Receptor
PDB id Resolution Class Description Source Keywords
1DTL 2.15 Å NON-ENZYME: MOBILE CRYSTAL STRUCTURE OF CALCIUM-SATURATED (3CA2+) CARDIAC TROPONIN C COMPLEXED WITH THE CALCIUM SENSITIZER BEPRIDIL A T 2.15 A RESOLUTION GALLUS GALLUS HELIX-TURN-HELIX STRUCTURAL PROTEIN
Ref.: BEPRIDIL OPENS THE REGULATORY N-TERMINAL LOBE OF CARDIAC TROPONIN C. PROC.NATL.ACAD.SCI.USA V. 97 5140 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEP A:204;
A:205;
A:206;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
366.54 C24 H34 N2 O CC(C)...
CA A:201;
A:202;
A:203;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DTL 2.15 Å NON-ENZYME: MOBILE CRYSTAL STRUCTURE OF CALCIUM-SATURATED (3CA2+) CARDIAC TROPONIN C COMPLEXED WITH THE CALCIUM SENSITIZER BEPRIDIL A T 2.15 A RESOLUTION GALLUS GALLUS HELIX-TURN-HELIX STRUCTURAL PROTEIN
Ref.: BEPRIDIL OPENS THE REGULATORY N-TERMINAL LOBE OF CARDIAC TROPONIN C. PROC.NATL.ACAD.SCI.USA V. 97 5140 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 61 families.
1 1DTL - BEP C24 H34 N2 O CC(C)COC[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 1DTL - BEP C24 H34 N2 O CC(C)COC[C....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 1DTL - BEP C24 H34 N2 O CC(C)COC[C....
2 3IF7 Kd = 61 nM SPU C23 H50 N2 O5 P CCCCCCCCCC....
3 1QIW Kd = 18 nM DPD C34 H48 N2 O2 CCCCOc1ccc....
4 1LIN - TFP C21 H24 F3 N3 S CN1CCN(CC1....
5 1L7Z Kd = 3 nM GLY GLY LYS LEU SER LYS LYS LYS LYS MYR n/a n/a
6 1CTR - TFP C21 H24 F3 N3 S CN1CCN(CC1....
7 1XA5 Kd = 316 nM KAR C46 H56 Cl N5 O7 CC[C@@]1(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BEP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BEP 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DTL; Ligand: BEP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1dtl.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1DTL; Ligand: BEP; Similar sites found: 59
This union binding pocket(no: 2) in the query (biounit: 1dtl.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5L7G 6QE 0.006677 0.42142 None
2 2QE4 JJ3 0.02515 0.42077 None
3 5JNN 6LM 0.008747 0.41741 None
4 4MG7 27H 0.01188 0.40234 None
5 1SR7 MOF 0.008124 0.42876 2.48447
6 5XNA SHV 0.004397 0.43336 2.89855
7 1YP0 PEF 0.00666 0.42147 3.10559
8 4Q0L V14 0.01303 0.41057 3.10559
9 1IID NHM 0.03264 0.40672 3.10559
10 3BQD DAY 0.004731 0.42684 3.72671
11 4LSJ LSJ 0.005115 0.42522 3.72671
12 1W2D ADP 0.006239 0.41325 3.72671
13 4P6X HCY 0.01377 0.40299 3.72671
14 1Z6K OAA 0.005307 0.42724 4.34783
15 3IX8 TX3 0.01935 0.40222 4.34783
16 3LSJ PLM COA 0.006874 0.42841 4.96894
17 1HG4 LPP 0.008107 0.4235 4.96894
18 3KFC 61X 0.02602 0.40471 4.96894
19 2YAK OSV 0.02386 0.40307 4.96894
20 2Z77 NCA 0.01755 0.40043 5.03597
21 3KB9 BTM 0.007111 0.41075 5.59006
22 3KP6 SAL 0.009953 0.41072 5.96026
23 3ET1 ET1 0.00563 0.41954 6.21118
24 5L2J 6UL 0.01792 0.43602 6.8323
25 1XAP TTB 0.007739 0.41488 7.45342
26 2YNC YNC 0.03179 0.40349 8.69565
27 4YZC STU 0.02923 0.40535 9.31677
28 5FLJ QUE 0.01614 0.403 9.31677
29 1T27 PCW 0.04431 0.40159 9.31677
30 2GZ3 NAP 0.03073 0.41545 9.93789
31 2VC7 HT5 0.0151 0.40596 9.93789
32 3V49 PK0 0.0106 0.41492 10.559
33 2AX9 BHM 0.0236 0.41397 10.559
34 3VRV YSD 0.01938 0.42441 11.1801
35 2AQX ATP 0.007378 0.41764 11.1801
36 4K2G 1OQ 0.0224 0.41121 11.1801
37 4C2X NHW 0.02908 0.4093 11.1801
38 3L9R L9Q 0.03081 0.4021 11.1801
39 2Q1H AS4 0.01193 0.40415 11.8012
40 2Q8H TF4 0.005126 0.41812 12.4224
41 4POJ 2VP 0.001772 0.45076 13.0435
42 5KLP IHP 0.01099 0.40165 13.0435
43 3OLL EST 0.01168 0.4007 13.6646
44 1G2N EPH 0.005451 0.4273 14.2857
45 1PZL MYR 0.0007168 0.42833 14.346
46 1YMT DR9 0.008466 0.42397 14.9068
47 5IR4 ZPE 0.01831 0.42146 14.9068
48 4O4K 2PK 0.03433 0.41364 14.9068
49 1YOK P6L 0.01925 0.41454 15.528
50 3A8H TAY 0.01693 0.4026 15.528
51 1FM9 9CR 0.001416 0.44982 16.1491
52 1XIU REA 0.00245 0.43447 16.1491
53 3FAL REA 0.00229 0.43132 16.1491
54 4J7U NAP 0.02389 0.41638 16.1491
55 4J7U YTZ 0.02389 0.41638 16.1491
56 1RDT L79 0.007391 0.41583 16.1491
57 1ZDU P3A 0.009638 0.4184 17.3913
58 1YUC EPH 0.01469 0.41087 17.3913
59 3RDE OYP 0.01235 0.40861 21.7391
Pocket No.: 3; Query (leader) PDB : 1DTL; Ligand: BEP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1dtl.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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