Receptor
PDB id Resolution Class Description Source Keywords
3B1M 1.6 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE PPARGAMMA-LBD COMPLEXED WITH A CERC DERIVATIVE MODULATOR CERCO-A HOMO SAPIENS TRANSCRIPTION
Ref.: PHARMACOLOGY AND IN VITRO PROFILING OF A NOVEL PERO PROLIFERATOR-ACTIVATED RECEPTOR GAMMA LIGAND, CERCO BIOL.PHARM.BULL. V. 34 1094 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KRC A:1;
Valid;
none;
Ki = 3.3 nM
513.538 C30 H27 N O7 CCc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B1M 1.6 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE PPARGAMMA-LBD COMPLEXED WITH A CERC DERIVATIVE MODULATOR CERCO-A HOMO SAPIENS TRANSCRIPTION
Ref.: PHARMACOLOGY AND IN VITRO PROFILING OF A NOVEL PERO PROLIFERATOR-ACTIVATED RECEPTOR GAMMA LIGAND, CERCO BIOL.PHARM.BULL. V. 34 1094 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 3V9V - 21L C32 H29 N O9 CC(=O)C1=C....
2 3V9T - 17L C30 H27 N O8 CCOc1cc2cc....
3 3B1M Ki = 3.3 nM KRC C30 H27 N O7 CCc1ccc2cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 3V9V - 21L C32 H29 N O9 CC(=O)C1=C....
2 3B1M Ki = 3.3 nM KRC C30 H27 N O7 CCc1ccc2cc....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 3V9V - 21L C32 H29 N O9 CC(=O)C1=C....
2 3B1M Ki = 3.3 nM KRC C30 H27 N O7 CCc1ccc2cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KRC; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 KRC 1 1
2 CEK 0.75 0.928571
3 FCM 0.731481 0.933333
4 17L 0.666667 0.929825
5 21L 0.649573 0.868852
6 24L 0.630252 0.84127
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B1M; Ligand: KRC; Similar sites found: 89
This union binding pocket(no: 1) in the query (biounit: 3b1m.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1CZA ADP 0.007891 0.43602 2.12014
2 4O8A 2OP 0.01648 0.40547 2.12014
3 3HP9 CF1 0.004625 0.44602 2.4735
4 3B6C SDN 0.006816 0.43304 2.5641
5 3IX9 MTX 0.005264 0.41276 2.63158
6 3B12 FAH 0.01345 0.42259 2.82686
7 2HI4 BHF 0.004769 0.41467 2.82686
8 1N6B DMZ 0.006023 0.41384 2.82686
9 2RH1 CAU 0.005234 0.41287 2.82686
10 4KCF AKM 0.006086 0.40329 2.82686
11 4OR7 25U 0.0101 0.41523 3.0303
12 3IA4 MTX 0.007657 0.41287 3.08642
13 3R9V DXC 0.0002088 0.51573 3.18021
14 4WGF HX2 0.009633 0.42163 3.41463
15 2C78 PUL 0.007028 0.43151 3.53357
16 4F5Z BEZ 0.0269 0.40224 3.53357
17 2XXP DSL 0.006484 0.44062 3.88693
18 3SCM LGN 0.02884 0.40204 4.0404
19 4UY1 TJM 0.01877 0.40202 4.58015
20 4ZBR NPS 0.001688 0.43758 4.59364
21 4ZBR DIF 0.001812 0.43758 4.59364
22 5U0L 8YP 0.01731 0.40813 4.59364
