Receptor
PDB id Resolution Class Description Source Keywords
1D4O 1.21 Å EC: 1.6.1.1 CRYSTAL STRUCTURE OF TRANSHYDROGENASE DOMAIN III AT 1.2 ANGSTROMS RESOLUTION BOS TAURUS NUCLEOTIDE-BINDING FOLD PROTEIN-NADP(H) COMPLEX INVERTED BINDING OF NADP(H) OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF TRANSHYDROGENASE DOMAIN III AT 1.2 A RESOLUTION. NAT.STRUCT.BIOL. V. 6 1126 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAP A:201;
Valid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1D4O 1.21 Å EC: 1.6.1.1 CRYSTAL STRUCTURE OF TRANSHYDROGENASE DOMAIN III AT 1.2 ANGSTROMS RESOLUTION BOS TAURUS NUCLEOTIDE-BINDING FOLD PROTEIN-NADP(H) COMPLEX INVERTED BINDING OF NADP(H) OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF TRANSHYDROGENASE DOMAIN III AT 1.2 A RESOLUTION. NAT.STRUCT.BIOL. V. 6 1126 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1D4O - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1PT9 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
2 1U31 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1DJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1D4O - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1PT9 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
2 1U31 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1DJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1PNQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1PNO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1D4O - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 127
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 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1D4O; Ligand: NAP; Similar sites found: 222
This union binding pocket(no: 1) in the query (biounit: 1d4o.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EGI ADP 0.0008915 0.48731 None
2 5LOG SAH 0.002088 0.43139 None
3 3JUC PCA 0.01105 0.42789 None
4 3FGZ BEF 0.01441 0.4173 None
5 2VWA PTY 0.03419 0.40758 None
6 2VOH CIT 0.02121 0.40458 None
7 2CCV A2G 0.04844 0.40144 None
8 1U7T TDT 0.009537 0.40204 1.08696
9 1M2K APR 0.00003289 0.47563 1.63043
10 2WPF FAD 0.003762 0.44913 1.63043
11 2WPF WPF 0.004547 0.44677 1.63043
12 4K79 GAL A2G 0.01976 0.41229 1.63043
13 5DUS APR 0.000984 0.43809 1.78571
14 1GET NAP 0.003542 0.43878 2.17391
15 1GET FAD 0.003547 0.43746 2.17391
16 4BUZ OCZ 0.0007132 0.43622 2.17391
17 4BUZ OAD 0.0007463 0.43544 2.17391
18 4BUZ NAD 0.0005731 0.43544 2.17391
19 1YC5 NCA 0.000878 0.42817 2.17391
20 2FAV APR 0.0006591 0.42807 2.22222
21 2V6G NAP 0.001184 0.42747 2.71739
