Receptor
PDB id Resolution Class Description Source Keywords
3HB5 2 Å EC: 1.1.1.62 BINARY AND TERNARY CRYSTAL STRUCTURES OF A NOVEL INHIBITOR O HSD TYPE 1: A LEAD COMPOUND FOR BREAST CANCER THERAPY HOMO SAPIENS 17BETA-HSD1 CYTOPLASM LIPID SYNTHESIS NADP OXIDOREDUCTASPOLYMORPHISM STEROID BIOSYNTHESIS
Ref.: BINARY AND TERNARY CRYSTAL STRUCTURE ANALYSES OF A INHIBITOR WITH 17BETA-HSD TYPE 1: A LEAD COMPOUND F CANCER THERAPY. BIOCHEM.J. V. 424 357 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
E2B X:700;
Valid;
none;
Ki = 0.9 nM
405.529 C26 H31 N O3 C[C@]...
NAP X:360;
Valid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HB5 2 Å EC: 1.1.1.62 BINARY AND TERNARY CRYSTAL STRUCTURES OF A NOVEL INHIBITOR O HSD TYPE 1: A LEAD COMPOUND FOR BREAST CANCER THERAPY HOMO SAPIENS 17BETA-HSD1 CYTOPLASM LIPID SYNTHESIS NADP OXIDOREDUCTASPOLYMORPHISM STEROID BIOSYNTHESIS
Ref.: BINARY AND TERNARY CRYSTAL STRUCTURE ANALYSES OF A INHIBITOR WITH 17BETA-HSD TYPE 1: A LEAD COMPOUND F CANCER THERAPY. BIOCHEM.J. V. 424 357 2009
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6MNE Kd = 1.6 uM J3Z C18 H22 O2 C[C@]12CC[....
2 1JTV - TES C19 H28 O2 C[C@]12CC[....
3 6CGE - F0D C28 H34 Br N O2 C[C@]12CC[....
4 1QYX - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 1DHT - DHT C19 H30 O2 C[C@]12CCC....
6 3HB5 Ki = 0.9 nM E2B C26 H31 N O3 C[C@]12CC[....
7 3HB4 - E2B C26 H31 N O3 C[C@]12CC[....
8 1I5R Ki = 3 nM HYC C37 H51 N5 O7 C[C@]12CC[....
9 1IOL - EST C18 H24 O2 C[C@]12CC[....
10 1FDT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 6MNC - J3Z C18 H22 O2 C[C@]12CC[....
12 1QYW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 6CGC - F0A C27 H33 N O4 C[C@]12CC[....
14 3KLM - DHT C19 H30 O2 C[C@]12CCC....
15 1QYV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 1FDS - EST C18 H24 O2 C[C@]12CC[....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6MNE Kd = 1.6 uM J3Z C18 H22 O2 C[C@]12CC[....
2 1JTV - TES C19 H28 O2 C[C@]12CC[....
3 6CGE - F0D C28 H34 Br N O2 C[C@]12CC[....
4 1QYX - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 1DHT - DHT C19 H30 O2 C[C@]12CCC....
6 3HB5 Ki = 0.9 nM E2B C26 H31 N O3 C[C@]12CC[....
7 3HB4 - E2B C26 H31 N O3 C[C@]12CC[....
8 1I5R Ki = 3 nM HYC C37 H51 N5 O7 C[C@]12CC[....
9 1IOL - EST C18 H24 O2 C[C@]12CC[....
10 1FDT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 6MNC - J3Z C18 H22 O2 C[C@]12CC[....
12 1QYW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 6CGC - F0A C27 H33 N O4 C[C@]12CC[....
14 3KLM - DHT C19 H30 O2 C[C@]12CCC....
15 1QYV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 1FDS - EST C18 H24 O2 C[C@]12CC[....
17 1A27 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6MNE Kd = 1.6 uM J3Z C18 H22 O2 C[C@]12CC[....
2 1JTV - TES C19 H28 O2 C[C@]12CC[....
3 6CGE - F0D C28 H34 Br N O2 C[C@]12CC[....
4 1QYX - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 1DHT - DHT C19 H30 O2 C[C@]12CCC....
