Receptor
PDB id Resolution Class Description Source Keywords
5CQG 2.3 Å EC: 7.-.-.- STRUCTURE OF TRIBOLIUM TELOMERASE IN COMPLEX WITH THE HIGHLY INHIBITOR BIBR1532 TRIBOLIUM CASTANEUM TELOMERASE REVERSE TRANSCRIPTASE FOLD TERT BIBR15312 TELOMEINHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS OF TELOMERASE INHIBITION BY THE HI SPECIFIC BIBR1532 STRUCTURE V. 23 1 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
55C A:601;
B:601;
Valid;
Valid;
none;
none;
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331.365 C21 H17 N O3 C/C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CQG 2.3 Å EC: 7.-.-.- STRUCTURE OF TRIBOLIUM TELOMERASE IN COMPLEX WITH THE HIGHLY INHIBITOR BIBR1532 TRIBOLIUM CASTANEUM TELOMERASE REVERSE TRANSCRIPTASE FOLD TERT BIBR15312 TELOMEINHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS OF TELOMERASE INHIBITION BY THE HI SPECIFIC BIBR1532 STRUCTURE V. 23 1 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 5CQG - 55C C21 H17 N O3 C/C(=CC(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 5CQG - 55C C21 H17 N O3 C/C(=CC(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5CQG - 55C C21 H17 N O3 C/C(=CC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 55C; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 55C 1 1
2 ZZ8 0.428571 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CQG; Ligand: 55C; Similar sites found: 60
This union binding pocket(no: 1) in the query (biounit: 5cqg.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3T58 FAD 0.009406 0.43924 1.15607
2 1C7O PPG 0.01838 0.41214 1.25313
3 5WRJ A3P 0.02332 0.40584 1.65016
4 5X2Z 3LM 0.003081 0.45502 1.75879
5 4IY7 0JO 0.008357 0.42322 1.76322
6 4IY7 KOU 0.008806 0.42267 1.76322
7 5XDT ZI7 0.03815 0.40025 1.94805
8 1VPV PLM 0.01962 0.41069 2
9 1GCK ASP PLP 0.006193 0.4322 2.01342
10 1U3D FAD 0.02368 0.40799 2.1611
11 2PT9 S4M 0.01582 0.41608 2.18069
12 4PIV NDP 0.0131 0.43312 2.18121
13 1NP7 FAD 0.03029 0.40059 2.24949
14 3JRS A8S 0.01304 0.42078 2.40385
15 1DNP FAD 0.02343 0.41324 2.54777
16 5URY PAM 0.0001988 0.46363 2.73973
17 3WCA FPS 0.03974 0.40335 2.73973
18 2X5F PLP 0.008 0.41335 2.7907
19 1N83 CLR 0.01519 0.42069 2.96296
20 1YRE COA 0.02406 0.40621 3.04569
21 1HN4 MJI 0.01587 0.44405 3.05344
22 1I1D COA 0.01903 0.4167 3.10559
23 1I1D 16G 0.02912 0.4167 3.10559
24 3BQD DAY 0.02739 0.40968 3.52941
25 3FUR Z12 0.03389 0.428 3.67647
26 3G9E RO7 0.02525 0.42545 3.69004
27 2LBD REA 0.02589 0.41063 3.74532
28 4DM8 REA 0.02882 0.40197 3.74532
29 5DQ8 FLF 0.01435 0.43418 3.75
30 3G5D 1N1 0.0443 0.41707 3.84615
31 3C6K MTA 0.03165 0.41125 4.02685
32 3C6K SPD 0.03165 0.41125 4.02685
33 4NSQ COA 0.02217 0.40844 4.21053
34 3HIW C2X 0.00528 0.4553 4.6332
