Receptor
PDB id Resolution Class Description Source Keywords
1lhw 1.75 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF THE N-TERMINAL LG-DOMAIN OF SHBG IN COM 2-METHOXYESTRADIOL HOMO SAPIENS SHBG 2-METHOXYESTRADIOL TRANSPORT PROTEIN
Ref.: CRYSTAL STRUCTURE OF HUMAN SEX HORMONE-BINDING GLOB COMPLEX WITH 2-METHOXYESTRADIOL REVEALS THE MOLECUL FOR HIGH AFFINITY INTERACTIONS WITH C-2 DERIVATIVES ESTRADIOL. J.BIOL.CHEM. V. 277 45219 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:401;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
ESM A:301;
 Valid;
 none;
 Kd = 6.9 nM
302.408 C19 H26 O3 C[C@]...
IPA A:501;
 Invalid;
 none;
 submit data
60.095 C3 H8 O CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KDK 1.7 Å NON-ENZYME: TRANSPORT THE STRUCTURE OF THE N-TERMINAL LG DOMAIN OF SHBG IN CRYSTALS SOAKED WITH EDTA HOMO SAPIENS SHBG DHT TRANSPORT PROTEIN
Ref.: RESOLUTION OF A DISORDERED REGION AT THE ENTRANCE OF THE HUMAN SEX HORMONE-BINDING GLOBULIN STEROID-BINDING SITE. J.MOL.BIOL. V. 318 621 2002
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 1D2S - DHT C19 H30 O2 C[C@]12CCC....
2 1KDM - DHT C19 H30 O2 C[C@]12CCC....
3 1KDK Kd = 0.9 nM DHT C19 H30 O2 C[C@]12CCC....
4 1LHV - NOG C21 H28 O2 CC[C@]12CC....
5 1LHN - AON C19 H32 O2 C[C@]12CC[....
6 1LHU - EST C18 H24 O2 C[C@]12CC[....
7 6PYB ic50 = 4200 nM P5G C20 H24 O5 COc1cc(ccc....
8 1LHW Kd = 6.9 nM ESM C19 H26 O3 C[C@]12CC[....
9 1LHO - AOM C19 H32 O2 C[C@]12CC[....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 1D2S - DHT C19 H30 O2 C[C@]12CCC....
2 1KDM - DHT C19 H30 O2 C[C@]12CCC....
3 1KDK Kd = 0.9 nM DHT C19 H30 O2 C[C@]12CCC....
4 1LHV - NOG C21 H28 O2 CC[C@]12CC....
5 1LHN - AON C19 H32 O2 C[C@]12CC[....
6 1LHU - EST C18 H24 O2 C[C@]12CC[....
7 6PYB ic50 = 4200 nM P5G C20 H24 O5 COc1cc(ccc....
8 1LHW Kd = 6.9 nM ESM C19 H26 O3 C[C@]12CC[....
9 1LHO - AOM C19 H32 O2 C[C@]12CC[....
10 6PYF - EST C18 H24 O2 C[C@]12CC[....
11 6PYA ic50 = 150 nM P57 C18 H15 N3 c1ccc(cc1)....
12 1F5F - DHT C19 H30 O2 C[C@]12CCC....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 1D2S - DHT C19 H30 O2 C[C@]12CCC....
2 1KDM - DHT C19 H30 O2 C[C@]12CCC....
3 1KDK Kd = 0.9 nM DHT C19 H30 O2 C[C@]12CCC....
4 1LHV - NOG C21 H28 O2 CC[C@]12CC....
5 1LHN - AON C19 H32 O2 C[C@]12CC[....
6 1LHU - EST C18 H24 O2 C[C@]12CC[....
7 6PYB ic50 = 4200 nM P5G C20 H24 O5 COc1cc(ccc....
8 1LHW Kd = 6.9 nM ESM C19 H26 O3 C[C@]12CC[....
9 1LHO - AOM C19 H32 O2 C[C@]12CC[....
