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Receptor
PDB id Resolution Class Description Source Keywords
1HDC 2.2 Å EC: 1.1.1.53 MECHANISM OF INHIBITION OF 3ALPHA,20BETA-HYDROXYSTEROID DEHY BY A LICORICE-DERIVED STEROIDAL INHIBITOR STREPTOMYCES EXFOLIATUS OXIDOREDUCTASE
Ref.: MECHANISM OF INHIBITION OF 3 ALPHA, 20 BETA-HYDROXY DEHYDROGENASE BY A LICORICE-DERIVED STEROIDAL INHIB STRUCTURE V. 2 973 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CBO A:301;
B:301;
C:301;
D:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 1 uM
570.757 C34 H50 O7 CC1([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1HDC 2.2 Å EC: 1.1.1.53 MECHANISM OF INHIBITION OF 3ALPHA,20BETA-HYDROXYSTEROID DEHY BY A LICORICE-DERIVED STEROIDAL INHIBITOR STREPTOMYCES EXFOLIATUS OXIDOREDUCTASE
Ref.: MECHANISM OF INHIBITION OF 3 ALPHA, 20 BETA-HYDROXY DEHYDROGENASE BY A LICORICE-DERIVED STEROIDAL INHIB STRUCTURE V. 2 973 1994
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1HDC Ki = 1 uM CBO C34 H50 O7 CC1([C@@H]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1HDC Ki = 1 uM CBO C34 H50 O7 CC1([C@@H]....
50% Homology Family (77)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1E6W - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1E3S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 3A28 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 3SJU - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1X7H - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1W4Z - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 2RHR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 3RI3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 2RHC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1Q7B Kd = 3.5 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 1Q7C - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
12 1GEG - GLC C6 H12 O6 C([C@@H]1[....
13 4N5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 4QEC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 4QED - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 3AY6 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 3AUU - BGC C6 H12 O6 C([C@@H]1[....
18 3AUT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
19 4AG3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
20 4BO2 ic50 = 0.05 uM 36K C17 H18 N4 O2 CCn1c2cccc....
21 4BNX ic50 = 0.02 uM O74 C20 H14 Cl N3 O c1ccc2c(c1....
22 4BNU ic50 = 0.02 uM 9KQ C16 H11 N5 c1ccc(cc1)....
23 4BO3 ic50 = 0.3 uM U98 C12 H10 F3 N3 O2 S c1cc(cc(c1....
24 4BNZ ic50 = 0.26 uM 8M5 C16 H14 N2 O Cn1cc(c2c1....
25 4NBT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 1IPF - TNE C8 H13 N O CN1[C@H]2C....
27 5OVK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
28 1NFQ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
29 6CI9 - F3V C3 H7 N O CC(=O)CN
30 2ZTU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 2ZTM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 1X1T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 5O72 Ki = 23 nM 9MH C18 H14 F N3 O3 c1cc(cc2c1....
34 5HS6 - J3Z C18 H22 O2 C[C@]12CC[....
35 5L7W Ki = 11 nM 6QU C18 H11 F2 N O4 c1cc(c(c(c....
36 5O6O Ki = 58 nM 9MB C17 H11 F2 N O3 c1cc(c(c(c....
37 5ICM - GLC C6 H12 O6 C([C@@H]1[....
38 5O7C Ki = 9 nM 9N2 C17 H9 F N2 O2 c1cc(cc2c1....
39 5JS6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 5JSF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 4JP3 - CIT C6 H8 O7 C(C(=O)O)C....
42 4NBW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
43 2Q2Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
44 1DOH Ki = 2.4 nM NID C9 H5 N O3 c1cc2c(c(c....
45 4ITU - 1HS C5 H12 O4 S2 C[C@@H](CS....
46 4RF2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 1GCO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
48 1G6K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
49 1GEE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 5EPO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
51 4URE - 1PS C8 H11 N O3 S c1cc[n+](c....
52 4URF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
53 4OSO - 2V4 C19 H14 O6 C[C@]1(Cc2....
