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;
submit data
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 257 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 222 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 185 families.
1 2QZO - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QZO; Ligand: KN1; Similar sites found: 140
This union binding pocket(no: 1) in the query (biounit: 2qzo.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QY8 RDI 0.0019 0.41307 None
2 2F2G HMH 0.01633 0.41177 None
3 4URN NOV 0.0194 0.40619 None
4 2GFD RDA 0.007788 0.4051 None
5 4RJD TFP 0.0252 0.40036 None
6 2Q4X HMH 0.02547 0.40014 None
7 1BGQ RDC 0.005606 0.416 0.888889
8 3L1N PLM 0.02082 0.40462 1.54639
9 5DEY 59T 0.00517 0.44126 1.55039
10 3V1S 0LH 0.01352 0.41961 1.55039
11 3WCA FPS 0.005706 0.41565 1.55039
12 5CSD ACD 0.01138 0.41512 1.88679
13 1VPD TLA 0.02363 0.40613 1.93798
14 3WBG 2AN 0.004369 0.41643 1.96078
15 5HZ9 5M8 0.006226 0.40234 2.22222
16 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.005273 0.45303 2.32558
17 1J78 OLA 0.004998 0.42792 2.32558
18 4WX0 HXD 0.005415 0.41224 2.32558
19 1GVE CIT 0.01674 0.41199 2.32558
20 5D59 78M 0.0189 0.40847 2.32558
21 4LH7 NMN 0.02584 0.40184 2.32558
22 4V3I ASP LEU THR ARG PRO 0.01165 0.42428 2.33463
23 1RL4 BL5 0.01311 0.41449 2.65957
24 4M73 SAH 0.019 0.40272 2.71318
25 1ECM TSA 0.005345 0.42973 2.75229
26 4DOL PLM 0.005994 0.40656 2.76498
27 2BP1 FLC 0.008046 0.4383 3.10078
28 5LX9 OLB 0.005065 0.41751 3.10078
29 2YLD CMO 0.007269 0.42915 3.14961
30 2OCI TYC 0.0195 0.40779 3.14961
31 4WQ2 3SU 0.005468 0.40006 3.46821
32 2Q8H TF4 0.005689 0.43569 3.48837
33 4MRP GSH 0.02619 0.4181 3.48837
34 4LZJ 22H 0.006115 0.41131 3.48837
35 3AQT RCO 0.005965 0.4361 3.67347
36 4OB1 BUB 0.01546 0.4126 3.87597
37 3LE7 ADE 0.02719 0.40275 3.87597
38 3GUZ PAF 0.01454 0.41807 3.97727
39 4P3H 25G 0.002576 0.41882 4.14508
40 4RW3 SHV 0.01611 0.43244 4.26357
41 4RW3 DKA 0.008296 0.42828 4.26357
42 3EE4 MYR 0.002741 0.42153 4.26357
43 4RW3 TDA 0.02215 0.41517 4.26357
44 1QVJ RP5 0.01977 0.40609 4.26357
45 2OHV NHL 0.02081 0.40039 4.26357
46 3B6C SDN 0.01916 0.40647 4.2735
47 1NF8 BOG 0.00346 0.4545 4.34783
48 1YC4 43P 0.0003482 0.42745 4.65116
49 1XX4 BAM 0.01078 0.42079 4.65116
50 4F4P 0SB 0.01997 0.41655 4.65116
51 2C91 TLA 0.03715 0.40088 4.65116
52 3G4Q MCH 0.001923 0.44151 4.79452
53 4OKD GLC GLC GLC 0.008814 0.43174 5.03876
54 3LXI CAM 0.008333 0.4263 5.03876
55 1OLM VTQ 0.008239 0.40708 5.03876
56 3G5D 1N1 0.03487 0.40264 5.03876
57 4B7P 9UN 0.006287 0.43293 5.21739
58 2CB8 MYA 0.01615 0.41449 5.74713
59 2JHP GUN 0.01221 0.40654 5.81395
60 1OPK MYR 0.006233 0.40582 5.81395
61 1A05 IPM 0.008234 0.42582 6.58915
62 5ECP ATP 0.02328 0.40149 6.58915
63 2HHP FLC 0.00007678 0.56707 6.97674
64 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.02764 0.41403 7.07071
65 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.01438 0.41133 7.07071
66 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.01303 0.40475 7.07071
67 1TV5 N8E 0.001222 0.48097 7.36434
68 1MLD CIT 0.02316 0.40224 7.36434
