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 HORMONE BINDING AND COACTIVATOR ASSEMBLY BY M INERALOCORTICOID RECEPTOR HOMO SAPIENS TRANSCRIPTION FACTOR TRANSFERASE
Ref.: STRUCTURAL AND BIOCHEMICAL MECHANISMS FOR THE SPECIFICITY OF 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@]...
View in 3D viewer
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 HORMONE BINDING AND COACTIVATOR ASSEMBLY BY M INERALOCORTICOID RECEPTOR HOMO SAPIENS TRANSCRIPTION FACTOR TRANSFERASE
Ref.: STRUCTURAL AND BIOCHEMICAL MECHANISMS FOR THE SPECIFICITY OF 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 43 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 30 families.
1 2A3I - C0R C21 H30 O4 C[C@]12CCC....
2 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
50% Homology Family (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 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 4UDB Ki = 0.18 nM CV7 C28 H38 O6 C[C@]12C[C....
36 4UDA Ki = 6.3 nM DEX C22 H29 F O5 C[C@@H]1C[....
37 1M2Z - DEX C22 H29 F O5 C[C@@H]1C[....
38 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
39 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
40 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
41 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
42 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
43 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
44 2A3I - C0R C21 H30 O4 C[C@]12CCC....
45 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
46 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
47 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
48 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
49 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
50 3GN8 - DEX C22 H29 F O5 C[C@@H]1C[....
51 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
52 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
53 4LSJ ic50 = 4.38 nM LSJ C25 H25 N O4 S CC/C(=C/1c....
54 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2A3I; Ligand: C0R; Similar sites found: 164
This union binding pocket(no: 1) in the query (biounit: 2a3i.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.01161 0.42785 None
2 3KP6 SAL 0.01704 0.41607 None
3 1TW4 CHD 0.01439 0.40377 None
4 3KC1 2T6 0.003919 0.401 None
5 2WCJ M21 0.006301 0.401 None
6 3P9T TCL 0.02006 0.4006 None
7 3CV2 COA 0.01065 0.43066 1.97628
8 1DRJ RIP 0.01648 0.41275 1.97628
9 1BRW URA 0.02921 0.40239 1.97628
10 3K3K A8S 0.00558 0.40472 2.36967
11 1U6R IOM 0.01678 0.41012 2.37154
12 3KDJ A8S 0.005493 0.40839 2.37154
13 3AQT RCO 0.001939 0.46747 2.44898
14 3TL1 JRO 0.01516 0.41514 2.51572
15 3ZPG 5GP 0.003893 0.45594 2.7668
16 3EE4 MYR 0.001001 0.43263 2.7668
17 2OHV NHL 0.005836 0.43153 2.7668
18 4OMJ 2TX 0.01077 0.40362 2.7668
19 4EUO ABU 0.01411 0.40324 2.7668
20 4M0R 644 0.02144 0.4003 3.16206
21 5MOB A8S 0.01073 0.41395 3.44828
22 1BGQ RDC 0.006557 0.40648 3.55556