54 5OJI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
55 4FN4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 5WUW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
57 2EWM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
58 2B4Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
59 6F9Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 3AI2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 1IY8 Ki = 23.8 mM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
62 4CR7 - MAN C6 H12 O6 C([C@@H]1[....
63 5ITV - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
64 1FMC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
65 1AHH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 5B4V - DXX C4 H6 O4 CC(C(=O)O)....
67 5B4U - MLA C3 H4 O4 C(C(=O)O)C....
68 5FF9 ic50 = 5230 uM AEF C8 H11 N O c1cc(ccc1C....
69 5FFF ic50 = 425 uM 5XC C8 H6 O3 c1cc2c(cc1....
70 5THQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
71 1AE1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
72 1PR9 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
73 1WNT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
74 2BGM - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
75 2GDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
76 1HDC Ki = 1 uM CBO C34 H50 O7 CC1([C@@H]....
77 3QWI ic50 = 2.8 uM CUE C15 H8 O5 c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CBO; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CBO 1 1
2 CBW 0.65625 0.928571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1HDC; Ligand: CBO; Similar sites found with APoc: 141
This union binding pocket(no: 1) in the query (biounit: 1hdc.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1G5N UAP SGN IDS SGN 1.5748
2 5MLR GRQ 2.3622
3 5K4W THR 2.75591
4 2C29 NAP 3.14961
5 2C29 DQH 3.14961
6 5L4L 7OX 3.14961
7 4IA6 EIC 3.14961
8 1SB8 UD2 3.54331
9 3WMX NAD 3.54331
10 4URG C2E 3.59281
11 2C5A GDC 3.93701
12 2C5A NAD 3.93701
13 1V35 NAI 4.33071
14 1GY8 NAD 4.33071
15 4UBS DIF 4.72441
16 2AJH MET 5.61225
17 4R1S NAP 5.90551
18 2CIX CEJ 6.29921
19 5OOH NAP 6.69291
20 5OOH 9ZZ 6.69291
21 5BJX UDP 6.69291
22 5U83 ZN8 7.07547
23 6MPT C30 7.08661
24 4G5H UD7 7.48031
25 4G5H NAP 7.48031
26 5F5N NAD 7.48031
27 5HV7 RBL 8.26772
28 5ZEC NAP 8.66142
29 3TTM PUT 9.05512
30 4U7W NDP 9.05512
31 2GN4 UD1 9.84252
32 2GN4 NDP 9.84252
33 5Z75 NAD 10.2362
34 5Y1G AKB 11.0236
35 2HZL PYR 11.811
36 3A4V PYR 11.811
37 3A4V NAD 11.811
38 4ZRN UPG 12.9921
39 1Y1P NMN AMP PO4 13.3858
40 1A99 PUT 14.5669
41 1EQ2 NAP 15.3543
42 2X6T NAP 15.748
43 5XWV 8H6 18.3468
44 5XWV NDP 18.3468
45 4PVD NDP 18.8976
46 2DKN NAI 20.4724