22 1L3I SAH 0.001129 0.42232 2.71739
23 3CMC NAD 0.0131 0.41253 2.71739
24 4C3Y FAD 0.006249 0.40966 2.71739
25 4C3Y ANB 0.009109 0.40731 2.71739
26 3UOY NAP 0.01888 0.40612 2.71739
27 1DL5 SAH 0.003293 0.40417 2.71739
28 3GEG NAD 0.003792 0.40323 2.71739
29 3LKF PC 0.0135 0.43418 3.26087
30 4OPC PGT 0.04147 0.4048 3.26087
31 4OPC FDA 0.03782 0.40396 3.26087
32 3A25 SAM 0.01166 0.40176 3.26087
33 4USQ FAD 0.00673 0.401 3.26087
34 2HNK SAH 0.001541 0.40078 3.26087
35 3UCL CYH 0.02351 0.40074 3.26087
36 3UCL FAD 0.02351 0.40074 3.26087
37 4AP3 NAP 0.02097 0.40049 3.26087
38 5CB3 APR 0.001439 0.42773 3.27869
39 3GPO APR 0.006458 0.40081 3.57143
40 2NVK FAD 0.001333 0.43744 3.80435
41 1D4D FAD 0.0022 0.43044 3.80435
42 3L9W AMP 0.002339 0.4157 3.80435
43 2P41 SAH 0.007458 0.41046 3.80435
44 1XDS SAM 0.01262 0.41035 3.80435
45 5BUK FAD 0.006718 0.41023 3.80435
46 5EOO CIT 0.0281 0.40946 3.80435
47 2GVC FAD 0.005076 0.40476 3.80435
48 2V3A FAD 0.007829 0.40265 3.80435
49 1VQW FAD 0.005824 0.40236 3.80435
50 5FJN BE2 0.0126 0.40054 3.80435
51 5FJN FAD 0.01091 0.40054 3.80435
52 1E6E FAD 0.002193 0.42305 3.90625
53 3CTY FAD 0.001057 0.4447 4.07523
54 1MO9 FAD 0.00776 0.42886 4.34783
55 4MIG G3F 0.003127 0.42861 4.34783
56 1NJR XYL 0.0006342 0.42691 4.34783
57 2V7Y ADP 0.004003 0.42621 4.34783
58 1MO9 KPC 0.01002 0.42439 4.34783
59 2D24 XYS XYS 0.01299 0.42409 4.34783
60 1T9D FAD 0.00002271 0.42266 4.34783
61 2IVF MGD 0.003157 0.41883 4.34783
62 4D04 NAP 0.01049 0.41491 4.34783
63 1W73 NAP 0.003024 0.41137 4.34783
64 3EYA FAD 0.0002206 0.4108 4.34783
65 3DXY SAM 0.01582 0.40929 4.34783
66 2PT9 2MH 0.004358 0.40862 4.34783
67 1YKJ FAD 0.01538 0.40764 4.34783
68 5FA8 SAM 0.004897 0.40578 4.34783
69 3ICS FAD 0.006818 0.40512 4.34783
70 3ICR FAD 0.006919 0.40381 4.34783
71 3F8D FAD 0.02466 0.40264 4.34783
72 1T9D P22 0.03986 0.40036 4.34783
73 2Q28 ADP 0.000002184 0.49264 4.8913
74 2RAB FAD 0.0006044 0.45484 4.8913
75 2RAB NAD 0.001423 0.45484 4.8913
76 3MJE NDP 0.003624 0.40679 4.8913
77 3SSO SAH 0.007234 0.40606 4.8913
78 1PS9 FAD 0.0085 0.40412 4.8913
79 2Q1S NAI 0.009623 0.40371 4.8913
80 1GOJ ADP 0.04015 0.40298 4.8913
81 4TM3 FAD 0.02571 0.40073 4.8913
82 3EWP APR 0.001718 0.41521 5.08475
83 2WSB NAD 0.009625 0.40093 5.11811
84 3EWR APR 0.003114 0.41086 5.35714
85 1UAY ADN 0.001658 0.45238 5.43478
86 1FEC FAD 0.0008292 0.45108 5.43478
87 4M52 FAD 0.001097 0.442 5.43478
88 1RSG FAD 0.001295 0.43901 5.43478
89 5EB4 FAD 0.001565 0.43351 5.43478
90 1YY5 FAD 0.002634 0.42814 5.43478
