Receptor
PDB id Resolution Class Description Source Keywords
1WMA 1.24 Å EC: 1.1.1.184 CRYSTAL STRUCTURE OF HUMAN CBR1 IN COMPLEX WITH HYDROXY-PP HOMO SAPIENS OXIDOREDUCTASE
Ref.: AN UNBIASED CELL MORPHOLOGY-BASED SCREEN FOR NEW, BIOLOGICALLY ACTIVE SMALL MOLECULES PLOS BIOL. V. 3 128 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AB3 A:307;
A:308;
Valid;
Valid;
none;
none;
ic50 = 788 nM
283.328 C15 H17 N5 O CC(C)...
NDP A:309;
Valid;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
P33 A:311;
Invalid;
none;
submit data
326.383 C14 H30 O8 C(COC...
PE5 A:310;
Invalid;
none;
submit data
398.489 C18 H38 O9 CCOCC...
SO4 A:300;
A:301;
A:302;
A:303;
A:304;
A:305;
A:306;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WMA 1.24 Å EC: 1.1.1.184 CRYSTAL STRUCTURE OF HUMAN CBR1 IN COMPLEX WITH HYDROXY-PP HOMO SAPIENS OXIDOREDUCTASE
Ref.: AN UNBIASED CELL MORPHOLOGY-BASED SCREEN FOR NEW, BIOLOGICALLY ACTIVE SMALL MOLECULES PLOS BIOL. V. 3 128 2005
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3BHI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4Z3D Ka = 87200 M^-1 GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2PFG - DDD C12 H17 N3 O6 S C1CC(=O)N2....
4 3BHM - AHE C11 H19 N3 O7 S C(CC(=O)N[....
5 3BHJ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1WMA ic50 = 788 nM AB3 C15 H17 N5 O CC(C)(C)n1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3BHI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4Z3D Ka = 87200 M^-1 GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2PFG - DDD C12 H17 N3 O6 S C1CC(=O)N2....
4 3BHM - AHE C11 H19 N3 O7 S C(CC(=O)N[....
5 3BHJ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1WMA ic50 = 788 nM AB3 C15 H17 N5 O CC(C)(C)n1....
7 1N5D - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3BHI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4Z3D Ka = 87200 M^-1 GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2PFG - DDD C12 H17 N3 O6 S C1CC(=O)N2....
4 3BHM - AHE C11 H19 N3 O7 S C(CC(=O)N[....
5 3BHJ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1WMA ic50 = 788 nM AB3 C15 H17 N5 O CC(C)(C)n1....
7 1N5D - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AB3; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 AB3 1 1
2 ABJ 0.621212 0.959184
3 BK2 0.6 0.857143
4 PP1 0.569231 0.857143
5 RB1 0.506849 0.923077
6 VGG 0.402597 0.773585
Ligand no: 2; Ligand: NDP; Similar ligands found: 179
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 1DG 0.68 1
8 DG1 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 EAD 0.507143 0.949367
27 7L1 0.507143 0.763441
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 HQG 0.483051 0.909091
38 PAP 0.482456 0.907895
39 BA3 0.481818 0.921053
40 NAJ PZO 0.478261 0.924051
41 HEJ 0.477876 0.921053
42 ATP 0.477876 0.921053
43 AP5 0.477477 0.921053
44 B4P 0.477477 0.921053
45 ADP 0.477477 0.921053
46 OAD 0.47541 0.897436
47 5FA 0.473684 0.921053
48 AQP 0.473684 0.921053
49 APR 0.473684 0.896104
50 AR6 0.473684 0.896104
51 AN2 0.473214 0.909091
52 3OD 0.467742 0.897436
53 50T 0.464912 0.884615
54 NAJ PYZ 0.464789 0.879518
55 9X8 0.463415 0.851852
56 PO4 PO4 A A A A PO4 0.463415 0.857143
57 V3L 0.461538 0.896104
58 2A5 0.46087 0.85
59 AT4 0.460177 0.886076
60 4AD 0.459016 0.875
61 A1R 0.459016 0.841463
62 ADQ 0.459016 0.897436
63 OVE 0.458716 0.8375
64 OMR 0.458647 0.813953
65 PPS 0.457627 0.811765
66 AD9 0.456897 0.897436
67 M33 0.45614 0.884615
68 CA0 0.45614 0.897436
69 ADJ 0.455882 0.879518
70 A3P 0.455357 0.894737
71 ACP 0.452174 0.897436
72 KG4 0.452174 0.897436
73 ENP 0.451613 0.85
74 UP5 0.451128 0.948052
75 SRP 0.45 0.8625
76 ACQ 0.449153 0.897436
77 ANP 0.449153 0.897436
78 PRX 0.448276 0.82716
79 A3R 0.447154 0.841463
80 5AL 0.445378 0.884615
81 ADX 0.443478 0.811765
82 7D4 0.443478 0.8375
83 8LQ 0.442623 0.8625
84 8LH 0.438017 0.8625
85 6YZ 0.438017 0.897436
86 AMP 0.436364 0.894737
87 A 0.436364 0.894737
88 4TC 0.433824 0.924051
89 7D3 0.433628 0.8375
90 DCA 0.433566 0.788889