23 2HHP FLC 0.0000648 0.60313 3.55731
24 4UCC ZKW 0.02024 0.41269 3.86266
25 5DEY 59T 0.02482 0.40296 3.95257
26 3QM1 ZYC 0.01629 0.4012 3.95257
27 2VWA PTY 0.03056 0.40536 3.9604
28 2F2G HMH 0.01028 0.42365 4.0724
29 1RL4 BL5 0.005588 0.41367 4.25532
30 4DS8 A8S 0.002809 0.43314 4.30622
31 4FHT DHB 0.02249 0.40988 4.4586
32 3K60 ADP 0.02935 0.40027 4.4843
33 2WT9 NIO 0.01971 0.4102 4.68085
34 3B9Z CO2 0.01495 0.43298 4.74308
35 5J32 IPM 0.02256 0.40796 4.74308
36 4URN NOV 0.03087 0.40203 4.88889
37 5CSD ACD 0.01552 0.403 5.03145
38 4V3I ASP LEU THR ARG PRO 0.01833 0.41548 5.13834
39 5LX9 OLB 0.008738 0.4102 5.13834
40 1YQT ADP 0.02209 0.40903 5.13834
41 3WBG 2AN 0.003227 0.42616 5.22876
42 2Z9I GLY ALA THR VAL 0.02518 0.40899 5.24691
43 2YLD CMO 0.02389 0.40834 5.51181
44 3KYQ DPV 0.01296 0.41867 5.52764
45 3WCA FPS 0.00653 0.40656 5.5336
46 3E3U NVC 0.009111 0.40936 5.58376
47 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.002185 0.44768 5.71429
48 5HZ9 5M8 0.00296 0.42007 5.92593
49 4B1V LAB 0.006498 0.42459 5.92885
50 3RET PYR 0.002166 0.43839 5.94059
51 3RET SAL 0.002166 0.43839 5.94059
52 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.01261 0.42495 6.06061
53 3G08 FEE 0.01728 0.41177 6.06061
54 5V4R MGT 0.0263 0.40675 6.17284
55 2ALG DAO 0.02414 0.4046 6.52174
56 4URG C2E 0.007708 0.43585 6.58683
57 3JRX S1A 0.006214 0.40955 6.71937
58 1TV5 N8E 0.02339 0.40539 7.11462
59 2GPT SKM 0.02662 0.40248 7.11462
60 1SBR VIB 0.002717 0.45357 7.5
61 4MRP GSH 0.009163 0.42286 7.50988
62 3BZF VAL MET ALA PRO ARG ALA LEU LEU LEU 0.006704 0.41387 7.50988
63 1A05 IPM 0.0218 0.40829 7.50988
64 2Q2Y MKR 0.04023 0.40563 7.50988
65 2Q2Y ADP 0.04023 0.40563 7.50988
66 5UC9 MYR 0.008474 0.42341 7.52212
67 4RJD TFP 0.01116 0.42415 7.57576
68 2RKN LP3 0.01326 0.40174 7.79221
69 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.009032 0.44002 7.90514
70 3R9V DXC 0.01023 0.42717 7.90514
71 5U98 1KX 0.01762 0.41417 7.90514
72 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.01134 0.40021 7.90514
73 2XCM ADP 0.01382 0.4009 8.10811
74 3FUR Z12 0.00004409 0.52458 8.3004
75 5TWO 7MV 0.0001031 0.46811 8.3004
76 3SP6 IL2 0.000408 0.45748 8.3004
77 3ET3 ET1 0.0001932 0.45719 8.3004
78 4K90 MLA 0.002003 0.45264 8.3004
79 1XVB 3BR 0.01264 0.41045 8.3004
80 3WYJ H78 0.02954 0.40668 8.3004
81 2NPA MMB 0.00476 0.40437 8.3004
82 1NF8 BOG 0.004657 0.45195 9.17874
83 3KFF XBT 0.02558 0.40338 9.25926
84 3KFF ZBT 0.02558 0.40338 9.25926
85 5UNJ RJW 0.00009939 0.45271 11.0204
86 1ZDU P3A 0.0001854 0.43715 11.0204
87 2JHP GUN 0.01768 0.41207 11.0672
88 5U9J GER 0.01828 0.40662 11.8343
89 3KO0 TFP 0.006629 0.42062 11.8812
90 5LWY OLB 0.001278 0.40076 12.1495
91 2DYR PGV 0.01075 0.40813 12.9412
92 5OCA 9QZ 0.002056 0.48455 13.834
93 3N7S 3N7 0.01741 0.42359 13.913
94 1YC4 43P 0.0008569 0.40369 14.6245
95 2CB8 MYA 0.01685 0.41717 14.9425
96 3ANY 2A3 0.01259 0.41562 15.0198