47 1R6D DAU 22.4409
48 1R6D NAD 22.4409
49 1UDB NAD 22.4409
50 1UDB UFG 22.4409
51 3HB5 NAP 23.2283
52 3HB5 E2B 23.2283
53 1EK6 NAI 30.315
54 1EK6 UPG 30.315
55 1OAA OAA 31.1024
56 4IXW IXW 32.2835
57 2BD0 NAP 33.4646
58 3H4V NAP 33.8583
59 3H4V DVP 33.8583
60 4K26 SFF 33.8583
61 4K26 NDP 33.8583
62 3CH6 311 34.252
63 3CH6 NAP 34.252
64 3VZS NAP 34.6457
65 3VZS CAA 34.6457
66 3RJ5 NAD 35.4331
67 2JAH NDP 36.0324
68 2JAP NDP 36.8421
69 1XSE NDP 37.0079
70 4YAG NAI 37.0079
71 1JA9 PYQ 39.4161
72 1JA9 NDP 39.4161
73 4OHU 2TK 40.9449
74 4OHU NAD 40.9449
75 4ZU3 4SD 40.9692
76 4O0L NDP 41.0909
77 3OJF IMJ 41.3386
78 3OIG IMJ 41.7323
79 3TN7 NJP 41.7323
80 3ICC NAP 42.5197
81 1XG5 NAP 42.5197
82 1QG6 TCL 42.9134
83 1QG6 NAD 42.9134
84 2VZ0 D64 43.7008
85 2VZ0 NAP 43.7008
86 5JCJ 6JM 43.7008
87 5JDI 6JO 43.7008
88 5JDC 6JP 43.7008
89 3BMN NAP 43.7008
90 3JQ7 NAP 43.7008
91 4CM9 YGL 43.7008
92 4CM4 NAP 43.7008
93 5JDC NAP 43.7008
94 5K6A NAP 43.7008
95 4CM8 NAP 43.7008
96 4CLO NAP 43.7008
97 3JQA NAP 43.7008
98 3JQF NAP 43.7008
99 5JCJ NAP 43.7008
100 5K6A 6QT 43.7008
101 5JDI NAP 43.7008
102 3JQ8 NAP 43.7008
103 2AE2 NAP 44.0945
104 2AE2 PTO 44.0945
105 5I7S E9P 44.0945
106 5I7S NAD 44.0945
107 3GEG NAD 44.1296
108 3ZV6 4HB 44.4882
109 3ZV6 NAD 44.4882
110 1MXH DHF 44.4882
111 1MXH NAP 44.4882
112 5G4L NDP 44.4882
113 4OSP 2V4 44.8819
114 4ZA2 NAD 45.0593
115 1H5Q NAP 45.2756
116 5GWT SIN 45.6693
117 5GWT NAD 45.6693
118 5OVL NAP 45.6693
119 3AI3 SOL 46.063
120 2ZAT NAP 46.063
121 3AFN NAP 46.124
122 5FEU NAP 46.4567
123 1G0N PHH 46.8504
124 1G0N NDP 46.8504
125 3V1U HXC 46.8504
126 2RH4 EMO 47.2441
127 1XHL NDP 47.2441
128 2AG5 NAD 47.561
129 4KWI 1TJ 48.0315
130 4KWI NAP 48.0315
131 4D42 NAP 48.0315
132 4D42 W0I 48.0315
133 4CQM NAP 48.0315
134 2Q2V NAD 48.0315
135 3D3W NAP 48.3607
136 4FC7 COA 48.4252
137 4FC7 NAP 48.4252
138 5Z2L NDP 48.9796
139 5EJ2 NAD 49.2126
140 5YSS NAD 49.2126
141 3NUG NAD 49.3927
142 5T2U NAP 50
Pocket No.: 2; Query (leader) PDB : 1HDC; Ligand: CBO; Similar sites found with APoc: 34
This union binding pocket(no: 2) in the query (biounit: 1hdc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 5XVG 8FX 3.14961
3 2CYB TYR 3.14961
4 6CUZ FEV 3.14961
5 3NW7 LGV 3.14961
6 5TWB FAD 3.19767
7 4BUY F37 3.33333
8 3WMX THR 3.54331
9 1J0D 5PA 4.72441
10 2HPL ASP ASP LEU TYR GLY 5
11 4A6F SEP 5.83333
12 3GN8 DEX 6.4257
13 5BJX NAD 6.69291
14 6AYU MLI 7.87402
15 2QE4 JJ3 8.46774
16 1M2Z DEX 11.811
17 3BQD DAY 11.811
18 4P6X HCY 11.811
19 5G5W R8C 12.2047
20 2QES ADE 13.3858
21 4HXY ACA 13.9269
22 5L4S 6KX 17.3228
23 5L4S NAP 17.3228
24 5GT9 NAP 18.2509
