Receptor
PDB id Resolution Class Description Source Keywords
3IWJ 2.15 Å EC: 1.2.1.19 CRYSTAL STRUCTURE OF AMINOALDEHYDE DEHYDROGENASE 2 FROM PISU (PSAMADH2) PISUM SATIVUM ROSSMANN FOLD DIMER AMINOALDEHYDE DEHYDROGENASE BETAINE ADEHYDROGENASE NAD OXIDOREDUCTASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF PLANT AMINOALDEHYDE DEHYDROGENASE FROM PISUM SATIVUM WITH SPECIFICITY FOR NATURAL AND SYNTHETIC AMINOALDEHYDE J.MOL.BIOL. V. 396 870 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:506;
A:507;
A:508;
B:506;
B:507;
B:508;
B:509;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NA A:505;
B:505;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
NAD A:504;
B:504;
Valid;
Valid;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IWJ 2.15 Å EC: 1.2.1.19 CRYSTAL STRUCTURE OF AMINOALDEHYDE DEHYDROGENASE 2 FROM PISU (PSAMADH2) PISUM SATIVUM ROSSMANN FOLD DIMER AMINOALDEHYDE DEHYDROGENASE BETAINE ADEHYDROGENASE NAD OXIDOREDUCTASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF PLANT AMINOALDEHYDE DEHYDROGENASE FROM PISUM SATIVUM WITH SPECIFICITY FOR NATURAL AND SYNTHETIC AMINOALDEHYDE J.MOL.BIOL. V. 396 870 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3IWJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4I9B - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 3IWK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 4A0M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 4I8P - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 3IWJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4I3W - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 4I3X - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2QE0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 2ID2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 1UXN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1KY8 Kd = 1 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 1UXU - G3H C3 H7 O6 P C([C@H](C=....
8 1UXT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1UXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1UXR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 1UXQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
12 2WOX - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 3IWJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAD; Similar ligands found: 220
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NAD IBO 0.845455 0.933333
3 NHD 0.821429 0.972222
4 NAP 0.811966 0.986111
5 NAJ PYZ 0.803419 0.910256
6 NFD 0.791304 0.946667
7 NXX 0.765766 0.972603
8 DND 0.765766 0.972603
9 ZID 0.737705 0.986111
10 NAQ 0.729508 0.934211
11 NAE 0.721311 0.959459
12 NA0 0.712 0.972603
13 TAP 0.704 0.921053
14 AMP NAD 0.696 0.945946
15 NDE 0.689922 0.972603
16 NAJ 0.683333 0.972222
17 NDC 0.679389 0.934211
18 NDO 0.674603 0.958904
19 N01 0.656 0.972222
