Receptor
PDB id Resolution Class Description Source Keywords
4OE4 2.17 Å EC: 1.2.1.88 CRYSTAL STRUCTURE OF YEAST ALDH4A1 COMPLEXED WITH NAD+ SACCHAROMYCES CEREVISIAE PUT2P ALDEHYDE DEHYDROGENASE ALDH4A1 ROSSMANN FOLD OXIDOREDUCTASE NAD MITOCHONDRIA
Ref.: STRUCTURAL STUDIES OF YEAST DELTA (1)-PYRROLINE-5-CARBOXYLATE DEHYDROGENASE (ALDH4A1) SITE FLEXIBILITY AND OLIGOMERIC STATE. BIOCHEMISTRY V. 53 1350 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD B:1000;
A:1000;
Valid;
Valid;
none;
none;
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663.425 C21 H27 N7 O14 P2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OE4 2.17 Å EC: 1.2.1.88 CRYSTAL STRUCTURE OF YEAST ALDH4A1 COMPLEXED WITH NAD+ SACCHAROMYCES CEREVISIAE PUT2P ALDEHYDE DEHYDROGENASE ALDH4A1 ROSSMANN FOLD OXIDOREDUCTASE NAD MITOCHONDRIA
Ref.: STRUCTURAL STUDIES OF YEAST DELTA (1)-PYRROLINE-5-CARBOXYLATE DEHYDROGENASE (ALDH4A1) SITE FLEXIBILITY AND OLIGOMERIC STATE. BIOCHEMISTRY V. 53 1350 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4OE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4OE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4NS3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 4IHI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 4JDC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 3V9L - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 4LH1 - MLA C3 H4 O4 C(C(=O)O)C....
6 4LH0 - GLV C2 H2 O3 C(=O)C(=O)....
7 3V9K - GLU C5 H9 N O4 C(CC(=O)O)....
8 4LH2 Ki = 58 mM SIN C4 H6 O4 C(CC(=O)O)....
9 4LH3 Ki = 30 mM GUA C5 H8 O4 C(CC(=O)O)....
10 4OE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAD; Similar ligands found: 251
No: Ligand ECFP6 Tc MDL keys Tc
1 NAD IBO 0.885714 0.985915
2 NAD TDB 0.885714 0.985915
3 A3D 0.872727 0.986111
4 NHD 0.821429 0.972222
5 NAP 0.811966 0.986111
6 NFD 0.791304 0.946667
7 DND 0.765766 0.972603
8 AMP NAD 0.74359 0.972222
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 NDE 0.689922 0.972603
15 NAJ 0.683333 0.972222
16 NDC 0.679389 0.934211
17 NDO 0.674603 0.958904
18 N01 0.656 0.972222
19 CNA 0.642276 0.972603
20 NBP 0.621212 0.922078
21 NAD BBN 0.609929 0.876543
22 8ID 0.609756 0.922078
23 NAD CJ3 0.601399 0.845238
24 ADP MG 0.584906 0.957747
25 ADP BEF 0.584906 0.957747
26 A2D 0.576923 0.958333
27 ADP 0.575472 0.931507
28 NGD 0.574803 0.922078
29 BA3 0.566038 0.958333
30 NAD NDT 0.565789 0.755319
31 M33 0.564815 0.918919
32 ADP PO3 0.563636 0.957747
33 ATP MG 0.563636 0.957747
34 AP5 0.560748 0.958333
35 B4P 0.560748 0.958333
36 BEF ADP 0.558559 0.931507
37 VO4 ADP 0.557522 0.932432
38 AT4 0.555556 0.894737
39 AN2 0.555556 0.918919
40 GAP 0.553571 0.932432
41 OOB 0.551724 0.972222
42 CA0 0.550459 0.932432
43 9JJ 0.546053 0.898734
44 ATP 0.545455 0.931507