6 3HB5 Ki = 0.9 nM E2B C26 H31 N O3 C[C@]12CC[....
7 3HB4 - E2B C26 H31 N O3 C[C@]12CC[....
8 1I5R Ki = 3 nM HYC C37 H51 N5 O7 C[C@]12CC[....
9 1IOL - EST C18 H24 O2 C[C@]12CC[....
10 1FDT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 6MNC - J3Z C18 H22 O2 C[C@]12CC[....
12 1QYW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 6CGC - F0A C27 H33 N O4 C[C@]12CC[....
14 3KLM - DHT C19 H30 O2 C[C@]12CCC....
15 1QYV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 1FDS - EST C18 H24 O2 C[C@]12CC[....
17 1A27 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: E2B; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 E2B 1 1
2 F0D 0.747368 0.891304
3 6WM 0.715909 0.767442
4 F0A 0.71134 0.914894
5 7FQ 0.663043 0.73913
6 ESL 0.550562 0.680851
7 ESZ 0.538462 0.659574
8 EST 0.467391 0.688889
9 J3Z 0.446809 0.681818
10 HE7 0.435185 0.708333
11 6WW 0.428571 0.615385
12 6WV 0.415094 0.729167
Ligand no: 2; Ligand: NAP; Similar ligands found: 132
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 ADP MG 0.454545 0.944444
46 PAP 0.451613 0.931507
47 A2D 0.445378 0.945205
48 AN2 0.442623 0.932432
49 7L1 0.441558 0.777778
50 SAP 0.44 0.896104
51 ADP PO3 0.44 0.944444
52 AGS 0.44 0.896104
53 ATP MG 0.44 0.944444
54 M33 0.439024 0.906667
55 AR6 AR6 0.438849 0.945205
56 BA3 0.438017 0.945205
57 ADP BMA 0.43609 0.92
58 OAD 0.43609 0.92
59 DQV 0.435714 0.958904
60 HEJ 0.435484 0.945205
61 ATP 0.435484 0.945205
62 OOB 0.435115 0.958904
63 AP5 0.434426 0.945205
64 B4P 0.434426 0.945205
65 GAP 0.433071 0.92
66 0WD 0.432432 0.922078
67 2A5 0.432 0.87013
68 5FA 0.432 0.945205
69 AQP 0.432 0.945205
70 AT4 0.430894 0.907895
71 HQG 0.430769 0.932432
72 00A 0.428571 0.909091
73 DAL AMP 0.427481 0.932432
74 8LQ 0.427481 0.907895
75 CA0 0.427419 0.92
76 ADP ALF 0.426357 0.871795
77 ALF ADP 0.426357 0.871795
78 9X8 0.425373 0.871795
79 KG4 0.424 0.92
80 ACP 0.424 0.92
81 NAJ PZO 0.423841 0.897436
82 9SN 0.423358 0.897436
83 VO4 ADP 0.423077 0.932432
84 ADP VO4 0.423077 0.932432
85 WAQ 0.422222 0.884615
86 V3L 0.421875 0.945205
87 ACQ 0.421875 0.92
88 ADQ 0.421053 0.92
89 AR6 0.420635 0.918919
90 APR 0.420635 0.918919
91 ATP A 0.42029 0.958333
92 ATP A A A 0.42029 0.958333
93 CO7 0.419753 0.786517
94 3OD 0.419118 0.92
95 1ZZ 0.419118 0.841463
96 DLL 0.41791 0.958904
97 AD9 0.417323 0.92
98 NAX 0.416667 0.875
99 OVE 0.416667 0.857143
100 MYR AMP 0.416058 0.841463
101 AV2 0.415385 0.868421
102 A3P 0.414634 0.944444
103 NNR 0.414414 0.72973
104 OMR 0.413793 0.831325
105 6YZ 0.412214 0.92
106 ANP 0.410853 0.92
107 A1R 0.410448 0.860759
108 45A 0.409836 0.893333
109 ABM 0.409836 0.893333
110 A 0.408333 0.944444
111 AMP 0.408333 0.944444
112 SON 0.408 0.933333
113 5AL 0.407692 0.932432