10 6PYF - EST C18 H24 O2 C[C@]12CC[....
11 6PYA ic50 = 150 nM P57 C18 H15 N3 c1ccc(cc1)....
12 1F5F - DHT C19 H30 O2 C[C@]12CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ESM; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 ESM 1 1
2 ECS 0.701493 0.897436
3 WZA 0.675676 0.603175
4 EST 0.597222 0.868421
5 F0A 0.489796 0.734694
Similar Ligands (3D)
Ligand no: 1; Ligand: ESM; Similar ligands found: 121
No: Ligand Similarity coefficient
1 EQU 0.9426
2 J3Z 0.9424
3 6VW 0.9383
4 ESL 0.9366
5 ESZ 0.9308
6 17M 0.9285
7 DHT 0.9237
8 ESR 0.9197
9 QUE 0.9177
10 CUE 0.9158
11 79X 0.9145
12 BRY 0.9143
13 FSE 0.9136
14 AOM 0.9115
15 3WF 0.8997
16 39Z 0.8988
17 AOX 0.8983
18 LU2 0.8981
19 40N 0.8970
20 IXM 0.8953
21 AOI 0.8947
22 MYC 0.8945
23 AGI 0.8940
24 Q7U 0.8935
25 3WL 0.8925
26 5SD 0.8923
27 R18 0.8917
28 6JO 0.8902
29 801 0.8896
30 36K 0.8885
31 TES 0.8872
32 WZC 0.8868
33 KMP 0.8864
34 HWB 0.8830
35 AO 0.8830
36 LIG 0.8828
37 NAR 0.8820
38 MBT 0.8813
39 6BK 0.8812
40 7FZ 0.8811
41 ASD 0.8800
42 802 0.8794
43 245 0.8794
44 LI7 0.8791
45 1V8 0.8787
46 1EL 0.8787
47 AZN 0.8787
48 20D 0.8780
49 1V4 0.8770
50 DEH 0.8768
51 INR 0.8766
52 AND 0.8763
53 QS4 0.8763
54 5XL 0.8759
55 RHN 0.8753
56 6JM 0.8739
57 18E 0.8733
58 RF2 0.8732
59 AP6 0.8730
60 DX2 0.8729
61 XYP XYP 0.8729
62 6ZE 0.8725
63 IQZ 0.8724
64 CR4 0.8717
65 XYS XYS 0.8712
66 DDC 0.8711
67 DQH 0.8710
68 CWE 0.8706
69 SAU 0.8704
70 CMP 0.8698
71 SDN 0.8692
72 1V3 0.8691
73 1YL 0.8691
74 A05 0.8690
75 CC6 0.8689
76 120 0.8686
77 SU9 0.8684
78 57D 0.8679
79 NOM 0.8678
80 7G0 0.8677
81 AQN 0.8667
82 6QT 0.8666
83 123 0.8663
84 3XL 0.8661
85 MR5 0.8653
86 NKH 0.8649
87 8SK 0.8648
88 MRI 0.8648
89 FXE 0.8646
90 MYU 0.8645
91 2V4 0.8639
92 BJ4 0.8636
93 68C 0.8634
94 CX6 0.8633
95 2QV 0.8633
96 7LU 0.8631
97 6FX 0.8631
98 BMZ 0.8622
99 3Q0 0.8621
100 0MB 0.8620
101 4CN 0.8612
102 XZ1 0.8611
103 MR4 0.8611
104 TVC 0.8609
105 STR 0.8607
106 NRA 0.8603
107 2QU 0.8601
108 1R5 0.8594
109 9CE 0.8593
110 NQ8 0.8590
111 S0J 0.8590
112 5Z5 0.8587
113 AON 0.8583
114 CDJ 0.8578
115 VUP 0.8574
116 OUA 0.8573
117 BHF 0.8571
118 IRH 0.8567
119 97K 0.8528
120 NKI 0.8524
121 5ER 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KDK; Ligand: DHT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1kdk.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1KDK; Ligand: DHT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1kdk.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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