97 4B7P 9UN 0.01239 0.41294 16.087
98 2BP1 FLC 0.003492 0.45 16.2055
99 1YOK P6L 0.000003054 0.56412 16.6008
100 4H07 IPH 0.00605 0.41077 22.0779
101 1YMT DR9 0.00002192 0.51444 22.7642
102 1XAP TTB 0.00004779 0.4927 22.9249
103 3KMZ EQO 0.00007516 0.44706 23.3202
104 4QJR PIZ 0.00001587 0.47941 23.6735
105 1FCZ 156 0.00004513 0.47494 23.8298
106 5K13 6Q7 0.00001194 0.51281 23.9837
107 1ZDT PEF 0.00002511 0.51001 24.0664
108 1J78 OLA 0.01938 0.40875 24.1107
109 1NRL SRL 0.0007045 0.44299 25.2964
110 1DB1 VDX 0.0001047 0.49177 26.4822
111 3L0E G58 0.0000245 0.51046 27.2727
112 3KFC 61X 0.00002267 0.44186 27.668
113 5LGA 6VH 0.000009183 0.54136 29.249
114 5E7V M7E 0.00002978 0.51054 29.249
115 4Q0A 4OA 0.003345 0.41777 29.249
116 1YP0 PEF 0.00006167 0.47591 29.2887
117 1ECM TSA 0.02265 0.40193 30.2752
118 1PZL MYR 0.000008267 0.53725 30.8017
119 2PJL 047 0.004785 0.40428 31.1741
120 3VRV YSD 0.0000305 0.5342 31.6206
121 3FS1 MYR 0.00001561 0.48628 31.7391
122 2E2R 2OH 0.00000000001563 0.79575 31.9672
123 5GIC DLC 0.002123 0.43046 32
124 4MGA 27L 0.0000000003021 0.84363 32.4111
125 4MGD 27N 0.00000000001786 0.81365 32.4111
126 2QA8 GEN 0.0000000001421 0.77185 32.4111
127 4MG8 27J 0.0000000002121 0.76376 32.4111
128 2QZO KN1 0.0000000007136 0.70757 32.4111
129 4MG7 27H 0.00000000003382 0.70635 32.4111
130 4MGB XDH 0.00000000004063 0.70323 32.4111
131 5HYR EST 0.00000000002048 0.68453 32.4111
132 5DXE EST 0.00000000002529 0.68173 32.4111
133 5DXG EST 0.00000000006586 0.6529 32.4111
134 4TUZ 36J 0.0000000005588 0.61928 32.4111
135 4MG9 27K 0.0000000001179 0.58959 32.4111
136 2BJ4 OHT 0.0000000001971 0.70063 32.5397
137 5AAV GW5 0.00000001294 0.69742 32.5397
138 4TV1 36M 0.00000000007231 0.59776 32.6693
139 1HG4 LPP 0.0000998 0.44282 32.9749
140 2QE4 JJ3 0.000000003826 0.71757 33.0645
141 3OKI OKI 0.005867 0.40378 33.4764
142 5DX3 EST 0.0000000002232 0.63692 33.5968
143 1G2N EPH 0.000426 0.45203 33.5968
144 2R40 20E 0.0002115 0.44267 33.5968
145 2R40 EPH 0.0003089 0.41839 33.5968
146 1N46 PFA 0.0002034 0.46933 33.9921
147 4J26 EST 0.0000000001242 0.78717 34.1667
148 2YJD YJD 0.00000000001981 0.70018 34.1667
149 3OLL EST 0.0000000004402 0.65214 34.1667
150 4J24 EST 0.0000000001718 0.64078 34.1667
151 3JZB 4HY 0.0002188 0.42602 34.3874
152 3FAL REA 0.000001903 0.58028 34.7107
153 1RDT L79 0.0000005877 0.57396 34.7107
154 3FAL LO2 0.000009904 0.45498 34.7107
155 1RDT 570 0.001302 0.4117 34.7107
156 2LBD REA 0.00007004 0.48711 34.7826
157 1FBY REA 0.000002153 0.52748 35.1464
158 1FM9 9CR 0.0000002889 0.57354 35.2941
159 1FM9 570 0.001775 0.43525 35.2941
160 1DKF OLA 0.0000006804 0.60101 36.0515
161 1DKF BMS 0.000002749 0.52994 36.0515
162 4POJ 2VP 0.0000001919 0.5931 36.3636
163 4M8E 29V 0.000000671 0.5676 36.3636
164 2O4J VD4 0.00009056 0.44636 41.1067
165 4S15 4D8 0.002361 0.41708 50
166 1XX4 BAM 0.02642 0.40953 50
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