Receptor
PDB id Resolution Class Description Source Keywords
2A3I 1.95 Å EC: 2.3.1.48 STRUCTURAL AND BIOCHEMICAL MECHANISMS FOR THE SPECIFICITY OF BINDING AND COACTIVATOR ASSEMBLY BY MINERALOCORTICOID RECEP HOMO SAPIENS TRANSCRIPTION FACTOR TRANSFERASE
Ref.: STRUCTURAL AND BIOCHEMICAL MECHANISMS FOR THE SPECI HORMONE BINDING AND COACTIVATOR ASSEMBLY BY MINERALOCORTICOID RECEPTOR MOL.CELL V. 19 367 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C0R A:301;
Valid;
none;
submit data
346.461 C21 H30 O4 C[C@]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2A3I 1.95 Å EC: 2.3.1.48 STRUCTURAL AND BIOCHEMICAL MECHANISMS FOR THE SPECIFICITY OF BINDING AND COACTIVATOR ASSEMBLY BY MINERALOCORTICOID RECEP HOMO SAPIENS TRANSCRIPTION FACTOR TRANSFERASE
Ref.: STRUCTURAL AND BIOCHEMICAL MECHANISMS FOR THE SPECI HORMONE BINDING AND COACTIVATOR ASSEMBLY BY MINERALOCORTICOID RECEPTOR MOL.CELL V. 19 367 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 2A3I - C0R C21 H30 O4 C[C@]12CCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 2A3I - C0R C21 H30 O4 C[C@]12CCC....
2 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
50% Homology Family (68)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5JJM - DHT C19 H30 O2 C[C@]12CCC....
2 1T7M - DHT C19 H30 O2 C[C@]12CCC....
3 1T65 - DHT C19 H30 O2 C[C@]12CCC....
4 1T5Z - DHT C19 H30 O2 C[C@]12CCC....
5 2Q7K - TES C19 H28 O2 C[C@]12CC[....
6 4OKT - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
7 3V4A - PK1 C17 H14 Cl2 N2 O2 S C[C@]1(C(=....
8 1T7F - DHT C19 H30 O2 C[C@]12CCC....
9 1T74 - DHT C19 H30 O2 C[C@]12CCC....
10 3V49 ic50 = 9.6 nM PK0 C19 H14 F3 N3 O3 C[C@]1(C(=....
11 4OH5 - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
12 4OKW - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
13 2Q7L - TES C19 H28 O2 C[C@]12CC[....
14 4OK1 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
15 4OEZ - DHT C19 H30 O2 C[C@]12CCC....
16 3L3X - DHT C19 H30 O2 C[C@]12CCC....
17 1T73 - DHT C19 H30 O2 C[C@]12CCC....
18 2Q7I - TES C19 H28 O2 C[C@]12CC[....
19 4OEY - DHT C19 H30 O2 C[C@]12CCC....
20 1T7R - DHT C19 H30 O2 C[C@]12CCC....
21 2Q7J - TES C19 H28 O2 C[C@]12CC[....
22 2AO6 - R18 C19 H24 O2 C[C@@]1(CC....
23 4OFR - DHT C19 H30 O2 C[C@]12CCC....
24 3L3Z - DHT C19 H30 O2 C[C@]12CCC....
25 4OFU - DHT C19 H30 O2 C[C@]12CCC....
26 1T63 - DHT C19 H30 O2 C[C@]12CCC....
27 1XOW - R18 C19 H24 O2 C[C@@]1(CC....
28 1T76 - DHT C19 H30 O2 C[C@]12CCC....
29 4OKX - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
30 4OHA - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
31 1T79 - DHT C19 H30 O2 C[C@]12CCC....
32 4E2J - MOF C27 H30 Cl2 O6 C[C@@H]1C[....
33 4P6W Ki = 0.7 nM MOF C27 H30 Cl2 O6 C[C@@H]1C[....
34 5UFS Ki = 3.2 nM 1TA C24 H31 F O6 C[C@]12C[C....
35 6W9M - TUV C22 H28 O4 C[C@@H]1C[....