20 CNA 0.642276 0.972603
21 NBP 0.621212 0.922078
22 NAD BBN 0.609929 0.876543
23 8ID 0.609756 0.922078
24 NAD CJ3 0.601399 0.845238
25 ADP MG 0.579439 0.918919
26 A2D 0.576923 0.958333
27 ADP 0.575472 0.931507
28 NGD 0.574803 0.922078
29 BEF ADP 0.574074 0.894737
30 ADP BEF 0.574074 0.894737
31 BA3 0.566038 0.958333
32 NAD NDT 0.565789 0.755319
33 M33 0.564815 0.918919
34 ADP PO3 0.563636 0.957747
35 B4P 0.560748 0.958333
36 AP5 0.560748 0.958333
37 ATP MG 0.558559 0.918919
38 AN2 0.555556 0.918919
39 GAP 0.553571 0.932432
40 OOB 0.551724 0.972222
41 CA0 0.550459 0.932432
42 ATP 0.545455 0.931507
43 ACP 0.545455 0.906667
44 NAD TDB 0.544872 0.70297
45 ADP ALF 0.54386 0.883117
46 ALF ADP 0.54386 0.883117
47 5FA 0.540541 0.931507
48 AQP 0.540541 0.931507
49 APR 0.540541 0.931507
50 AR6 0.540541 0.931507
51 ANP MG 0.53913 0.907895
52 VO4 ADP 0.53913 0.945205
53 ADP VO4 0.53913 0.945205
54 AGS 0.535714 0.883117
55 SAP 0.535714 0.883117
56 AD9 0.535714 0.906667
57 WAQ 0.533333 0.896104
58 ABM 0.53271 0.905405
59 00A 0.529412 0.921053
60 DLL 0.529412 0.972222
61 ANP 0.526316 0.906667
62 NJP 0.526316 0.959459
63 ACQ 0.526316 0.906667
64 OAD 0.525 0.932432
65 AMP MG 0.523364 0.905405
66 ADX 0.522523 0.839506
67 5AL 0.521739 0.945205
68 A1R 0.521008 0.871795
69 9SN 0.520325 0.909091
70 AMP 0.518868 0.930556
71 A 0.518868 0.930556
72 50T 0.517857 0.893333
73 ATF 0.517241 0.894737
74 DAL AMP 0.516949 0.945205
75 3OD 0.516393 0.932432
76 1ZZ 0.516393 0.851852
77 SON 0.513514 0.92
78 PRX 0.513274 0.881579
79 SRP 0.512821 0.92
80 ADP BMA 0.512397 0.932432
81 3UK 0.512397 0.958904
82 MYR AMP 0.512195 0.851852
83 NAJ PZO 0.510949 0.909091
84 NMN 0.509434 0.875
85 AMP DBH 0.507937 0.906667
86 A22 0.504202 0.945205
87 FA5 0.504 0.945946
88 ATP A A A 0.504 0.971831
89 TYR AMP 0.5 0.945946
90 8QN 0.5 0.945205
91 NAX 0.496183 0.886076
92 PR8 0.495935 0.8625
93 PAJ 0.495868 0.873418
94 4AD 0.495868 0.933333
95 AMO 0.495868 0.92
96 ADQ 0.495868 0.932432
97 A12 0.495495 0.894737
98 AP2 0.495495 0.894737
99 ALF ADP 3PG 0.492424 0.873418
100 LA8 ALF 3PG 0.492424 0.873418
101 AHZ 0.492308 0.851852
102 YAP 0.492063 0.933333
103 FYA 0.491935 0.918919
104 AHX 0.491803 0.884615
105 4UU 0.488372 0.933333
106 5SV 0.487603 0.8375
107 TAT 0.487179 0.894737
108 APC 0.486957 0.894737
109 SRA 0.486239 0.881579
110 NAI 0.484848 0.921053
111 6V0 0.484848 0.909091
112 GTA 0.484615 0.898734
113 A A 0.483871 0.958333
114 LAD 0.483871 0.873418
115 AU1 0.482456 0.906667
116 TXE 0.481203 0.921053
117 AF3 ADP 3PG 0.481203 0.873418
118 OMR 0.481203 0.841463
119 LAQ 0.480916 0.851852
120 G3A 0.48062 0.909091
121 TXA 0.48 0.92
122 NB8 0.48 0.884615
123 ME8 0.48 0.851852
124 BIS 0.48 0.871795
125 PTJ 0.48 0.884615
126 139 0.477941 0.886076
127 LPA AMP 0.477273 0.851852
128 AR6 AR6 0.476923 0.958333
129 G5P 0.476923 0.909091