91 ETB 0.433566 0.797753
92 8LE 0.433333 0.851852
93 BIS 0.433071 0.864198
94 1ZZ 0.433071 0.802326
95 00A 0.432 0.864198
96 ATF 0.429752 0.886076
97 DQV 0.428571 0.934211
98 0T1 0.427586 0.788889
99 5SV 0.427419 0.788235
100 8QN 0.427419 0.884615
101 3AM 0.427273 0.857143
102 N01 0.426573 0.884615
103 WAQ 0.425197 0.841463
104 LAD 0.425197 0.821429
105 PR8 0.425197 0.811765
106 DTP 0.425 0.8375
107 AMO 0.424 0.886076
108 PAJ 0.424 0.843373
109 APC 0.423729 0.886076
110 UPA 0.423358 0.935897
111 48N 0.422222 0.853659
112 FYA 0.421875 0.860759
113 PTJ 0.421875 0.853659
114 CNA 0.421429 0.910256
115 PUA 0.42069 0.9125
116 NXX 0.419118 0.910256
117 DND 0.419118 0.910256
118 AV2 0.418033 0.848101
119 COA 0.417808 0.788889
120 3UK 0.417323 0.897436
121 OOB 0.416 0.909091
122 IVC 0.415584 0.78022
123 DAT 0.415254 0.8375
124 NDO 0.414966 0.897436
125 139 0.414286 0.901235
126 B5V 0.414062 0.886076
127 T99 0.413223 0.886076
128 TAT 0.413223 0.886076
129 3AT 0.413223 0.896104
130 YLB 0.413043 0.784091
131 62F 0.4125 0.823529
132 ABM 0.412281 0.848101
133 45A 0.412281 0.848101
134 B5M 0.412214 0.875
135 YAP 0.412214 0.875
136 YLP 0.411765 0.784091
137 ME8 0.410853 0.802326
138 NB8 0.410853 0.853659
139 SON 0.410256 0.886076
140 DLL 0.409449 0.909091
141 AHX 0.409449 0.853659
142 AMX 0.409396 0.797753
143 30N 0.409396 0.72449
144 CAO 0.409396 0.763441
145 COS 0.409396 0.771739
146 7D5 0.409091 0.8125
147 4UW 0.408759 0.9125
148 F2R 0.408451 0.825581
149 APX 0.407692 0.841463
150 SRA 0.40708 0.85
151 CMX 0.406667 0.788889
152 SCO 0.406667 0.788889
153 TYM 0.405797 0.886076
154 COD 0.405594 0.777778
155 OXK 0.405229 0.771739
156 CA6 0.405229 0.70297
157 A12 0.405172 0.886076
158 AP2 0.405172 0.886076
159 OZV 0.404762 0.896104
160 9SN 0.40458 0.853659
161 LAQ 0.404412 0.802326
162 T5A 0.404255 0.914634
163 FAM 0.403974 0.771739
164 FCX 0.403974 0.763441
165 ACO 0.403974 0.763441
166 VO4 ADP 0.403226 0.860759
167 ADP VO4 0.403226 0.860759
168 YLC 0.402878 0.823529
169 1VU 0.402597 0.763441
170 FA5 0.401515 0.886076
171 B5Y 0.401515 0.875
172 HAX 0.401316 0.771739
173 AR6 AR6 0.4 0.871795
174 APU 0.4 0.923077
175 TXA 0.4 0.886076
176 AFH 0.4 0.843373
177 A U 0.4 0.898734
178 4UU 0.4 0.948052
179 CAJ 0.4 0.771739
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WMA; Ligand: AB3; 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: 1wma.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1WMA; Ligand: NDP; Similar sites found with APoc: 29
This union binding pocket(no: 2) in the query (biounit: 1wma.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 1E3W NAD 18.3908
2 1E3W NAD 18.3908
3 4RF2 NAP 23.5294
4 4RF2 NAP 23.5294
5 1AE1 NAP 25.641
6 1NFQ NAI 29.6154
7 1NFQ NAI 29.6154
8 1NFQ NAI 29.6154
9 1NFQ NAI 29.6154
10 3A28 NAD 30.6202
11 3A28 NAD 30.6202
12 3A28 NAD 30.6202
13 3A28 NAD 30.6202
14 2JAP NDP 33.1984
15 2JAP NDP 33.1984
16 2JAP NDP 33.1984
17 1GEG NAD 35.1562
18 1GEG NAD 35.1562
19 1GEG NAD 35.1562
20 1GEG NAD 35.1562
21 1SNY NAP 37.0787
22 4CQM NAP 38.1148
23 1VL8 NAP 39.3258
24 1VL8 NAP 39.3258
25 1IY8 NAD 39.3258
26 1IY8 NAD 39.3258
27 1IY8 NAD 39.3258
28 3WXB NDP 43.4783
29 3WXB NDP 43.4783
Pocket No.: 3; Query (leader) PDB : 1WMA; Ligand: AB3; Similar sites found with APoc: 29
This union binding pocket(no: 3) in the query (biounit: 1wma.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 1E3W NAD 18.3908
2 1E3W NAD 18.3908
3 4RF2 NAP 23.5294
4 4RF2 NAP 23.5294
5 1AE1 NAP 25.641
6 1NFQ NAI 29.6154
7 1NFQ NAI 29.6154
8 1NFQ NAI 29.6154
9 1NFQ NAI 29.6154
10 3A28 NAD 30.6202
11 3A28 NAD 30.6202
12 3A28 NAD 30.6202
13 3A28 NAD 30.6202
14 2JAP NDP 33.1984
15 2JAP NDP 33.1984
16 2JAP NDP 33.1984
17 1GEG NAD 35.1562
18 1GEG NAD 35.1562
19 1GEG NAD 35.1562
20 1GEG NAD 35.1562
21 1SNY NAP 37.0787
22 4CQM NAP 38.1148
23 1VL8 NAP 39.3258
24 1VL8 NAP 39.3258
25 1IY8 NAD 39.3258
26 1IY8 NAD 39.3258
27 1IY8 NAD 39.3258
28 3WXB NDP 43.4783
29 3WXB NDP 43.4783
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