69 3QCQ 3Q0 0.02764 0.42196 7.75194
70 4R38 RBF 0.004766 0.40154 7.85714
71 5OCA 9QZ 0.003894 0.46149 7.93651
72 4IGH 1EA 0.03647 0.40801 8.13953
73 4IGH FMN 0.03647 0.40801 8.13953
74 4IGH ORO 0.03647 0.40801 8.13953
75 3FUR Z12 0.00006184 0.52793 8.52713
76 3G9E RO7 0.000168 0.49355 8.52713
77 5UC9 MYR 0.01109 0.41401 8.84956
78 1XVB 3BR 0.005448 0.42463 9.41177
79 5LWY OLB 0.001679 0.40744 10.2804
80 4X6F 3XU 0.02199 0.40172 10.8527
81 5L2J 6UL 0.04988 0.40061 11.2245
82 5IR4 ZPE 0.01295 0.41536 11.2403
83 3BZF VAL MET ALA PRO ARG ALA LEU LEU LEU 0.01746 0.40123 11.3402
84 1M13 HYF 0.0003862 0.47416 11.6279
85 1PU7 39A 0.01785 0.41543 12.844
86 3TDC 0EU 0.002383 0.5005 13.5659
87 3JZB 4HY 0.0003704 0.4074 19.7674
88 3W54 RNB 0.005929 0.40677 20.5426
89 4WT2 3UD 0.002749 0.43131 20.9524
90 5APK 76E 0.00007948 0.50024 21.7054
91 1N46 PFA 0.001039 0.44704 21.7054
92 2XCM ADP 0.007539 0.40956 22.973
93 5IXK 6EW 0.001912 0.41938 24.5614
94 4ZOM 4Q3 0.001018 0.42751 24.8889
95 3V49 PK0 0.000000002893 0.69058 31.0078
96 2AX9 BHM 0.0000000009293 0.49759 31.25
97 5HCV 60R 0.0000000003801 0.69455 31.9066
98 5L7G 6QE 0.00000000001818 0.78061 32.1705
99 4UDB CV7 0.00000000008952 0.65816 32.1705
100 2A3I C0R 0.0000000007136 0.70757 32.4111
101 5TWO 7MV 0.0001182 0.47862 33.3333
102 4S15 4D8 0.003476 0.40279 33.5938
103 4DK7 0KS 0.0001499 0.47186 36.0324
104 3KFC 61X 0.00004571 0.42108 36.3636
105 3L0E G58 0.0001457 0.4867 37.5494
106 3KMZ EQO 0.00003573 0.44693 37.9845
107 1Q3A NGH 0.013 0.40239 38.4615
108 4Q0A 4OA 0.0004136 0.45293 38.7597
109 4P6X HCY 0.00000004886 0.62474 39.6078
110 5K13 6Q7 0.00002591 0.50949 39.8374
111 1NHZ 486 0.0000005475 0.58496 40.3101
112 5G5W R8C 0.0000002049 0.52429 40.3101
113 1M2Z DEX 0.00000005177 0.60716 40.4669
114 1M2Z BOG 0.002697 0.46593 40.4669
115 4LSJ LSJ 0.000000008965 0.65982 40.6977
116 3BQD DAY 0.0000003295 0.59183 40.7843
117 3DCT 064 0.00006214 0.45016 40.8511
118 4P6W MOF 0.0000001157 0.56817 40.873
119 3RY9 1CA 0.00000000009396 0.74892 41.2
120 2R40 EPH 0.000002608 0.47186 41.4729
121 2R40 20E 0.0004415 0.42432 41.4729
122 5ICK FEZ 0.0002913 0.45947 41.9214
123 3RUU 37G 0.00005072 0.43692 41.9214
124 5GIC DLC 0.001781 0.44124 42.8
125 3H0A 9RA 0.0000000875 0.61063 42.9825
126 3H0A D30 0.01054 0.40373 42.9825
127 1SR7 MOF 0.000000008634 0.68501 43.0233
128 4OAR 2S0 0.0000001662 0.58634 43.0233
129 2Q1H AS4 0.0000000001201 0.73347 43.2
130 4E2J MOF 0.000000008815 0.61045 43.2
131 3GN8 DEX 0.00000001494 0.62889 43.3735
132 5UFS 1TA 0.000000003578 0.62581 43.5484
133 5NTW 98N 0.0003563 0.47423 45
134 3KDU NKS 0.0003639 0.49359 46.1538
135 3SP6 IL2 0.0003388 0.45665 46.1538
136 3FEI CTM 0.001256 0.43997 46.1538
137 3VRV YSD 0.000144 0.51273 46.5116
138 2O4J VD4 0.0003482 0.41344 46.5116
139 3FAL REA 0.000001076 0.58612 47.5207
140 3FAL LO2 0.00002774 0.4357 47.5207
Pocket No.: 2; Query (leader) PDB : 2QZO; Ligand: KN1; 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: 2qzo.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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