Receptor
PDB id Resolution Class Description Source Keywords
5EPO 2 Å EC: 1.-.-.- THE THREE-DIMENSIONAL STRUCTURE OF CLOSTRIDIUM ABSONUM 7ALPH HYDROXYSTEROID DEHYDROGENASE CLOSTRIDIUM SARDINIENSE OXIDOREDUCTASE ACTIVITY METABOLIC PROCESS OXIDOREDUCTASE
Ref.: THE THREE-DIMENSIONAL STRUCTURE OF CLOSTRIDIUM ABSO ALPHA-HYDROXYSTEROID DEHYDROGENASE: NEW INSIGHTS IN CONSERVED ARGININES FOR NADP(H) RECOGNITION SCI REP V. 6 22885 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TUD B:302;
A:302;
C:302;
D:302;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
499.704 C26 H45 N O6 S C[C@H...
NAP A:301;
D:301;
C:301;
B:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
GOL C:303;
B:303;
A:303;
D:303;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EPO 2 Å EC: 1.-.-.- THE THREE-DIMENSIONAL STRUCTURE OF CLOSTRIDIUM ABSONUM 7ALPH HYDROXYSTEROID DEHYDROGENASE CLOSTRIDIUM SARDINIENSE OXIDOREDUCTASE ACTIVITY METABOLIC PROCESS OXIDOREDUCTASE
Ref.: THE THREE-DIMENSIONAL STRUCTURE OF CLOSTRIDIUM ABSO ALPHA-HYDROXYSTEROID DEHYDROGENASE: NEW INSIGHTS IN CONSERVED ARGININES FOR NADP(H) RECOGNITION SCI REP V. 6 22885 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 352 families.
1 5EPO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 families.
1 5EPO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (89)
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 4BO0 ic50 = 0.2 uM FXE C17 H18 N4 O3 Cn1c2cccc(....
20 4AG3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
21 4BO2 ic50 = 0.05 uM 36K C17 H18 N4 O2 CCn1c2cccc....
22 4BNX ic50 = 0.02 uM O74 C20 H14 Cl N3 O c1ccc2c(c1....
23 4BNU ic50 = 0.02 uM 9KQ C16 H11 N5 c1ccc(cc1)....
24 4BO3 ic50 = 0.3 uM U98 C12 H10 F3 N3 O2 S c1cc(cc(c1....
25 4BNZ ic50 = 0.26 uM 8M5 C16 H14 N2 O Cn1cc(c2c1....
26 4NBT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
27 1IPF - TNE C8 H13 N O CN1[C@H]2C....
28 5OVK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
29 1NFQ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
30 6CI9 - F3V C3 H7 N O CC(=O)CN
31 2ZTU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 2ZTM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 1X1T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 5O72 Ki = 23 nM 9MH C18 H14 F N3 O3 c1cc(cc2c1....
35 5HS6 - J3Z C18 H22 O2 C[C@]12CC[....
36 5L7W Ki = 11 nM 6QU C18 H11 F2 N O4 c1cc(c(c(c....
37 5O6O Ki = 58 nM 9MB C17 H11 F2 N O3 c1cc(c(c(c....
38 5ICM - GLC C6 H12 O6 C([C@@H]1[....
39 5O7C Ki = 9 nM 9N2 C17 H9 F N2 O2 c1cc(cc2c1....
40 5JS6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 5JSF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
42 4JP3 - CIT C6 H8 O7 C(C(=O)O)C....
43 4NBW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
44 2Q2Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 1DOH Ki = 2.4 nM NID C9 H5 N O3 c1cc2c(c(c....
46 4ITU - 1HS C5 H12 O4 S2 C[C@@H](CS....
47 4RF2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 1GCO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
49 1G6K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 1GEE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
51 5EPO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
52 4URE - 1PS C8 H11 N O3 S c1cc[n+](c....
53 4URF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 4NBU - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
55 4KWI - 1TJ C19 H12 O5 Cc1cc2c(c(....
56 4OSO - 2V4 C19 H14 O6 C[C@]1(Cc2....
57 5OJG - BUO C4 H6 O2 CC(=O)C(=O....
58 5OJI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
59 4FN4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 5WUW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 2EWM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
62 2B4Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
63 6F9Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
64 3AI3 - SOE C6 H12 O6 C1[C@@H]([....
65 3AI2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
66 1IY8 Ki = 23.8 mM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
67 4CR7 - MAN C6 H12 O6 C([C@@H]1[....
68 5ITV - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
69 4ZA2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70 1FMC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
71 1AHH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
72 5B4V - DXX C4 H6 O4 CC(C(=O)O)....
73 5B4U - MLA C3 H4 O4 C(C(=O)O)C....
74 5FF9 ic50 = 5230 uM AEF C8 H11 N O c1cc(ccc1C....
75 5FFF ic50 = 425 uM 5XC C8 H6 O3 c1cc2c(cc1....
76 6JHA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
77 6JHB - ENO C9 H8 O4 c1cc(ccc1C....
78 3U4C - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
79 5THQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
80 1AE1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
81 1PR9 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
82 1WNT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 2BGM - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
84 2GDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
85 6IXM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
86 1HDC Ki = 1 uM CBO C34 H50 O7 CC1([C@@H]....
87 3QWI ic50 = 2.8 uM CUE C15 H8 O5 c1cc2c(cc1....
88 3AFN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
89 6J7U - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TUD; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 TUD 1 1
2 5D5 1 1
3 CHO 0.761364 0.657143
4 TCH 0.653061 0.985075
5 7CW 0.648148 0.620253
6 6SB 0.548077 1
7 1N7 0.491667 0.846154
8 GCH 0.485981 0.657143
9 CPS 0.483051 0.842105
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 : 5EPO; 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: 1) in the query (biounit: 5epo.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5EPO; Ligand: TUD; 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: 5epo.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5EPO; Ligand: NAP; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 5epo.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2AE2 PTO 46.5385
2 2AE2 NAP 46.5385
3 2AE2 PTO 46.5385
4 2AE2 NAP 46.5385
Pocket No.: 4; Query (leader) PDB : 5EPO; Ligand: TUD; 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: 5epo.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5EPO; Ligand: TUD; 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: 5epo.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5EPO; Ligand: NAP; Similar sites found with APoc: 5
This union binding pocket(no: 6) in the query (biounit: 5epo.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 5Z2L NDP 46.5306
2 2AE2 NAP 46.5385
3 2AE2 PTO 46.5385
4 2AE2 PTO 46.5385
5 2AE2 NAP 46.5385
Pocket No.: 7; Query (leader) PDB : 5EPO; Ligand: NAP; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 5epo.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2AE2 NAP 46.5385
2 2AE2 PTO 46.5385
Pocket No.: 8; Query (leader) PDB : 5EPO; Ligand: TUD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5epo.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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