Receptor
PDB id Resolution Class Description Source Keywords
1LHO 2 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF THE N-TERMINAL LG-DOMAIN OF SHBG IN COM 5ALPHA-ANDROSTANE-3BETA,17BETA-DIOL HOMO SAPIENS SHBG 17B-DHA TRANSPORT PROTEIN
Ref.: STEROID LIGANDS BIND HUMAN SEX HORMONE-BINDING GLOB SPECIFIC ORIENTATIONS AND PRODUCE DISTINCT CHANGES PROTEIN CONFORMATION J.BIOL.CHEM. V. 277 32086 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AOM A:301;
 Valid;
 none;
 submit data
292.456 C19 H32 O2 C[C@]...
CA A:401;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
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: AOM; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 AOM 1 1
2 AON 1 1
3 DHT 0.530303 0.935484
4 BDT 0.530303 0.935484
5 4OA 0.52 0.833333
6 AOX 0.514706 0.90625
7 AOI 0.514706 0.90625
8 DXC 0.404762 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: AOM; Similar ligands found: 142
No: Ligand Similarity coefficient
1 ASD 0.9975
2 5SD 0.9948
3 TES 0.9948
4 AND 0.9911
5 ANB 0.9798
6 ESR 0.9759
7 EST 0.9751
8 NQ8 0.9738
9 6VW 0.9712
10 EQU 0.9661
11 J3Z 0.9615
12 FFA 0.9566
13 STR 0.9540
14 ESZ 0.9536
15 PLO 0.9527
16 ESL 0.9524
17 R18 0.9511
18 ECS 0.9510
19 ANO 0.9489
20 17M 0.9479
21 CUE 0.9348
22 NDR 0.9234
23 1CA 0.9180
24 ESM 0.9115
25 3WF 0.9084
26 17H 0.9041
27 397 0.9017
28 7G0 0.9003
29 CX6 0.8990
30 C0R 0.8988
31 NOG 0.8987
32 801 0.8974
33 789 0.8972
34 GEN 0.8954
35 IXM 0.8945
36 EES 0.8944
37 272 0.8936
38 1DR 0.8931
39 PIQ 0.8927
40 PDN 0.8911
41 AS4 0.8906
42 DX2 0.8896
43 18E 0.8871
44 39Z 0.8865
45 M3F 0.8864
46 120 0.8857
47 X2M 0.8839
48 PRL 0.8838
49 47X 0.8835
50 AP6 0.8833
51 1V4 0.8821
52 EED 0.8821
53 XYP XYP 0.8819
54 40N 0.8819
55 6BK 0.8818
56 5XL 0.8818
57 1V3 0.8809
58 OLU 0.8806
59 0NJ 0.8802
60 1V1 0.8796
61 A73 0.8795
62 BMZ 0.8793
63 DFL 0.8789
64 SDN 0.8789
65 8SK 0.8780
66 1V8 0.8780
67 9CE 0.8775
68 20D 0.8767
69 HH6 0.8764
70 RHN 0.8763
71 0FR 0.8759
72 E6Q 0.8755
73 YZ9 0.8753
74 0UL 0.8753
75 MBT 0.8751
76 1FL 0.8751
77 HCY 0.8745
78 ZTW 0.8745
79 124 0.8745
80 WLH 0.8741
81 CR4 0.8740
82 79X 0.8738
83 Q0K 0.8735
84 4CN 0.8733
85 6ZE 0.8732
86 3WL 0.8732
87 1YL 0.8728
88 25F 0.8728
89 DX7 0.8726
90 7FZ 0.8725
91 5OR 0.8720
92 3G6 0.8715
93 7G2 0.8711
94 6QT 0.8710
95 RSV 0.8699
96 ADL 0.8699
97 2WU 0.8699
98 XYS XYS 0.8694
99 CMP 0.8691
100 F40 0.8688
101 1HP 0.8683
102 AQN 0.8682
103 XYS XYP 0.8681
104 NDD 0.8675
105 ZK5 0.8673
106 WG8 0.8672
107 135 0.8664
108 K7H 0.8664
109 VUP 0.8661
110 QS4 0.8651
111 DX8 0.8646
112 0DF 0.8642
113 G2V 0.8637
114 4NR 0.8634
115 3F4 0.8631
116 2QU 0.8629
117 NRA 0.8628
118 5VU 0.8623
119 S98 0.8621
120 SZ5 0.8616
121 IQZ 0.8615
122 DY9 0.8612
123 AZN 0.8603
124 OTA 0.8602
125 C4E 0.8601
126 6JM 0.8599
127 SAU 0.8597
128 JF8 0.8592
129 Z21 0.8585
130 122 0.8574
131 IQW 0.8572
132 H4B 0.8572
133 WV7 0.8570
134 LUM 0.8570
135 II4 0.8570
136 E9L 0.8569
137 FT2 0.8569
138 HNT 0.8558
139 6DQ 0.8558
140 NIF 0.8550
141 LFN 0.8530
142 CDJ 0.8522
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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