Receptor
PDB id Resolution Class Description Source Keywords
2QA8 1.85 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE ESTROGEN RECEPTOR ALPHA LIGAND BIND MUTANT 537S COMPLEXED WITH GENISTEIN HOMO SAPIENS PROTEIN-LIGAND COMPLEX TRANSCRIPTION
Ref.: NFKAPPAB SELECTIVITY OF ESTROGEN RECEPTOR LIGANDS R BY COMPARATIVE CRYSTALLOGRAPHIC ANALYSES NAT.CHEM.BIOL. V. 4 241 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GEN A:600;
B:600;
Valid;
Valid;
none;
none;
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270.237 C15 H10 O5 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QA8 1.85 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE ESTROGEN RECEPTOR ALPHA LIGAND BIND MUTANT 537S COMPLEXED WITH GENISTEIN HOMO SAPIENS PROTEIN-LIGAND COMPLEX TRANSCRIPTION
Ref.: NFKAPPAB SELECTIVITY OF ESTROGEN RECEPTOR LIGANDS R BY COMPARATIVE CRYSTALLOGRAPHIC ANALYSES NAT.CHEM.BIOL. V. 4 241 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 2QA8 - GEN C15 H10 O5 c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 2QA8 - GEN C15 H10 O5 c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 2QA8 - GEN C15 H10 O5 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GEN; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GEN 1 1
2 G7G 0.5 0.810811
3 KMP 0.4375 0.935484
4 HMO 0.411765 0.848485
5 AGI 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QA8; Ligand: GEN; Similar sites found: 131
This union binding pocket(no: 1) in the query (biounit: 2qa8.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GFD RDA 0.004485 0.42713 None
2 1QY8 RDI 0.002344 0.41837 None
3 4RJD TFP 0.008773 0.41539 None
4 4XBT FLC 0.005568 0.40935 None
5 4URN NOV 0.01424 0.40715 None
6 2Q4X HMH 0.01765 0.4052 None
7 1BGQ RDC 0.003869 0.43485 0.888889
8 3QCP FAD 0.01532 0.40493 1.55039
9 5IKI A9H 0.01558 0.40079 1.93798
10 1J78 OLA 0.001046 0.47479 2.32558
11 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.00415 0.45257 2.32558
12 4V3I ASP LEU THR ARG PRO 0.009403 0.42383 2.33463
13 1QV1 CZH 0.01468 0.40854 2.5641
14 1RL4 BL5 0.008526 0.41039 2.65957
15 5AZC PGT 0.04093 0.42039 2.71318
16 3Q8G PEE 0.04382 0.40626 2.71318
17 4U0I 0LI 0.01875 0.40594 2.71318
18 5LXB 7A9 0.01813 0.4006 2.89256
19 4K7O EKZ 0.01069 0.41423 2.97619
20 2BP1 FLC 0.01774 0.41183 3.10078
21 1PS9 FAD 0.02599 0.41021 3.10078
22 1T3D CYS 0.01212 0.40637 3.10078
23 3IS2 FAD 0.008043 0.42109 3.24675
24 1JR8 FAD 0.007212 0.41579 3.4188
25 1XZ3 ICF 0.0173 0.4198 3.44828
26 2Q8H TF4 0.001048 0.4863 3.48837
27 4MRP GSH 0.004683 0.44605 3.48837
28 4XNV BUR 0.01803 0.40654 3.48837
29 1JL0 PUT 0.01111 0.40278 3.48837
30 2QZT PLM 0.006583 0.42526 3.6036
31 3AQT RCO 0.004783 0.43567 3.67347
32 5LX9 OLB 0.005741 0.40875 3.87597
33 3GUZ PAF 0.008924 0.41586 3.97727
34 4P3H 25G 0.01069 0.40256 4.14508
35 3EE4 MYR 0.001751 0.44268 4.26357
36 4RW3 TDA 0.01379 0.43319 4.26357
37 4RW3 DKA 0.005582 0.42672 4.26357
38 1NF8 BOG 0.003017 0.45038 4.34783
39 1YC4 43P 0.0004213 0.45214 4.65116
40 4F4P 0SB 0.02025 0.42577 4.65116
41 4KCF AKM 0.01655 0.40041 4.65116
42 1OQC FAD 0.007645 0.41623 4.8
43 3MBG FAD 0.01188 0.41019 5.03597
44 2J7T 274 0.01668 0.40716 5.03876
45 5UI2 EQ3 0.02637 0.40212 5.03876
46 4OMJ 2TX 0.02664 0.40081 5.03876
47 2YNC YNC 0.0316 0.40032 5.03876
48 4B7P 9UN 0.003092 0.45949 5.21739
49 2UUU PL3 0.04923 0.40622 5.42636
50 2UUU FAD 0.04714 0.40322 5.42636
