Receptor
PDB id Resolution Class Description Source Keywords
3WXB 1.98 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF NADPH BOUND CARBONYL REDUCTASE FROM CHI LIVER GALLUS GALLUS CHICKEN FATTY LIVER ROSSMANN FOLD CARBONYL REDUCTASE DEHYDROGENASE/REDUCTASE NAD(P) BINDING OXIDOREDUCTASE ACT
Ref.: A NOVEL NAD(P)H-DEPENDENT CARBONYL REDUCTASE SPECIF EXPRESSED IN THE THYROIDECTOMIZED CHICKEN FATTY LIV CATALYTIC PROPERTIES AND CRYSTAL STRUCTURE. FEBS J. V. 282 3918 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDP A:300;
B:300;
Valid;
Valid;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
EDO A:301;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WXB 1.98 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF NADPH BOUND CARBONYL REDUCTASE FROM CHI LIVER GALLUS GALLUS CHICKEN FATTY LIVER ROSSMANN FOLD CARBONYL REDUCTASE DEHYDROGENASE/REDUCTASE NAD(P) BINDING OXIDOREDUCTASE ACT
Ref.: A NOVEL NAD(P)H-DEPENDENT CARBONYL REDUCTASE SPECIF EXPRESSED IN THE THYROIDECTOMIZED CHICKEN FATTY LIV CATALYTIC PROPERTIES AND CRYSTAL STRUCTURE. FEBS J. V. 282 3918 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3WXB - 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 1205 families.
1 3WXB - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3WXB - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 1SNY - 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 : 3WXB; Ligand: NDP; Similar sites found with APoc: 62
This union binding pocket(no: 1) in the query (biounit: 3wxb.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 4CQM NAP 23.7548
2 4ITU 1HS 23.7918
3 4ITU NAI 23.7918
4 2ZAT NAP 23.8462
5 1JA9 NDP 29.927
6 1G0N PHH 30.1075
7 1G0N NDP 30.1075
8 3QWI CUE 31.4815
9 3QWI NAP 31.4815
10 3AY6 NAI 32.7138
11 3AY6 BGC 32.7138
12 1IY8 NAD 32.9588
13 1AE1 NAP 32.967
14 5O42 9JW 33.2117
15 5O42 NAD 33.2117
16 5O42 BGC 33.2117
17 1GEG NAD 33.5938
18 6CI9 NAP 33.9768
19 4J7U YTZ 34.0502
20 4J7U NAP 34.0502
21 1GEE NAD 34.0996
22 5FFF NAP 35.0195
23 2AE2 NAP 35.3846
24 2AE2 PTO 35.3846
25 2GDZ NAD 35.5805
26 5B4T 3HR 35.7692
27 5B4T NAD 35.7692
28 5T2U NAP 35.8871
29 1E3W NAD 36.0153
30 5L4S 6KX 36.1635
31 5L4S NAP 36.1635
32 2RH4 EMO 36.2007
33 2JAH NDP 36.4372
34 5OVL NAP 36.5591
35 5O98 NAP 36.9176
36 1NFQ NAI 36.9231
37 4FN4 NAD 37.0079
38 1OAA OAA 37.0656
39 4NBT NAD 37.0833
40 1VL8 NAP 37.4532
41 3A28 NAD 37.5969
42 2JAP NDP 38.0567
43 2BD0 NAP 38.1148
44 4RF2 NAP 38.2353
45 2CFC NAD 38.8
46 2Q2V NAD 38.8235
47 4O0L NDP 39.2727
48 3O26 NDP 39.4265
49 5OVK NDP 39.8438
50 4ZA2 NAD 39.9209
51 5FEU NAP 40.1434
52 4NBU NAI 40.4
53 1XG5 NAP 40.8602
54 1EDO NAP 40.9836
55 1XHL NDP 41.2186
56 2WSB NAD 41.3386
57 1Z6Z NAP 41.5771
58 3TN7 NJP 43.1907
59 1N5D NDP 43.3692
60 1WMA AB3 43.4783
61 1WMA NDP 43.4783
62 1PR9 NAP 45.4918
Pocket No.: 2; Query (leader) PDB : 3WXB; Ligand: NDP; 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: 3wxb.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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