35 5URV NER 0.003049 0.44552 4.72973
36 1G94 DAF GLC DAF GLC GLC 0.008088 0.43856 5.13393
37 1QSM ACO 0.008802 0.43305 5.26316
38 4DS8 A8S 0.01995 0.40241 5.26316
39 4I6G FAD 0.03848 0.40298 5.46875
40 5TZ6 7OD 0.008332 0.41771 5.51948
41 4KOT CE3 0.01918 0.4262 5.55556
42 3GWT 066 0.01791 0.42795 5.94901
43 2HOX P1T 0.01014 0.42509 6.32318
44 4M8E 29V 0.03456 0.40285 6.49351
45 3H0A D30 0.01376 0.43385 6.57895
46 1UKQ GLC ACI G6D GLC 0.0244 0.41193 6.71141
47 1BOB ACO 0.03338 0.40649 6.875
48 1YUC EPH 0.02255 0.40971 7.05882
49 3K3K A8S 0.007664 0.43518 7.109
50 2C78 PUL 0.02535 0.43586 7.65432
51 5DJ3 5DK 0.01603 0.4124 8.7766
52 2R40 EPH 0.04419 0.40068 9.12547
53 5KZV HCD 0.005965 0.41414 11.0236
54 1NLI ADE 0.02626 0.41725 12.5
55 2VZZ SCA 0.006115 0.44341 12.844
56 3RUU 37G 0.01949 0.4222 17.9039
57 3TWO NDP 0.04114 0.41288 18.1034
58 2QA8 GEN 0.01491 0.41254 30.7692
59 5DXE EST 0.01875 0.40513 30.7692
60 5HYR EST 0.02071 0.40262 30.7692
Pocket No.: 2; Query (leader) PDB : 5CQG; Ligand: 55C; Similar sites found: 34
This union binding pocket(no: 2) in the query (biounit: 5cqg.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4W93 3L9 0.04538 0.40431 1.20968
2 5BR4 NAD 0.02381 0.41844 1.27877
3 3MDV CL6 0.01793 0.4282 1.97368
4 4WAS COO 0.01828 0.43266 2.1978
5 4EIL FOL 0.01628 0.41252 2.29682
6 1PIG AGL GLC HMC AGL GLC BGC 0.02336 0.42504 2.62097
7 1IYK MIM 0.03566 0.4022 2.80612
8 3KFC 61X 0.02684 0.41972 3.16206
9 1S8G DAO 0.007845 0.41951 3.30579
10 2W41 ADP 0.01195 0.40913 3.35306
11 3KJS NAP 0.02618 0.41245 4.60653
12 3KJS DQ1 0.04733 0.40821 4.60653
13 2CHG ANP 0.0232 0.40537 4.86726
14 5KJZ PCG 0.02481 0.40035 5.33333
15 1HZP DAO 0.03153 0.42089 5.37313
16 5DY5 5GR 0.02601 0.43913 5.59211
17 5IF4 6AK 0.04138 0.41581 5.66038
18 5XLX SAH 0.02478 0.40008 5.67376
19 3QKD HI0 0.01344 0.41982 6.07735
20 2WOX NDP 0.03081 0.4111 6.13497
21 3BEJ MUF 0.02055 0.41003 6.30252
22 2Q4V ACO 0.02509 0.40797 6.47059
23 2ALG HP6 0.02408 0.42695 6.52174
24 2ALG DAO 0.02408 0.42695 6.52174
25 3TE4 ACO 0.01472 0.4196 6.97674
26 1IDA 0PO 0.0491 0.40437 7.07071
27 3H78 BE2 0.02236 0.41784 7.79944
28 5LI1 ANP 0.0319 0.40008 8.47458
29 4BNU 9KQ 0.02206 0.40782 9.29368
30 1UVC STE 0.0185 0.42011 12.0879
31 1YKI NFZ 0.03163 0.41325 12.4424
32 1A8S PPI 0.01211 0.40252 15.0183
33 4NAT 2W5 0.04832 0.42769 20
34 1N62 FAD 0.03456 0.41582 20.4861
Pocket No.: 3; Query (leader) PDB : 5CQG; Ligand: 55C; 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: 5cqg.bio3) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5CQG; Ligand: 55C; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5cqg.bio3) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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