Receptor
PDB id Resolution Class Description Source Keywords
1YB1 1.95 Å EC: 1.1.1.62 CRYSTAL STRUCTURE OF HUMAN 17-BETA-HYDROXYSTEROID DEHYDROGEN XI HOMO SAPIENS SHORT CHAIN DEHYDROGENASE HYDROXYSTEROID DEHYDROGENASE HUMSTRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF HUMAN 17-BETA-HYDROXYSTEROID DEHYDROGENASE TYPE XI. TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:401;
A:402;
A:405;
B:403;
B:404;
B:406;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
GOL B:501;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:702;
A:703;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
AOI A:602;
B:601;
 Valid;
Valid;
 none;
none;
 submit data
290.44 C19 H30 O2 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YB1 1.95 Å EC: 1.1.1.62 CRYSTAL STRUCTURE OF HUMAN 17-BETA-HYDROXYSTEROID DEHYDROGEN XI HOMO SAPIENS SHORT CHAIN DEHYDROGENASE HYDROXYSTEROID DEHYDROGENASE HUMSTRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF HUMAN 17-BETA-HYDROXYSTEROID DEHYDROGENASE TYPE XI. TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1YB1 - AOI C19 H30 O2 C[C@]12CC[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1YB1 - AOI C19 H30 O2 C[C@]12CC[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1YB1 - AOI C19 H30 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AOI; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 AOX 1 1
2 AOI 1 1
3 5SD 0.565217 0.8125
4 ANO 0.565217 0.8125
5 AOM 0.514706 0.90625
6 AON 0.514706 0.90625
7 4OA 0.423529 0.861111
Similar Ligands (3D)
Ligand no: 1; Ligand: AOI; Similar ligands found: 83
No: Ligand Similarity coefficient
1 ASD 0.9896
2 TES 0.9887
3 DHT 0.9871
4 ANB 0.9839
5 AND 0.9816
6 FFA 0.9708
7 NQ8 0.9700
8 EQU 0.9652
9 6VW 0.9639
10 EST 0.9629
11 ESR 0.9576
12 J3Z 0.9513
13 R18 0.9414
14 PLO 0.9411
15 STR 0.9399
16 BDT 0.9378
17 17M 0.9361
18 ESZ 0.9287
19 CUE 0.9221
20 ECS 0.9209
21 NDR 0.9153
22 1CA 0.9106
23 ESL 0.9101
24 CI2 0.9044
25 NOG 0.9015
26 ADL 0.8957
27 ESM 0.8947
28 PIQ 0.8918
29 CX6 0.8902
30 C0R 0.8899
31 17H 0.8897
32 PDN 0.8894
33 XYP XYP 0.8885
34 GEN 0.8875
35 IXM 0.8864
36 39Z 0.8859
37 DX2 0.8854
38 0LA 0.8808
39 1V4 0.8801
40 6BK 0.8794
41 M3F 0.8793
42 AP6 0.8790
43 AS4 0.8782
44 79X 0.8780
45 0FR 0.8778
46 3WF 0.8770
47 HCY 0.8759
48 9CE 0.8757
49 E6Q 0.8742
50 18E 0.8730
51 WLH 0.8722
52 WV7 0.8718
53 SDN 0.8699
54 1DR 0.8693
55 XYS XYP 0.8693
56 WG8 0.8690
57 YZ9 0.8689
58 8SK 0.8677
59 ZK5 0.8674
60 2V4 0.8672
61 K7H 0.8666
62 0NJ 0.8657
63 RHN 0.8654
64 TUA 0.8649
65 6ZE 0.8648
66 1YL 0.8643
67 YE6 0.8637
68 3G6 0.8634
69 1FL 0.8632
70 BIH 0.8630
71 AQN 0.8628
72 P4L 0.8617
73 NRA 0.8614
74 NDD 0.8598
75 HNT 0.8567
76 H4B 0.8566
77 0J5 0.8545
78 1WO 0.8540
79 AZN 0.8535
80 IQZ 0.8533
81 LIG 0.8527
82 G2V 0.8521
83 40N 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YB1; Ligand: AOI; 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: 1yb1.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1YB1; Ligand: AOI; 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: 1yb1.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1YB1; Ligand: AOI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1yb1.bio2) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1YB1; Ligand: AOI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1yb1.bio2) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1YB1; Ligand: AOI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1yb1.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1YB1; Ligand: AOI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1yb1.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
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