45 HEJ 0.545455 0.931507
46 ACP 0.545455 0.906667
47 KG4 0.545455 0.932432
48 DQV 0.544 0.972222
49 ALF ADP 0.54386 0.883117
50 ANP MG 0.54386 0.945205
51 DAL AMP 0.543103 0.945205
52 8LQ 0.543103 0.92
53 AQP 0.540541 0.931507
54 APR 0.540541 0.931507
55 AR6 0.540541 0.931507
56 5FA 0.540541 0.931507
57 AGS 0.535714 0.883117
58 AD9 0.535714 0.906667
59 WAQ 0.533333 0.896104
60 ABM 0.53271 0.905405
61 45A 0.53271 0.905405
62 QA7 0.529915 0.907895
63 DLL 0.529412 0.972222
64 00A 0.529412 0.921053
65 AMP MG 0.528302 0.943662
66 ANP 0.526316 0.906667
67 NJP 0.526316 0.959459
68 ACQ 0.526316 0.906667
69 OAD 0.525 0.932432
70 ADX 0.522523 0.839506
71 8LE 0.521739 0.907895
72 5AL 0.521739 0.945205
73 A1R 0.521008 0.871795
74 9SN 0.520325 0.909091
75 A 0.518868 0.930556
76 AMP 0.518868 0.930556
77 50T 0.517857 0.893333
78 ATF 0.517241 0.894737
79 3OD 0.516393 0.932432
80 1ZZ 0.516393 0.851852
81 SON 0.513514 0.92
82 PRX 0.513274 0.881579
83 SRP 0.512821 0.92
84 8LH 0.512821 0.92
85 6YZ 0.512821 0.906667
86 3UK 0.512397 0.958904
87 9X8 0.512397 0.883117
88 ADP BMA 0.512397 0.932432
89 MYR AMP 0.512195 0.851852
90 NAJ PZO 0.510949 0.909091
91 NMN 0.509434 0.875
92 HQG 0.508475 0.918919
93 A3R 0.508333 0.871795
94 B5V 0.508197 0.945946
95 AMP DBH 0.507937 0.906667
96 A22 0.504202 0.945205
97 JNT 0.504132 0.906667
98 FA5 0.504 0.945946
99 ATP A 0.504 0.971831
100 ATP A A A 0.504 0.971831
101 B5M 0.504 0.933333
102 8QN 0.5 0.945205
103 NAX 0.496183 0.886076
104 PR8 0.495935 0.8625
105 ADQ 0.495868 0.932432
106 AMO 0.495868 0.92
107 4AD 0.495868 0.933333
108 PAJ 0.495868 0.873418
109 V2G 0.495726 0.884615
110 APC MG 0.495652 0.931507
111 A12 0.495495 0.894737
112 AP2 0.495495 0.894737
113 ALF ADP 3PG 0.492424 0.873418
114 AHZ 0.492308 0.851852
115 FYA 0.491935 0.918919
116 AHX 0.491803 0.884615
117 4UU 0.488372 0.933333
118 5SV 0.487603 0.8375
119 T99 0.487179 0.894737
120 TAT 0.487179 0.894737
121 APC 0.486957 0.894737
122 SRA 0.486239 0.881579
123 6V0 0.484848 0.909091
124 NAI 0.484848 0.921053
125 GTA 0.484615 0.898734
126 LAD 0.483871 0.873418
127 AU1 0.482456 0.906667
128 F2R 0.481752 0.831325
129 TXE 0.481203 0.921053
130 OMR 0.481203 0.841463
131 AF3 ADP 3PG 0.481203 0.873418
132 LAQ 0.480916 0.851852
133 G3A 0.48062 0.909091
134 B5Y 0.480315 0.933333
135 NB8 0.48 0.884615
136 TXA 0.48 0.92
137 BIS 0.48 0.871795
138 PTJ 0.48 0.884615
139 ME8 0.48 0.851852
140 139 0.477941 0.886076
141 LPA AMP 0.477273 0.851852
142 G5P 0.476923 0.909091
143 AFH 0.476923 0.873418
144 AR6 AR6 0.476923 0.958333
145 ARG AMP 0.476923 0.841463
146 25L 0.47619 0.945205
147 NAJ PYZ 0.475524 0.864198
148 9ZA 0.47541 0.896104
149 9ZD 0.47541 0.896104
150 OZV 0.47541 0.931507
151 25A 0.47541 0.958333
152 DZD 0.47482 0.897436