91 3GDN FAD 0.002532 0.42692 5.43478
92 3GDN HBX 0.003754 0.42692 5.43478
93 2VDV SAM 0.006441 0.4243 5.43478
94 3VYW SAM 0.003003 0.42103 5.43478
95 1TE2 PGA 0.02977 0.40694 5.43478
96 4J36 1HR 0.009294 0.40434 5.43478
97 4J36 FAD 0.005408 0.40366 5.43478
98 3MB5 SAM 0.006379 0.40104 5.43478
99 4EMJ FAD 0.009526 0.40015 5.43478
100 3IID APR 0.0008414 0.4289 5.97826
101 2DTX BMA 0.002322 0.42538 5.97826
102 1XHL NDP 0.003409 0.41047 5.97826
103 3A1I UNU 0.01914 0.409 5.97826
104 1GY8 NAD 0.003635 0.40807 5.97826
105 3A27 SAM 0.01091 0.40306 5.97826
106 2WET FAD 0.0105 0.40032 5.97826
107 4NWJ 3PG 0.02265 0.40012 5.97826
108 4EUE NAI 0.006016 0.40059 5.98086
109 3SQP FAD 0.005647 0.45953 6.52174
110 2IV2 MGD 0.0004088 0.45269 6.52174
111 2HQM FAD 0.0006808 0.4506 6.52174
112 4YNU FAD 0.002069 0.43252 6.52174
113 4YNU LGC 0.002861 0.43025 6.52174
114 2QQF A1R 0.0005815 0.42972 6.52174
115 2OD9 A1R NCA 0.0009581 0.42969 6.52174
116 2F6U CIT 0.01443 0.42378 6.52174
117 4TQG NDP 0.001544 0.42004 6.52174
118 3CGD NAD 0.01205 0.41976 6.52174
119 3CGD FAD 0.01205 0.41976 6.52174
120 3CGD COA 0.01205 0.41976 6.52174
121 5LW0 AR6 0.00219 0.41705 6.52174
122 5JCM NAD 0.01448 0.41002 6.52174
123 5JCM FAD 0.01402 0.41002 6.52174
124 5JCM ISD 0.01448 0.41002 6.52174
125 1XHC FAD 0.004652 0.40976 6.52174
126 4RPL FAD 0.01629 0.40716 6.52174
127 1P4V GLY 0.03525 0.40459 6.52174
128 3CGB FAD 0.006669 0.40447 6.52174
129 3L4S NAD 0.004874 0.40425 6.52174
130 3L4S 3PG 0.005227 0.40425 6.52174
131 1G8K MGD 0.0002007 0.40376 6.52174
132 4RPL 3UC 0.02364 0.40179 6.52174
133 1JG3 ADN 0.0009547 0.45031 7.06522
134 1I1N SAH 0.0006593 0.43305 7.06522
135 3ZG6 APR 0.0001694 0.43301 7.06522
136 1FL2 FAD 0.003201 0.41965 7.06522
137 2BRY FAD 0.003843 0.40963 7.06522
138 5MF6 AR6 0.0008974 0.40765 7.06522
139 5MF6 7M2 0.0008974 0.40765 7.06522
140 5L3S G 0.0287 0.4039 7.06522
141 5HJM MTA 0.009344 0.4029 7.06522
142 1ORR NAD 0.006081 0.4004 7.06522
143 2XVE FAD 0.02135 0.40014 7.06522
144 2GAG NAD 0.003425 0.41629 7.07071
145 2GAG FAD 0.005663 0.41513 7.07071
146 1REO FAD 0.001044 0.43965 7.6087
147 4IF4 BEF 0.008615 0.43795 7.6087
148 2BFR ADP 0.000541 0.42334 7.6087
149 3T31 FAD 0.007341 0.41681 7.6087
150 3T31 DCQ 0.008094 0.41643 7.6087
151 1YBH FAD 0.00005707 0.41153 7.6087
152 1XKQ NDP 0.004275 0.40776 7.6087
153 1P77 ATR 0.03318 0.40461 7.6087
154 4Z94 ATP 0.01239 0.4038 7.6087
155 1EU1 MGD 0.008285 0.40061 7.6087
156 4KXQ APR 0.0002292 0.46466 8.15217
157 3RNM FAD 0.001126 0.44256 8.15217