51 3O55 FAD 0.01015 0.41345 5.6
52 2JHP GUN 0.008397 0.40373 5.81395
53 4ASE AV9 0.01755 0.40349 5.81395
54 4WGF HX2 0.005624 0.42477 5.85366
55 2OFV 242 0.02237 0.40672 6.20155
56 4UCC ZKW 0.01891 0.40072 6.43777
57 1A05 IPM 0.01662 0.40518 6.58915
58 2HHP FLC 0.00007189 0.54731 6.97674
59 1TV5 N8E 0.007983 0.41976 7.36434
60 5UR1 YY9 0.01959 0.4155 7.36434
61 4XB4 45D 0.004295 0.42632 7.89474
62 5OCA 9QZ 0.008224 0.43185 7.93651
63 4IGH 1EA 0.03457 0.41797 8.13953
64 4IGH ORO 0.03457 0.41797 8.13953
65 4IGH FMN 0.03457 0.41797 8.13953
66 4PFC 2QX 0.01395 0.40686 8.13953
67 1BUC CAA 0.0148 0.4042 8.13953
68 3FUR Z12 0.00004583 0.55149 8.52713
69 3G9E RO7 0.0000759 0.52607 8.52713
70 1XVB 3BR 0.005058 0.41987 9.41177
71 4DOO DAO 0.007697 0.403 9.7561
72 4NAT ADP 0.04285 0.42025 10
73 5LWY OLB 0.0009687 0.44358 10.2804
74 1BZL GCG 0.04697 0.41415 10.4651
75 5L2J 6UL 0.04681 0.4104 11.2245
76 5L2J 70E 0.04916 0.4104 11.2245
77 1M13 HYF 0.001021 0.4684 11.6279
78 1PU7 39A 0.02053 0.41508 12.844
79 3TDC 0EU 0.04523 0.40815 13.5659
80 3GGU 017 0.02189 0.40019 15.1515
81 3CTY FAD 0.01737 0.42164 16.6667
82 3EWK FAD 0.005093 0.4174 17.6211
83 1N46 PFA 0.000627 0.47079 21.7054
84 5APK 76E 0.00004423 0.425 21.7054
85 5N8V KZZ 0.008214 0.41436 24.6377
86 4ZOM 4Q3 0.0004451 0.52124 24.8889
87 1T27 PCW 0.0228 0.41308 30.7692
88 5CQG 55C 0.01491 0.41254 30.7692
89 3V49 PK0 0.000000004317 0.71232 31.0078
90 2AX9 BHM 0.0000000009026 0.77871 31.25
91 5HCV 60R 0.0000000002021 0.66597 31.9066
92 5L7G 6QE 0.00000000002581 0.81 32.1705
93 4UDB CV7 0.00000000009036 0.62118 32.1705
94 2A3I C0R 0.0000000001421 0.77185 32.4111
95 5TWO 7MV 0.00005564 0.45868 33.3333
96 4DK7 0KS 0.0000413 0.47759 36.0324
97 3KFC 61X 0.00001968 0.41512 36.3636
98 3L0E G58 0.00003098 0.53459 37.5494
99 3KMZ EQO 0.0001047 0.50944 37.9845
100 3G08 FEE 0.03134 0.41385 38.4615
101 4P6X HCY 0.000000005905 0.69337 39.6078
102 5K13 6Q7 0.000001702 0.51277 39.8374
103 1NHZ 486 0.000001001 0.59588 40.3101
104 5G5W R8C 0.0000000869 0.5113 40.3101
105 1M2Z DEX 0.00000000428 0.61762 40.4669
106 1M2Z BOG 0.00684 0.41808 40.4669
107 4LSJ LSJ 0.000000001337 0.72665 40.6977
108 3BQD DAY 0.0000001564 0.63065 40.7843
109 3DCT 064 0.00001523 0.54515 40.8511
110 4P6W MOF 0.0000000994 0.54537 40.873
111 3RY9 1CA 0.00000000004234 0.72834 41.2
112 2R40 EPH 0.000006807 0.44064 41.4729
113 2R40 20E 0.0002284 0.42194 41.4729
114 3RUU 37G 0.000004991 0.44934 41.9214
115 5ICK FEZ 0.0007117 0.4305 41.9214
116 5GIC DLC 0.00008502 0.51727 42.8
117 3H0A 9RA 0.0000001593 0.62421 42.9825
118 3H0A D30 0.004699 0.43083 42.9825
119 1SR7 MOF 0.00000000475 0.72606 43.0233
120 4OAR 2S0 0.00000001475 0.5988 43.0233
121 2Q1H AS4 0.00000000007731 0.7763 43.2
122 4E2J MOF 0.000000006363 0.58533 43.2
123 3GN8 DEX 0.00000000238 0.62849 43.3735
124 5UFS 1TA 0.000000002005 0.60363 43.5484
125 3KDU NKS 0.00008831 0.53939 46.1538
126 3SP6 IL2 0.0000772 0.50095 46.1538
127 3FEI CTM 0.0003745 0.40893 46.1538
128 3VRV YSD 0.0001109 0.53439 46.5116
129 2O4J VD4 0.0001468 0.41258 46.5116
130 3FAL REA 0.00000113 0.5756 47.5207
131 3FAL LO2 0.00001591 0.42534 47.5207
Pocket No.: 2; Query (leader) PDB : 2QA8; Ligand: GEN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2qa8.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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