23 2XMY CDK 0.03246 0.40411 4.59364
24 2BYC FMN 0.01128 0.40502 5.10949
25 5U9J GER 0.01143 0.42149 5.32544
26 5HCN DAO 0.02731 0.4019 5.74713
27 1X8D RNS 0.01853 0.41236 5.76923
28 5V4R MGT 0.02971 0.40454 6.17284
29 1TV5 N8E 0.0225 0.41876 6.71378
30 5UGW GSH 0.001619 0.47454 6.85714
31 5N17 8FK 0.02814 0.40179 7.24638
32 1NHZ 486 0.002358 0.42066 7.5
33 5L7G 6QE 0.003604 0.4112 8.12721
34 5G5W R8C 0.001041 0.40586 8.12721
35 1M2Z BOG 0.001498 0.50805 8.17121
36 5HCV 60R 0.003292 0.41449 8.17121
37 1M2Z DEX 0.005822 0.40393 8.17121
38 4P6X HCY 0.003108 0.40769 8.23529
39 2GBB CIT 0.01919 0.40557 8.33333
40 3RY9 1CA 0.003236 0.42216 8.4
41 1SR7 MOF 0.006843 0.41105 8.49421
42 2Q1H AS4 0.003549 0.41665 9.6
43 4E2J MOF 0.005729 0.40101 9.6
44 5OCA 9QZ 0.01283 0.43327 10.3175
45 5A0U CHT 0.01758 0.41181 10.6007
46 5KBE IPH 0.02843 0.40099 11.7904
47 5IF4 6AK 0.0131 0.40429 12.5786
48 2VWA PTY 0.02584 0.41043 12.8713
49 3DFR MTX 0.01309 0.40574 14.1975
50 1RL4 BL5 0.003445 0.44792 14.8936
51 1RL4 BRR 0.01267 0.41464 14.8936
52 4EJ1 FOL 0.01179 0.40414 14.9254
53 2HW2 RFP 0.003006 0.4145 15.3846
54 3N7S 3N7 0.018 0.41949 16.5217
55 1P0Z FLC 0.02157 0.40722 19.8473
56 5CX8 TG6 0.02158 0.41037 22.9682
57 4MG9 27K 0.0001926 0.51254 26.3158
58 4MGA 27L 0.0006957 0.49499 26.3158
59 3UUD EST 0.0008204 0.45797 26.3158
60 4MG7 27H 0.001385 0.43852 26.3158
61 4MGB XDH 0.00153 0.43661 26.3158
62 3UU7 2OH 0.01006 0.42434 26.3158
63 1U3R 338 0.003762 0.41925 26.3158
64 4J26 EST 0.0006225 0.40668 26.3158
65 3OLL EST 0.001348 0.4066 26.3158
66 4J24 EST 0.0007938 0.40331 26.3158
67 5DCH 1YO 0.007932 0.43198 31.5789
68 5LGA 6VH 0.01064 0.40615 34.2756
69 5E7V M7E 0.008108 0.40526 34.2756
70 4Q0A 4OA 0.006654 0.40476 34.2756
71 1M13 HYF 0.007552 0.40917 35.3357
72 3KFC 61X 0.0007677 0.45391 36.7589
73 5AZC PGT 0.03455 0.41037 36.8421
74 3VRV YSD 0.001793 0.45317 37.6384
75 5DXE EST 0.001098 0.45209 38.4615
76 5DX3 EST 0.0003893 0.41239 38.4615
77 5DXG EST 0.0008079 0.40292 38.4615
78 5HYR EST 0.001252 0.4023 38.4615
79 3FAL LO2 0.005358 0.41569 39.8496
80 5APJ 76E 0.0002152 0.47343 40.2256
81 3OKI OKI 0.002286 0.42123 40.3433
82 5IXK 6EW 0.001188 0.43334 40.3509
83 5APK 76E 0.005512 0.41115 40.3774
84 5NTW 98N 0.005748 0.41307 40.4669
85 3RUU 37G 0.004003 0.41714 40.6114
86 4S15 4D8 0.005155 0.40618 41.6667
87 2X1L MET 0.02712 0.40345 42.1053
88 4ZOM 4Q3 0.002095 0.40525 42.2222
89 2YJD YJD 0.002971 0.4278 46.1538
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