25.8065
38 2E5A LAQ 0.01392 0.43846 26.6129
39 5LJ0 6XX 0.000002344 0.6242 27.4194
40 5VOM 9GY 0.00002078 0.5341 27.4194
41 4BJX 73B 0.00003971 0.51935 27.4194
42 5WUU 7UU 0.0001395 0.4476 27.4194
43 4FLP JQ1 0.0008042 0.42379 27.7311
44 4UYG 73B 0.0005533 0.42471 28.2258
45 5DW1 5GD 0.0001008 0.4541 28.3186
46 5UEX 89D 0.0001726 0.40786 28.4404
47 4YC9 4C1 0.000002324 0.59499 29.0323
48 5I8G 69E 0.000002569 0.48882 29.0323
49 5N17 8FK 0.00002143 0.4796 29.8387
50 4XUB 43D 0.00001379 0.45285 29.9145
51 5I89 69B 0.000003717 0.47111 30.5085
52 5F1H 5U6 0.000003421 0.48297 30.8943
53 5MGJ 7MX 0.0002465 0.47164 32.381
54 1KDO C 0.01912 0.40231 35.4839
55 5N18 8HZ 0.000004859 0.52285 37.6147
56 5I7Y 69G 0.000001546 0.47866 37.6238
57 4UYF 73B 0.00003915 0.47874 38.7097
58 5G4R LF1 0.000005161 0.44905 38.9831
59 5TPX 7H7 0.00001065 0.49181 39.0244
60 5FDZ 5X0 0.000006612 0.46237 42.0168
61 5N49 8LW 0.00002285 0.46741 45.1852
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