Receptor
PDB id Resolution Class Description Source Keywords
2QZO 1.72 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE ESTROGEN RECEPTOR ALPHA LIGAND BIND COMPLEXED WITH WAY-169916 HOMO SAPIENS PROTEIN-LIGAND COMPLEX DNA-BINDING LIPID-BINDING METAL-BINUCLEUS PHOSPHORYLATION RECEPTOR STEROID-BINDING TRANSCTRANSCRIPTION REGULATION ZINC-FINGER
Ref.: COUPLING OF RECEPTOR CONFORMATION AND LIGAND ORIENT DETERMINE GRADED ACTIVITY. NAT.CHEM.BIOL. V. 6 837 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KN1 A:1;
B:1;
Valid;
Valid;
none;
none;
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334.293 C17 H13 F3 N2 O2 C=CCn...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QZO 1.72 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE ESTROGEN RECEPTOR ALPHA LIGAND BIND COMPLEXED WITH WAY-169916 HOMO SAPIENS PROTEIN-LIGAND COMPLEX DNA-BINDING LIPID-BINDING METAL-BINUCLEUS PHOSPHORYLATION RECEPTOR STEROID-BINDING TRANSCTRANSCRIPTION REGULATION ZINC-FINGER
Ref.: COUPLING OF RECEPTOR CONFORMATION AND LIGAND ORIENT DETERMINE GRADED ACTIVITY. NAT.CHEM.BIOL. V. 6 837 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 2QZO - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 2QZO - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 2QZO - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KN1; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 KN1 1 1
2 KN3 0.779412 0.87931
3 1GT 0.779412 0.962963
4 1GQ 0.676056 0.862069
5 1GR 0.666667 0.892857
6 KN0 0.64 0.961538
7 6WL 0.569444 0.851852
8 1GU 0.430233 0.962963
9 1GM 0.414634 0.925926
10 7EF 0.413793 0.87931
Similar Ligands (3D)
Ligand no: 1; Ligand: KN1; Similar ligands found: 89
No: Ligand Similarity coefficient
1 T02 0.9247
2 E2Q 0.9079
3 1GS 0.8918
4 2AN 0.8899
5 T06 0.8881
6 BJ4 0.8872
7 IDD 0.8866
8 VT3 0.8857
9 M3W 0.8854
10 1EL 0.8850
11 CDJ 0.8850
12 W8L 0.8849
13 GEN 0.8846
14 196 0.8844
15 E9L 0.8830
16 H2W 0.8824
17 JJ3 0.8818
18 8SK 0.8817
19 WST 0.8813
20 SGW 0.8792
21 5WW 0.8766
22 697 0.8761
23 3GX 0.8748
24 3UG 0.8731
25 DFL 0.8731
26 NYJ 0.8726
27 5NN 0.8723
28 3WK 0.8719
29 6BK 0.8715
30 9CE 0.8712
31 AGI 0.8710
32 SZ5 0.8710
33 1V1 0.8700
34 3F4 0.8697
35 I0G 0.8692
36 RGK 0.8686
37 20D 0.8683
38 BGC BGC 0.8680
39 CC6 0.8678
40 LU2 0.8672
41 5E2 0.8671
42 KMP 0.8670
43 O9Z 0.8669
44 QUE 0.8669
45 NKI 0.8660
46 A73 0.8659
47 3WL 0.8658
48 UAY 0.8658
49 ZJB 0.8654
50 Q0K 0.8649
51 17M 0.8647
52 97K 0.8645
53 MXM 0.8642
54 1TJ 0.8631
55 113 0.8630
56 188 0.8629
57 6JM 0.8624
58 MRI 0.8621
59 A63 0.8621
60 27F 0.8616
61 041 0.8615
62 3WN 0.8615
63 3WO 0.8615
64 08C 0.8611
65 OAL 0.8610
66 244 0.8607
67 ABL 0.8607
68 ALH 0.8600
69 7FC 0.8598
70 EQU 0.8597
71 L6Y 0.8595
72 D64 0.8592
73 E6Q 0.8588
74 AV6 0.8586
75 91F 0.8585
76 WG8 0.8583
77 LI7 0.8580
78 609 0.8578
79 ZAR 0.8578
80 WLH 0.8575
81 1V8 0.8570
82 1V4 0.8568
83 7LU 0.8560
84 5DN 0.8555
85 F40 0.8549
86 EST 0.8548
87 BGC GAL 0.8535
88 6VW 0.8527
89 AZN 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QZO; Ligand: KN1; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2qzo.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5HCV 60R 31.9066
2 5L7G 6QE 32.1705
3 3RY9 1CA 41.2
4 3RY9 1CA 41.2
5 2Q1H AS4 43.2
Pocket No.: 2; Query (leader) PDB : 2QZO; Ligand: KN1; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 2qzo.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3V49 PK0 31.0078
2 5HCV 60R 31.9066
3 5L7G 6QE 32.1705
4 4LSJ LSJ 40.6977
5 3RY9 1CA 41.2
6 3RY9 1CA 41.2
7 1SR7 MOF 43.0233
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