Receptor
PDB id Resolution Class Description Source Keywords
4I8P 1.95 Å EC: 1.2.1.19 CRYSTAL STRUCTURE OF AMINOALDEHYDE DEHYDROGENASE 1A FROM ZEA (ZMAMADH1A) ZEA MAYS ALDH10 FAMILY FOLD OXIDOREDUCTASE
Ref.: PLANT ALDH10 FAMILY: IDENTIFYING CRITICAL RESIDUES SUBSTRATE SPECIFICITY AND TRAPPING A THIOHEMIACETAL INTERMEDIATE. J.BIOL.CHEM. V. 288 9491 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:604;
B:604;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NAD B:601;
A:601;
Valid;
Valid;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
NA A:602;
B:602;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
GOL A:603;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PEG B:603;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I8P 1.95 Å EC: 1.2.1.19 CRYSTAL STRUCTURE OF AMINOALDEHYDE DEHYDROGENASE 1A FROM ZEA (ZMAMADH1A) ZEA MAYS ALDH10 FAMILY FOLD OXIDOREDUCTASE
Ref.: PLANT ALDH10 FAMILY: IDENTIFYING CRITICAL RESIDUES SUBSTRATE SPECIFICITY AND TRAPPING A THIOHEMIACETAL INTERMEDIATE. J.BIOL.CHEM. V. 288 9491 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4I8P - 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 (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5AC1 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
2 5L2O ic50 = 0.76 uM 6ZW C14 H17 N O2 CCN(CC)c1c....
3 5L2N ic50 = 2.8 uM 6ZU C18 H16 O5 S CC1=C(C(=O....
4 1BXS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 5ABM - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
6 5L2M Ki = 170 nM 6ZY C22 H25 N O4 Cc1c(oc2c1....
7 4X4L ic50 = 4.6 uM 3XG C21 H25 N3 O3 S2 CCOC(=O)CS....
8 5AC0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 4WP7 ic50 = 0.8 uM 3SR C22 H30 N6 O4 CC(C)CCn1c....
10 4WB9 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
11 4WPN ic50 = 0.21 uM 3ST C19 H30 N6 O3 CC(C)CCn1c....
12 5AC2 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
13 4I9B - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 5N5S Kd = 31 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 4PZ2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 1WNB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
17 3IWK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 4A0M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 4GNZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
20 3RHR Kd = 5.7 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
21 3RHJ Kd = 0.0073 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
22 4GO2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
23 2O2R - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 3RHL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
25 3RHO Kd = 0.26 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 3RHQ Kd = 9.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 2O2Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 3JZ4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 1O01 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
30 2ONM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 2VLE - DZN C21 H20 O9 c1cc(ccc1C....
32 3INL - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
33 3SZ9 - I3E C11 H14 O CCc1ccc(cc....
34 4FR8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 1O04 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 3INJ - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
37 2ONP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 1O02 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 5L13 Ki = 19 nM 6ZE C17 H18 O3 CCCC1=C(c2....
40 1NZX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 4KWG ic50 = 2.4 uM 2AK C9 H6 Br N O2 Cc1cc2c(c(....
42 4KWF ic50 = 82 uM 3AK C15 H11 N O2 c1ccc(cc1)....
43 4FQF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
44 1NZZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 5X5U - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 2W8Q - SIN C4 H6 O4 O=C([O-])C....
47 2W8R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
48 2IMP - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
49 3ZQA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50 1O9J - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
51 4I8P - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 1T90 - 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 : 4I8P; Ligand: NAD; Similar sites found: 102
