Receptor
PDB id Resolution Class Description Source Keywords
3O26 1.91 Å EC: 1.1.1.248 THE STRUCTURE OF SALUTARIDINE REDUCTASE FROM PAPAVER SOMNIFE PAPAVER SOMNIFERUM SHORT CHAIN DEHYDROGENASE/REDUCTASES OXIDOREDUCTASE
Ref.: THE ATOMIC STRUCTURE OF SALUTARIDINE REDUCTASE FROM OPIUM POPPY PAPAVER SOMNIFERUM. J.BIOL.CHEM. V. 66 163 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDP A:312;
Valid;
none;
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745.421 C21 H30 N7 O17 P3 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O26 1.91 Å EC: 1.1.1.248 THE STRUCTURE OF SALUTARIDINE REDUCTASE FROM PAPAVER SOMNIFE PAPAVER SOMNIFERUM SHORT CHAIN DEHYDROGENASE/REDUCTASES OXIDOREDUCTASE
Ref.: THE ATOMIC STRUCTURE OF SALUTARIDINE REDUCTASE FROM OPIUM POPPY PAPAVER SOMNIFERUM. J.BIOL.CHEM. V. 66 163 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3O26 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3O26 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5LCX - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 5L4S - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 5LDG - IT9 C10 H14 O CC1=CC(=O)....
4 3O26 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 5O98 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 5L53 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 172
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 7L1 0.507143 0.763441
27 EAD 0.507143 0.949367
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 PAP 0.482456 0.907895
38 BA3 0.481818 0.921053
39 NAJ PZO 0.478261 0.924051
40 ATP 0.477876 0.921053
41 HEJ 0.477876 0.921053
42 B4P 0.477477 0.921053
43 AP5 0.477477 0.921053
44 ADP 0.477477 0.921053
45 OAD 0.47541 0.897436
46 AR6 0.473684 0.896104
47 AQP 0.473684 0.921053
48 5FA 0.473684 0.921053
49 APR 0.473684 0.896104
50 AN2 0.473214 0.909091
51 3OD 0.467742 0.897436
52 50T 0.464912 0.884615
53 NAJ PYZ 0.464789 0.879518
54 9X8 0.463415 0.851852
55 PO4 PO4 A A A A PO4 0.463415 0.857143
56 V3L 0.461538 0.896104
57 2A5 0.46087 0.85
58 AT4 0.460177 0.886076
59 A1R 0.459016 0.841463
60 4AD 0.459016 0.875
61 ADQ 0.459016 0.897436
62 OVE 0.458716 0.8375
63 OMR 0.458647 0.813953
64 PPS 0.457627 0.811765
65 AD9 0.456897 0.897436
66 CA0 0.45614 0.897436
67 M33 0.45614 0.884615
68 ADJ 0.455882 0.879518
69 A3P 0.455357 0.894737
70 ACP 0.452174 0.897436
71 ENP 0.451613 0.85
72 UP5 0.451128 0.948052
73 SRP 0.45 0.8625
74 ANP 0.449153 0.897436
75 ACQ 0.449153 0.897436
76 PRX 0.448276 0.82716
77 A3R 0.447154 0.841463
78 5AL 0.445378 0.884615
79 7D4 0.443478 0.8375
80 ADX 0.443478 0.811765
81 6YZ 0.438017 0.897436
82 A 0.436364 0.894737
83 AMP 0.436364 0.894737
84 4TC 0.433824 0.924051
85 7D3 0.433628 0.8375
86 DCA 0.433566 0.788889
87 ETB 0.433566 0.797753
88 BIS 0.433071 0.864198
89 1ZZ 0.433071 0.802326
90 00A 0.432 0.864198
91 ATF 0.429752 0.886076
92 DQV 0.428571 0.934211
93 0T1 0.427586 0.788889
94 5SV 0.427419 0.788235
95 8QN 0.427419 0.884615
96 3AM 0.427273 0.857143
97 N01 0.426573 0.884615
98 PR8 0.425197 0.811765
99 LAD 0.425197 0.821429
100 WAQ 0.425197 0.841463
101 DTP 0.425 0.8375
102 AMO 0.424 0.886076