153 TXD 0.473684 0.921053
154 4UV 0.472868 0.933333
155 TYM 0.470149 0.945946
156 ADV 0.470085 0.894737
157 RBY 0.470085 0.894737
158 A7R 0.469231 0.857143
159 KMQ 0.46875 0.894737
160 4TA 0.467626 0.864198
161 48N 0.466165 0.884615
162 XAH 0.465116 0.851852
163 4UW 0.462687 0.897436
164 M24 0.461538 0.886076
165 80F 0.460993 0.853659
166 IOT 0.459854 0.821429
167 T5A 0.456522 0.853659
168 L3W 0.455882 0.92
169 EAD 0.455782 0.886076
170 MAP 0.455285 0.883117
171 GA7 0.454545 0.894737
172 BT5 0.453901 0.821429
173 A4P 0.452555 0.833333
174 UP5 0.451852 0.933333
175 PAP 0.445378 0.917808
176 AP0 0.445255 0.884615
177 4TC 0.445255 0.909091
178 YLP 0.444444 0.831325
179 P1H 0.443709 0.864198
180 AOC 0.442478 0.810811
181 Z5A 0.439189 0.833333
182 LMS 0.4375 0.817073
183 2A5 0.436975 0.857143
184 COD 0.43662 0.802326
185 ADJ 0.435714 0.841463
186 YLC 0.434783 0.851852
187 YLB 0.434783 0.831325
188 ATR 0.433333 0.90411
189 7MD 0.432836 0.851852
190 8X1 0.432 0.764045
191 G5A 0.429752 0.790698
192 PO4 PO4 A A A A PO4 0.429688 0.943662
193 TAD 0.42963 0.873418
194 D4F 0.428571 0.875
195 5AS 0.42735 0.770115
196 BTX 0.426573 0.831325
197 YLA 0.425532 0.831325
198 DSZ 0.425197 0.790698
199 NCN 0.424779 0.805556
200 UPA 0.42446 0.921053
201 8PZ 0.424242 0.811765
202 VMS 0.424 0.8
203 54H 0.424 0.8
204 9K8 0.423077 0.744444
205 N0B 0.422819 0.853659
206 6AD 0.422764 0.85
207 AYB 0.422535 0.821429
208 7D3 0.422414 0.844156
209 YLY 0.421769 0.821429
210 TSB 0.420635 0.809524
211 ODP 0.41958 0.922078
212 A5A 0.419355 0.819277
213 FB0 0.419355 0.775281
214 AV2 0.419355 0.855263
215 NNR 0.419048 0.739726
216 LEU LMS 0.418605 0.761364
217 649 0.417266 0.775281
218 H1Q 0.416667 0.917808
219 NMN AMP PO4 0.416667 0.933333
220 SSA 0.416 0.790698
221 P5A 0.415385 0.755556
222 LSS 0.414062 0.772727
223 52H 0.412698 0.790698
224 A2R 0.412698 0.918919
225 JB6 0.412214 0.896104
226 5N5 0.411215 0.783784
227 YSA 0.410448 0.811765
228 B1U 0.410448 0.786517
229 53H 0.409449 0.790698
230 5CA 0.409449 0.790698
231 ITT 0.408333 0.878378
232 7D4 0.408333 0.844156
233 NA7 0.407692 0.894737
234 5CD 0.407407 0.794521
235 0WD 0.406897 0.909091
236 A3P 0.40678 0.930556
237 HFD 0.406504 0.883117
238 JSQ 0.406504 0.883117
239 AVV 0.40625 0.860759
240 RAB 0.40566 0.808219
241 XYA 0.40566 0.808219
242 ADN 0.40566 0.808219
243 FDA 0.405063 0.823529
244 CUU 0.404959 0.905405
245 V47 0.404762 0.821918
246 GSU 0.40458 0.790698
247 7MC 0.404255 0.831325
248 NSS 0.403101 0.811765
249 6FA 0.402516 0.853659
250 PPS 0.4 0.817073
251 NVA LMS 0.4 0.784091
Similar Ligands (3D)
Ligand no: 1; Ligand: NAD; Similar ligands found: 4
No: Ligand Similarity coefficient
1 NAD 1.0000
2 NDP 0.9403
3 TXP 0.8813
4 NZQ 0.8708