This union binding pocket(no: 1) in the query (biounit: 4i8p.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4FFG 0U8 0.006498 0.44986 1.62602
2 1BW9 PPY 0.0221 0.4059 1.68539
3 1C1X HFA 0.01966 0.41194 1.69014
4 4UMA GZ3 0.03814 0.40082 1.7094
5 1ZQ9 SAM 0.01692 0.40186 2.10526
6 3W6X HZP 0.04174 0.40544 2.18341
7 3HUN ZZ7 0.02222 0.42311 2.20751
8 5L2R MLA 0.04325 0.40857 2.30769
9 5IFK HPA 0.008197 0.44922 2.5
10 1W0O SIA 0.03516 0.409 2.5
11 3B6O TMP 0.03595 0.40973 2.83401
12 5MRH Q9Z 0.03415 0.407 2.88462
13 5KJW 53C 0.002914 0.47114 3.0445
14 3BRE C2E 0.03982 0.40656 3.07263
15 1T36 U 0.00393 0.43096 3.26923
16 2XYA 7L4 0.009024 0.4316 3.2967
17 2O1C PPV 0.04931 0.41645 3.33333
18 1RYD GLC 0.02825 0.4168 3.35917
19 4YJK URA 0.02383 0.41127 3.57143
20 2B6N ALA PRO THR 0.04259 0.40679 3.59712
21 1KYQ NAD 0.01661 0.40532 3.64964
22 2ZL7 FUC GAL NGA 0.0479 0.40461 3.72881
23 2ZWI C5P 0.006199 0.44138 3.75335
24 3JQA DX4 0.02597 0.42642 3.81944
25 1I0B PEL 0.0215 0.43495 3.91566
26 1IK4 PGH 0.008861 0.42929 3.94737
27 1OFL NGK GCD 0.0127 0.4256 3.9501
28 1VMK GUN 0.009387 0.446 3.97112
29 5J8O 6GZ 0.01445 0.41147 4.03226
30 3CBC DBS 0.01654 0.42202 4.0404
31 3TFC PEP 0.04708 0.40333 4.15584
32 3DOO SKM 0.02917 0.40721 4.23077
33 4WCX MET 0.0002935 0.52706 4.375
34 3AB4 LYS 0.03299 0.4006 4.49438
35 3NZ1 3NY 0.04742 0.40509 4.5977
36 5LKC FUC GLA A2G 0.03309 0.40427 4.61538
37 3QSB 743 0.001896 0.46764 4.64481
38 4K3P ACE GLN LEU ALA LEU PHE 0.007148 0.41578 4.64481
39 2X1E X1E 0.01036 0.43344 4.7619
40 3ESS 18N 0.04042 0.41016 4.78261
41 4NV1 TYD 0.02957 0.4128 4.93827
42 3EFS BTN 0.007328 0.41856 5.15021
43 2WZ5 MET 0.003675 0.43716 5.88235
44 2HXW FLC 0.04374 0.40508 5.90717
45 1SES AMP 0.02089 0.4183 5.93824
46 1YP1 LYS ASN LEU 0.0273 0.41624 5.94059
47 4WOE ADP 0.02911 0.41543 6.15385
48 4RT1 C2E 0.01806 0.40682 6.25
49 1Y7P RIP 0.006135 0.40172 6.27803
50 1V84 GAL NDG 0.04456 0.40464 6.32411
51 3QPB URA 0.03612 0.41018 6.38298
52 2QJY UQ2 0.04916 0.40388 6.41711
53 5EXK MET 0.04499 0.40587 6.64653
54 3RF4 FUN 0.02926 0.41461 6.89655
55 1FHX 4IP 0.04902 0.40237 6.97674
56 1HE1 AF3 0.0258 0.41757 7.40741
57 1I7M CG 0.02454 0.41461 7.46269
58 3DZ6 M8E 0.01106 0.41036 7.46269
59 2Z4T C5P 0.02112 0.41409 7.58755
60 4JCA CIT 0.01741 0.41192 7.78443
61 2Q1A 2KT 0.03703 0.40877 8.19113
62 4V3C C 0.0146 0.41127 8.50515
63 1R55 097 0.006591 0.44461 8.8785
64 4QAR ADE 0.01897 0.40916 8.95522
65 1KZL CRM 0.01124 0.42816 9.13461
66 2JE7 XMM 0.01842 0.4255 9.20502
67 4DSU BZI 0.02854 0.41266 9.52381
68 2XG5 EC2 0.0003271 0.52837 9.63303
69 2XG5 EC5 0.0003271 0.52837 9.63303
70 1KAE NAD 0.02326 0.40827 9.67742
71 1WDK NAD 0.008903 0.40272 10.1923
72 3WCS MAN NAG GAL 0.008804 0.43359 10.2362
73 3WCS MAN NAG 0.03825 0.40827 10.2362
74 1M26 GAL A2G 0.02906 0.41035 10.5263
75 5MX4 HPA 0.01493 0.43009 11.1588
76 3KYF 5GP 5GP 0.03544 0.40248 11.2554
77 3OQJ 3CX 0.03672 0.40168 11.284
78 1VBO MAN MAN MAN 0.005583 0.45417 11.4094
79 1LTT GAL BGC 0.01887 0.40289 11.6505
80 5C83 4YN 0.02179 0.41733 12.7273
81 3RK0 AMP 0.004478 0.44408 14.7679
82 1UYY BGC BGC 0.008806 0.44276 15.2672
83 5DYO FLU 0.03783 0.40768 22.4771
84 5JFL NAD 0.00000002692 0.60438 25
85 1EZ0 NAP 0.00000001833 0.59932 28.2692
86 3IWD M2T 0.04387 0.40057 30.6452
87 3HAZ NAD 0.00000000000001299 0.83966 37.1154
88 4NS3 NAD 0.000000001992 0.71861 37.3077
89 2Y5D NAP 0.0000000006523 0.67405 37.3077
90 5KF6 NAD 0.000000000000009548 0.82593 37.8846
91 4OE4 NAD 0.0000000005169 0.74537 38.4615
92 4LH0 GLV 0.00000000002674 0.69912 40.9615
93 4ZUL UN1 0.000000001856 0.64294 40.9615
94 5UCD NAP 0.000000000007763 0.75852 42.4508
95 5U0L 8YP 0.0479 0.40614 42.5
96 4YWV SSN 0.000000001456 0.61602 43.4409
97 4I3V NAD 0.0000000000003989 0.77434 43.8462
98 3EFV NAD 0.000000000006388 0.74497 44.1558
99 3VZ3 NAP 0.0000000000252 0.70675 44.639
100 3VZ3 SSN 0.0000000003973 0.63008 44.639
101 1KY8 NAP 0.0000000000002668 0.68034 44.7106
102 2BJK NAD 0.000000000000007216 0.8245 45.3488
Pocket No.: 2; Query (leader) PDB : 4I8P; 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: 4i8p.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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