130 AFH 0.476923 0.873418
131 25L 0.47619 0.945205
132 25A 0.47541 0.958333
133 DZD 0.47482 0.897436
134 TXD 0.473684 0.921053
135 4UV 0.472868 0.933333
136 TYM 0.470149 0.945946
137 ADV 0.470085 0.894737
138 RBY 0.470085 0.894737
139 ARG AMP 0.469697 0.841463
140 4TA 0.467626 0.864198
141 48N 0.466165 0.884615
142 XAH 0.465116 0.851852
143 4UW 0.462687 0.897436
144 M24 0.461538 0.886076
145 IOT 0.459854 0.821429
146 T5A 0.456522 0.853659
147 EAD 0.455782 0.886076
148 MAP 0.455285 0.883117
149 BT5 0.453901 0.821429
150 A4P 0.452555 0.833333
151 UP5 0.451852 0.933333
152 PAP 0.445378 0.917808
153 AP0 0.445255 0.884615
154 4TC 0.445255 0.909091
155 YLP 0.444444 0.831325
156 P1H 0.443709 0.864198
157 AOC 0.442478 0.810811
158 Z5A 0.439189 0.833333
159 2A5 0.436975 0.857143
160 G A A A 0.43662 0.909091
161 COD 0.43662 0.802326
162 ADJ 0.435714 0.841463
163 YLC 0.434783 0.851852
164 YLB 0.434783 0.831325
165 U A G G 0.433566 0.921053
166 ATR 0.433333 0.90411
167 7MD 0.432836 0.851852
168 G5A 0.429752 0.790698
169 PO4 PO4 A A A A PO4 0.429688 0.943662
170 TAD 0.42963 0.873418
171 5AS 0.42735 0.770115
172 BTX 0.426573 0.831325
173 YLA 0.425532 0.831325
174 DSZ 0.425197 0.790698
175 NCN 0.424779 0.805556
176 UPA 0.42446 0.921053
177 VMS 0.424 0.8
178 54H 0.424 0.8
179 N0B 0.422819 0.853659
180 6AD 0.422764 0.85
181 AYB 0.422535 0.821429
182 7D3 0.422414 0.844156
183 YLY 0.421769 0.821429
184 TSB 0.420635 0.809524
185 ODP 0.41958 0.922078
186 AV2 0.419355 0.855263
187 FB0 0.419355 0.775281
188 A5A 0.419355 0.819277
189 NNR 0.419048 0.739726
190 A A A 0.418605 0.918919
191 LEU LMS 0.418605 0.793103
192 649 0.417266 0.775281
193 NMN AMP PO4 0.416667 0.933333
194 SSA 0.416 0.790698
195 P5A 0.415385 0.755556
196 LSS 0.414062 0.772727
197 A2R 0.412698 0.918919
198 52H 0.412698 0.790698
199 JB6 0.412214 0.896104
200 5N5 0.411215 0.783784
201 YSA 0.410448 0.811765
202 5CA 0.409449 0.790698
203 53H 0.409449 0.790698
204 ITT 0.408333 0.878378
205 7D4 0.408333 0.844156
206 NA7 0.407692 0.894737
207 5CD 0.407407 0.794521
208 0WD 0.406897 0.909091
209 A3P 0.40678 0.930556
210 AVV 0.40625 0.860759
211 RAB 0.40566 0.808219
212 ADN 0.40566 0.808219
213 XYA 0.40566 0.808219
214 FDA 0.405063 0.823529
215 GSU 0.40458 0.790698
216 7MC 0.404255 0.831325
217 NSS 0.403101 0.811765
218 6FA 0.402516 0.853659
219 NVA LMS 0.4 0.793103
220 PPS 0.4 0.817073
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IWJ; Ligand: NAD; Similar sites found: 76
This union binding pocket(no: 1) in the query (biounit: 3iwj.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3TDC 0EU 0.01468 0.44341 0.994036
2 4WCX MET 0.0001477 0.51526 1.25
3 4WOE ADP 0.01215 0.4159 1.59046
4 4R84 CSF 0.0007999 0.43667 1.78926
5 5MRH Q9Z 0.01214 0.41016 1.98807
6 4Z7X 3CX 0.02617 0.40062 2.52101
7 5LKC FUC GLA A2G 0.02362 0.40088 2.5974