114 PPS 0.407692 0.829268
115 8LE 0.407692 0.896104
116 NAI 0.406897 0.909091
117 7D3 0.406504 0.857143
118 ADX 0.404762 0.829268
119 ATF 0.40458 0.907895
120 3UK 0.404412 0.945946
121 AMP DBH 0.404255 0.894737
122 TYR AMP 0.404255 0.921053
123 139 0.402685 0.875
124 50T 0.401575 0.906667
125 SRP 0.401515 0.907895
126 8LH 0.401515 0.907895
127 A A 0.40146 0.972222
128 B5V 0.40146 0.933333
129 FA5 0.4 0.933333
130 B5M 0.4 0.921053
131 3AM 0.4 0.90411
132 A3R 0.4 0.860759
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HB5; Ligand: E2B; 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: 3hb5.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3HB5; Ligand: E2B; 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: 3hb5.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3HB5; Ligand: NAP; Similar sites found with APoc: 77
This union binding pocket(no: 3) in the query (biounit: 3hb5.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
1 5O98 NAP 24.2902
2 1NFQ NAI 28.4615
3 1NFQ NAI 28.4615
4 1NFQ NAI 28.4615
5 1NFQ NAI 28.4615
6 1AE1 NAP 30.0366
7 5THQ NDP 30.8824
8 5THQ NDP 30.8824
9 5THQ NDP 30.8824
10 5THQ NDP 30.8824
11 1H5Q NAP 33.2075
12 1H5Q NAP 33.2075
13 1H5Q NAP 33.2075
14 1H5Q NAP 33.2075
15 4FN4 NAD 33.4646
16 4FN4 NAD 33.4646
17 4FN4 NAD 33.4646
18 4FN4 NAD 33.4646
19 6OW4 NAD 33.6735
20 6OW4 NAD 33.6735
21 6OW4 NAD 33.6735
22 6OW4 NAD 33.6735
23 6OW4 NAD 33.6735
24 6OW4 NAD 33.6735
25 1ZEM NAD 33.9695
26 1ZEM NAD 33.9695
27 1ZEM NAD 33.9695
28 1ZEM NAD 33.9695
29 1ZEM NAD 33.9695
30 1ZEM NAD 33.9695
31 1ZEM NAD 33.9695
32 1ZEM NAD 33.9695
33 1ZEM NAD 33.9695
34 1ZEM NAD 33.9695
35 1ZEM NAD 33.9695
36 1ZEM NAD 33.9695
37 4RF2 NAP 34.5588
38 4RF2 NAP 34.5588
39 1E3W NAD 34.8659
40 1E3W NAD 34.8659
41 1E3W NAD 34.8659
42 1E3W NAD 34.8659
43 3SJU NDP 35.4839
44 3SJU NDP 35.4839
45 3A28 NAD 35.6589
46 3A28 NAD 35.6589
47 3A28 NAD 35.6589
48 3A28 NAD 35.6589
49 5OVK NDP 35.9375
50 6CI9 NAP 36.6795
51 6CI9 NAP 36.6795
52 6CI9 NAP 36.6795
53 6CI9 NAP 36.6795
54 1IY8 NAD 37.4532
55 1IY8 NAD 37.4532
56 1IY8 NAD 37.4532
57 1IY8 NAD 37.4532
58 2JAP NDP 37.6518
59 2JAP NDP 37.6518
60 2JAP NDP 37.6518
61 2JAP NDP 37.6518
62 1GEG NAD 38.6719
63 1GEG NAD 38.6719
64 1GEG NAD 38.6719
65 1GEG NAD 38.6719
66 4QED NAP 39.5161
67 4QED NAP 39.5161
68 4QED NAP 39.5161
69 4QED NAP 39.5161
70 4NBW NAD 40.4669
71 4NBW NAD 40.4669
72 4NBW NAD 40.4669
73 4NBW NAD 40.4669
74 5ITV NAI 43.9216
75 5ITV NAI 43.9216
76 5ITV NAI 43.9216
77 5ITV NAI 43.9216
Pocket No.: 4; Query (leader) PDB : 3HB5; Ligand: NAP; 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: 3hb5.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
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