25 5ECP ATP 22.8346
26 5ECP JAA 22.8346
27 5ECP MET 22.8346
28 4J7U NAP 33.4646
29 4J7U YTZ 33.4646
30 2PD4 DCN 40.5512
31 2PD4 NAD 40.5512
32 4OSP NAP 44.8819
33 1XHL TNE 47.2441
34 1XKQ NDP 48.0315
Pocket No.: 3; Query (leader) PDB : 1HDC; Ligand: CBO; Similar sites found with APoc: 76
This union binding pocket(no: 3) in the query (biounit: 1hdc.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 6CS9 PIO None
2 3AJ6 NGA 1.5748
3 1N7G GDR 1.9685
4 1N7G NDP 1.9685
5 5IN4 6CK 1.9685
6 5IN4 GDP 1.9685
7 5IN4 NAP 1.9685
8 1GPM AMP 2.3622
9 5MLR NAP 2.3622
10 5K4W NAI 2.75591
11 5DF1 NAP 2.75591
12 5DF1 58X 2.75591
13 1RPN NDP 3.14961
14 1D8C GLV 3.14961
15 1I2B UPG 3.54331
16 1I2B NAD 3.54331
17 1I2B USQ 3.54331
18 1SB8 NAD 3.54331
19 1Q8A HCS 3.54331
20 1OC2 TDX 4.33071
21 1OC2 NAD 4.33071
22 1RKX NAD 4.33071
23 1VL0 NAI 4.33071
24 4TQG NDP 4.72441
25 2FR1 NDP 4.72441
26 2BKA NDP 4.95868
27 1E7S NAP 5.90551
28 4TVD BGC 6.29921
29 4GLL NAD 6.69291
30 3KO8 NAD 7.08661
31 6DNT NAD 7.08661
32 4PIV NDP 7.42424
33 1BXK NAD 7.48031
34 6BWL NAD 10.2362
35 1ELI PYC 10.2362
36 1KEW NAD 11.0236
37 1KEW TYD 11.0236
38 5Y1G NAD 11.0236
39 4ZRN NAD 12.9921
40 4HXY NDP 13.9269
41 2YY7 NAD 14.9606
42 3U4C NDP 16.1417
43 2Q1S NAI 19.685
44 3RFV NAI 20.8661
45 1A27 NAP 23.2283
46 3ORF NAD 27.49
47 3O26 NDP 27.9528
48 5O98 NAP 31.4961
49 1Z6Z NAP 33.4646
50 5WQP NCA 34.188
51 5WQP NAP 34.188
52 3WXB NDP 37.7953
53 1WMA NDP 39.3701
54 1WMA AB3 39.3701
55 3OJF NDP 41.3386
56 2WYV NAD 42.126
57 1W8D NAP 42.9134
58 1W73 NAP 42.9134
59 4CLR NAP 43.7008
60 3JQB NAP 43.7008
61 3BMO NAP 43.7008
62 3JQG NAP 43.7008
63 5CG1 NAD BBN 43.7008
64 3BMQ NAP 43.7008
65 3JQ9 NAP 43.7008
66 4CMI NAP 43.7008
67 4CME NAP 43.7008
68 2WD7 NAP 43.7008
69 4CM9 NAP 43.7008
70 1W6U NAP 43.7008
71 4CME KTZ 43.7008
72 3OID NDP 44.4882
73 1FK8 NAD 44.4882
74 1BDB NAD 44.8819
75 3SJ7 NDP 47.619
76 1ZEM NAD 47.6378
Pocket No.: 4; Query (leader) PDB : 1HDC; Ligand: CBO; Similar sites found with APoc: 25
This union binding pocket(no: 4) in the query (biounit: 1hdc.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3KFF ZBT None
2 3KFF XBT None
3 5INJ TRP 2.3622
4 4BXF AKG 2.75591
5 3SAO DBH 3.75
6 1RV1 IMZ 4.70588
7 5OSW DIU 5.51181
8 5O0J 8BR 5.90551
9 5U32 GDP 5.9322
10 1W2D ADP 6.29921
11 2PK3 GDD 6.69291
12 1M6P M6P 7.23684
13 5OFW 9TW 7.48031
14 5N53 8NB 7.48031
15 4B3J COA 7.87402
16 2AGC DAO 8.02469
17 4M26 AKG 9.44882
18 1RJW ETF 12.9921
19 1NNU TCT 21.6667
20 1NNU NAD 21.6667
21 1OYF MHN 23.9669
22 2JAP J01 36.8421
23 4CMI M4V 43.7008
24 3JQ8 DX3 43.7008
25 3BMO AX4 43.7008
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