103 PAJ 0.424 0.843373
104 APC 0.423729 0.886076
105 UPA 0.423358 0.935897
106 48N 0.422222 0.853659
107 FYA 0.421875 0.860759
108 PTJ 0.421875 0.853659
109 CNA 0.421429 0.910256
110 PUA 0.42069 0.9125
111 DND 0.419118 0.910256
112 NXX 0.419118 0.910256
113 AV2 0.418033 0.848101
114 COA 0.417808 0.788889
115 3UK 0.417323 0.897436
116 OOB 0.416 0.909091
117 IVC 0.415584 0.78022
118 DAT 0.415254 0.8375
119 NDO 0.414966 0.897436
120 139 0.414286 0.901235
121 B5V 0.414062 0.886076
122 T99 0.413223 0.886076
123 TAT 0.413223 0.886076
124 3AT 0.413223 0.896104
125 YLB 0.413043 0.784091
126 62F 0.4125 0.823529
127 ABM 0.412281 0.848101
128 B5M 0.412214 0.875
129 YAP 0.412214 0.875
130 YLP 0.411765 0.784091
131 NB8 0.410853 0.853659
132 ME8 0.410853 0.802326
133 SON 0.410256 0.886076
134 DLL 0.409449 0.909091
135 AHX 0.409449 0.853659
136 CAO 0.409396 0.763441
137 30N 0.409396 0.72449
138 AMX 0.409396 0.797753
139 COS 0.409396 0.771739
140 7D5 0.409091 0.8125
141 4UW 0.408759 0.9125
142 F2R 0.408451 0.825581
143 APX 0.407692 0.841463
144 SRA 0.40708 0.85
145 CMX 0.406667 0.788889
146 SCO 0.406667 0.788889
147 TYM 0.405797 0.886076
148 COD 0.405594 0.777778
149 CA6 0.405229 0.70297
150 OXK 0.405229 0.771739
151 AP2 0.405172 0.886076
152 A12 0.405172 0.886076
153 9SN 0.40458 0.853659
154 LAQ 0.404412 0.802326
155 T5A 0.404255 0.914634
156 FAM 0.403974 0.771739
157 ACO 0.403974 0.763441
158 FCX 0.403974 0.763441
159 VO4 ADP 0.403226 0.860759
160 ADP VO4 0.403226 0.860759
161 YLC 0.402878 0.823529
162 1VU 0.402597 0.763441
163 B5Y 0.401515 0.875
164 FA5 0.401515 0.886076
165 HAX 0.401316 0.771739
166 AR6 AR6 0.4 0.871795
167 CAJ 0.4 0.771739
168 AFH 0.4 0.843373
169 APU 0.4 0.923077
170 A U 0.4 0.898734
171 TXA 0.4 0.886076
172 4UU 0.4 0.948052
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3O26; Ligand: NDP; Similar sites found with APoc: 55
This union binding pocket(no: 1) in the query (biounit: 3o26.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1XSE NDP 8.47458
2 5GWT NAD 8.63309
3 4ZA2 NAD 8.69565
4 4CQM NAP 9.83607
5 5WQP NAP 11.1111
6 5WQP NCA 11.1111
7 2DKN NAI 13.7255
8 1SNY NAP 14.4695
9 6F9Q NAD 15.4412
10 2GDZ NAD 16.4794
11 1E3W NAD 16.8582
12 1NFQ NAI 16.9231
13 1E6W NAD 16.9231
14 1A27 NAP 16.955
15 5FEU NAP 17.1821
16 1U7T NAD 17.2414
17 4RF2 NAP 17.6471
18 3ZV6 4HB 17.7936
19 3ZV6 NAD 17.7936
20 5THQ NDP 18.3824
21 1GEG NAD 18.75
22 1GEE NAD 18.7739
23 2BD0 NAP 19.2623
24 2JAH NDP 19.4332
25 2JAP NDP 19.4332
26 3A28 NAD 20.155
27 1Z6Z NAP 20.5674
28 3TN7 NJP 20.6226
29 1JA9 NDP 21.5434
30 4QED NAP 22.1774
31 3NUG NAD 22.6721
32 5EJ2 NAD 22.7273
33 4URF NAD 26.2097
34 4FN4 NAD 29.5276
35 4NBT NAD 30.4167
36 2Q2V NAD 31.3725
37 1IY8 NAD 31.4607
38 5OVL NAP 32
39 3V1U NAD 32.4759
40 5O42 9JW 32.8467
41 5O42 NAD 32.8467
42 5O42 BGC 32.8467
43 3QWI NAP 34.4444
44 2CFC NAD 37.2
45 5OVK NDP 37.5
46 6CI9 NAP 37.8378
47 1EDO NAP 38.9344
48 1AE1 NAP 39.1941
49 3WXB NDP 39.4265
50 1UZN NAP 39.6761
51 4NBU NAI 40.8
52 1VL8 NAP 40.824
53 4NBW NAD 40.856
54 3ICC NAP 41.5686
55 2ZAT NAP 43.8462
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