36 4UDB Ki = 0.18 nM CV7 C28 H38 O6 C[C@]12C[C....
37 4UDA Ki = 6.3 nM DEX C22 H29 F O5 C[C@@H]1C[....
38 5MWY Ki = 100 nM YNU C24 H30 O6 C[C@]12CCC....
39 5MWP Ki = 31.6 nM ECV C20 H18 F N3 O5 CNC(=O)C[C....
40 6GG8 Ki = 0.79 nM EY8 C18 H16 F N3 O6 S c1cc2c(cc1....
41 6GGG Ki = 0.63 nM EYN C24 H26 F N3 O5 CC(C)Cc1cc....
42 6GEV Ki = 1.9 nM EWN C21 H21 F N2 O4 CC(C)C[C@H....
43 1M2Z - DEX C22 H29 F O5 C[C@@H]1C[....
44 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
45 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
46 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
47 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
48 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
49 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
50 2A3I - C0R C21 H30 O4 C[C@]12CCC....
51 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
52 5NFT - 8W8 C25 H21 F4 N3 O3 C[C@@H]([C....
53 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
54 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
55 6EL7 - B9T C20 H19 Br F2 N4 O2 C[C@@H]([C....
56 5NFP - 8W5 C25 H34 O6 CCC[C@@H]1....
57 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
58 6EL9 ic50 = 3.8 nM B9W C27 H28 F2 N4 O3 CC(C)[C@@H....
59 6EL6 ic50 = 6.3 nM B9Q C26 H25 F N4 O3 C[C@@H]([C....
60 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
61 6NWL Ki = 43 nM HCY C21 H30 O5 C[C@]12CCC....
62 6W9L - TUS C23 H29 N O5 CC1=N[C@@]....
63 6NWK Ki = 20 nM DEX C22 H29 F O5 C[C@@H]1C[....
64 3GN8 - DEX C22 H29 F O5 C[C@@H]1C[....
65 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
66 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
67 4LSJ Ki = 0.268 nM LSJ C25 H25 N O4 S CC/C(=C/1c....
68 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C0R; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 C0R 1 1
2 AS4 0.647059 0.97619
3 1CA 0.552941 0.952381
4 HCY 0.551724 0.933333
5 STR 0.411111 0.738095
Similar Ligands (3D)
Ligand no: 1; Ligand: C0R; Similar ligands found: 32
No: Ligand Similarity coefficient
1 TUA 0.9684
2 PDN 0.9657
3 PLO 0.9632
4 ZK5 0.9619
5 DEX 0.9561
6 3G6 0.9439
7 TUV 0.9338
8 CI2 0.9316
9 FIT 0.9137
10 TES 0.9122
11 DHT 0.9102
12 ASD 0.9091
13 1N7 0.9072
14 30Q 0.9028
15 ANB 0.9009
16 AOM 0.8988
17 AND 0.8988
18 ANO 0.8970
19 5SD 0.8947
20 AOX 0.8917
21 AOI 0.8899
22 BDT 0.8823
23 TUS 0.8816
24 FFA 0.8764
25 R18 0.8757
26 3T5 0.8756
27 ESR 0.8644
28 DTC 0.8619
29 SAU 0.8606
30 TH2 0.8591
31 AON 0.8551
32 NQ8 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2A3I; Ligand: C0R; Similar sites found with APoc: 20
This union binding pocket(no: 1) in the query (biounit: 2a3i.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4MGD 27N 32.4111
2 5DXE EST 32.4111
3 5DXE EST 32.4111
4 5DXG EST 32.4111
5 5DXG EST 32.4111
6 4MGD 27N 32.4111
7 4MG7 27H 32.4111
8 4MG7 27H 32.4111
9 4MGB XDH 32.4111
10 2BJ4 OHT 32.5397
11 2BJ4 OHT 32.5397
12 5AAV GW5 32.5397
13 2POG WST 33.0645
14 2POG WST 33.0645
15 4J24 EST 34.1667
16 4J24 EST 34.1667
17 3OLL EST 34.1667
18 2YJD YJD 34.1667
19 2YJD YJD 34.1667
20 6K3N CW6 34.3612
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