8 4DQ2 BTX 0.005086 0.42429 2.7439
9 4ZTD ALA GLY ALA GLY ALA 0.01629 0.4008 2.7668
10 4BWL MN9 0.008093 0.42603 2.96053
11 3CBC DBS 0.01578 0.40271 3.0303
12 3BRE C2E 0.00916 0.42354 3.07263
13 1XXR MAN 0.006278 0.41861 3.10559
14 3QPB R1P 0.01541 0.4009 3.19149
15 3UYK 0CX 0.02211 0.4016 3.35917
16 2IZ1 ATR 0.01236 0.42012 3.37553
17 3QSB 743 0.001994 0.44358 3.37972
18 4X1B MLI 0.006094 0.41086 3.37972
19 3IES M24 0.01232 0.41253 3.57853
20 1R55 097 0.01273 0.40914 3.73832
21 1LCF OXL 0.00194 0.44728 3.77734
22 1PNO NAP 0.008676 0.41616 3.88889
23 1IK4 PGH 0.005222 0.41909 3.94737
24 2RDE C2E 0.002043 0.40989 3.98406
25 5DYO FLU 0.01328 0.41009 4.24528
26 2Z4T C5P 0.01605 0.40005 4.37376
27 3SAO DBH 0.01162 0.40397 4.375
28 3KYG 5GP 5GP 0.004425 0.40396 4.40529
29 4RYV ZEA 0.003302 0.43308 4.51613
30 2ZWI C5P 0.006962 0.41752 4.55764
31 2G30 ALA ALA PHE 0.0009203 0.40835 5.03876
32 3EFS BTN 0.002559 0.4147 5.15021
33 4YJK URA 0.01598 0.4002 5.15873
34 2X4Z X4Z 0.01164 0.41258 5.40541
35 1G4U AF3 0.01766 0.40405 5.43478
36 3WCS MAN NAG 0.0227 0.40088 5.51181
37 2RCU BUJ 0.03546 0.40507 5.76541
38 2WZ5 MET 0.002114 0.4336 5.88235
39 4XFM THE 0.02233 0.40481 5.96421
40 1OFL NGK GCD 0.004621 0.43407 6.02911
41 3RK0 AMP 0.009715 0.40645 6.75105
42 3NZ1 3NY 0.01844 0.41001 6.89655
43 1I7M CG 0.01213 0.41018 7.46269
44 1UYY BGC BGC 0.005747 0.43118 7.63359
45 2FKA BEF 0.01955 0.42317 7.75194
46 3AB4 LYS 0.01657 0.40347 7.86517
47 5CLO NS8 0.01965 0.40542 8.47458
48 1T36 U 0.000333 0.45132 9.14513
49 5KJW 53C 0.001423 0.46624 9.60187
50 1KZL CRM 0.002322 0.44041 9.61539
51 4XMF HSM 0.002288 0.4034 9.78261
52 2XG5 EC2 0.0001058 0.53614 10.4046
53 2XG5 EC5 0.0001058 0.53614 10.4046
54 2UWN SCR 0.02618 0.40086 10.6952
55 3H0L ADP 0.01597 0.40015 12.766
56 4Q3F TLA 0.0218 0.40079 13.6752
57 4JCA CIT 0.002107 0.43332 16.1677
58 4DSU BZI 0.001201 0.46913 16.4021
59 5FUI APY 0.001343 0.43325 21.2121
60 3IWD M2T 0.01675 0.4084 24.1935
61 5JFL NAD 0.000003295 0.45702 27.833
62 2CB8 MYA 0.01701 0.40949 29.8851
63 1EZ0 NAP 0.0000005874 0.47535 30.6163
64 2Y5D NAP 0.00000007435 0.51368 33.2008
65 4NS3 NAD 0.0000000006282 0.68938 36.4121
66 3HAZ NAD 0.00000000001134 0.60676 37.1769
67 5KF6 NAD 0.0000000000006571 0.61651 37.5746
68 4LH0 GLV 0.000000004573 0.7178 40.7555
69 4YWV SSN 0.0000001512 0.63649 43.0108
70 5UCD NAP 0.00000003332 0.53405 43.5449
71 4ZUL UN1 0.000000004071 0.54029 43.7376
72 4I3V NAD 0.0000000007463 0.54609 46.1066
73 4OE4 NAD 0.000000001367 0.67527 46.5209
74 3EFV NAD 0.0000001249 0.49509 47.1861
75 2BJK NAD 0.00000000001199 0.8344 47.9125
76 1T90 NAD 0.000000008817 0.69361 49.3827
Pocket No.: 2; Query (leader) PDB : 3IWJ; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3iwj.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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