158 4I5I NAD 0.0005664 0.43564 8.15217
159 5LAU AR6 0.000851 0.43366 8.15217
160 1ZQ9 SAM 0.003478 0.42526 8.15217
161 2DKH FAD 0.005159 0.40448 8.15217
162 2DKH 3HB 0.009562 0.40008 8.15217
163 4J1Q NDP 0.001308 0.42138 8.69565
164 1YLH PYR 0.02117 0.41929 8.69565
165 4AT0 FAD 0.009081 0.40819 8.69565
166 2V3B FAD 0.00627 0.40556 9.09091
167 1V5F FAD 0.00009638 0.50441 9.23913
168 2V3V MGD 0.00179 0.45375 9.23913
169 1H82 GZZ 0.003327 0.43527 9.23913
170 1H82 FAD 0.002959 0.43527 9.23913
171 4IQY AR6 0.001174 0.43136 9.23913
172 1N4W FAD 0.003515 0.42196 9.23913
173 3G89 SAM 0.009138 0.41705 9.23913
174 4CNK FAD 0.004884 0.41106 9.23913
175 3GD4 FAD 0.01566 0.40471 9.23913
176 3GD4 NAD 0.02407 0.40471 9.23913
177 3G2O SAM 0.01195 0.40129 9.23913
178 1LSS NAD 0.0003688 0.42073 9.28571
179 2F5Z FAD 0.001014 0.44445 9.375
180 1DMR PGD 0.003643 0.4376 9.78261
181 2Z3Y F2N 0.002316 0.42952 9.78261
182 4J56 FAD 0.002759 0.4273 9.78261
183 2VVM FAD 0.006291 0.40857 9.78261
184 5UAO FAD 0.005718 0.40825 9.78261
185 4DSG FAD 0.005402 0.42749 10.3261
186 2E5V FAD 0.003203 0.42552 10.3261
187 4DSG UDP 0.006029 0.42406 10.3261
188 1RP0 AHZ 0.001902 0.4206 10.3261
189 3LST SAH 0.01849 0.40239 10.8696
190 1V59 FAD 0.0007476 0.45199 11.413
191 2NYR SVR 0.0009314 0.47125 11.9565
192 3RIY NAD 0.000086 0.47115 11.9565
193 1QO8 FAD 0.003226 0.42255 11.9565
194 1E5Q NDP 0.001835 0.40464 11.9565
195 3U4C NDP 0.004203 0.40288 11.9565
196 3LAD FAD 0.0006848 0.45049 12.5
197 5H6S HDH 0.02737 0.40907 12.5
198 1DCP HBI 0.04633 0.40111 12.5
199 2AE2 NAP 0.002565 0.42466 13.0435
200 1S7G APR 0.0001399 0.46739 13.587
201 1S7G NAD 0.0001322 0.46535 13.587
202 1KNR FAD 0.001732 0.4317 13.587
203 1AE1 NAP 0.002046 0.42063 13.587
204 4DMG SAM 0.005313 0.43246 14.1304
205 2H88 TEO 0.03331 0.40056 14.6739
206 2C31 TZD 0.0002327 0.49293 15.7609
207 2C31 ADP 0.0002242 0.49293 15.7609
208 3AD8 NAD 0.002458 0.41866 16.1616
209 1JNR FAD 0.00319 0.44385 16.8478
210 2EG5 SAH 0.008203 0.41929 16.8478
211 1LVL NAD 0.008613 0.40139 18.4783
212 5A3B APR 0.00002717 0.48547 18.8119
213 3U31 NAD 0.00002246 0.50702 19.0217
214 1I8T FAD 0.002792 0.42209 19.0217
215 1O97 AMP 0.002173 0.44027 22.2826
216 1FQJ ALF 0.03225 0.40606 22.2826
217 1DJN ADP 0.002454 0.40104 22.2826
218 4HXY NDP 0.0006816 0.43701 23.3696
219 4FC7 COA 0.005482 0.41298 23.3696
220 4FC7 NAP 0.005482 0.41298 23.3696
221 2C7G FAD 0.00753 0.41707 24.4565
222 2C7G ODP 0.007426 0.41659 24.4565
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