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OE4; Ligand: NAD; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 4oe4.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3VZ3 NAP 29.7593
2 3VZ3 SSN 29.7593
3 3VZ3 SSN 29.7593
4 3VZ3 NAP 29.7593
5 4I3V NAD 31.7623
6 4I3V NAD 31.7623
7 4I3V NAD 31.7623
8 4I3V NAD 31.7623
9 4I3V NAD 31.7623
10 4I3V NAD 31.7623
11 4I3V NAD 31.7623
12 5IUW IAC 32.5862
13 5IUW NAD 32.5862
14 5IUW IAC 32.5862
15 5IUW NAD 32.5862
16 3HAZ NAD 34.3103
17 3HAZ NAD 34.3103
18 1KY8 NAP 36.7265
19 4I8P NAD 38.4615
20 4I8P NAD 38.4615
21 4PXL NAD 39.1379
22 5N5S NAP 39.4175
23 5N5S NAP 39.4175
24 6O4C NAD 39.5712
25 6O4C NAD 39.5712
26 6O4C NAD 39.5712
27 6O4C NAD 39.5712
28 6O4C NAD 39.5712
29 6O4C NAD 39.5712
30 6O4C NAD 39.5712
31 6O4C NAD 39.5712
32 4PZ2 NAD 40.2622
33 4PZ2 NAD 40.2622
34 4PZ2 NAD 40.2622
35 4PZ2 NAD 40.2622
36 3RHJ NAP 40.619
37 3RHJ NAP 40.619
38 3RHJ NAP 40.619
39 3RHJ NAP 40.619
40 1T90 NAD 41.5638
41 1T90 NAD 41.5638
42 1T90 NAD 41.5638
43 1T90 NAD 41.5638
44 5L13 6ZE 41.9729
45 5L13 6ZE 41.9729
46 5L13 6ZE 41.9729
47 5L13 6ZE 41.9729
48 5L13 6ZE 41.9729
49 5L13 6ZE 41.9729
50 5L13 6ZE 41.9729
51 5L13 6ZE 41.9729
52 6UFP NAD 42.5887
53 6X99 DPR 42.5887
54 6X99 DPR 42.5887
55 6UFP NAD 42.5887
56 6X99 DPR 42.5887
57 6X99 DPR 42.5887
58 2QE0 NAP 42.9474
59 2QE0 NAP 42.9474
60 2QE0 NAP 42.9474
61 2QE0 NAP 42.9474
62 4A0M NAD 44.7581
63 4A0M NAD 44.7581
64 4A0M NAD 44.7581
65 4A0M NAD 44.7581
66 1WNB NAI 44.8485
67 1WNB NAI 44.8485
68 1WNB NAI 44.8485
69 1WNB NAI 44.8485
70 3JZ4 NAP 44.9064
71 3JZ4 NAP 44.9064
72 6J76 NAP 45.2869
73 6J76 NAP 45.2869
74 2WOX NDP 46.0123
75 2WOX NDP 46.0123
76 2WOX NDP 46.0123
77 2WOX NDP 46.0123
78 6B5G NAD 47.2617
79 6B5G CQY 47.2617
80 6DUM NAI 47.505
81 6DUM A5Y 47.505
Pocket No.: 2; Query (leader) PDB : 4OE4; Ligand: NAD; 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: 4oe4.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4OE4; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4oe4.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4OE4; Ligand: NAD; Similar sites found with APoc: 76
This union binding pocket(no: 4) in the query (biounit: 4oe4.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4I3V NAD 31.7623
2 4I3V NAD 31.7623
3 4I3V NAD 31.7623
4 4I3V NAD 31.7623
5 4I3V NAD 31.7623
6 4I3V NAD 31.7623
7 4I3V NAD 31.7623
8 5IUW IAC 32.5862
9 5IUW NAD 32.5862
10 5IUW NAD 32.5862
11 5IUW IAC 32.5862
12 3HAZ NAD 34.3103
13 3HAZ NAD 34.3103
14 1KY8 NAP 36.7265
15 4I8P NAD 38.4615
16 4I8P NAD 38.4615
17 4PXL NAD 39.1379
18 4PXL NAD 39.1379
19 5N5S NAP 39.4175
20 5N5S NAP 39.4175
21 6O4C NAD 39.5712
22 6O4C NAD 39.5712
23 6O4C NAD 39.5712
24 6O4C NAD 39.5712
25 6O4C NAD 39.5712
26 6O4C NAD 39.5712
27 6O4C NAD 39.5712
28 4PZ2 NAD 40.2622
29 4PZ2 NAD 40.2622
30 4PZ2 NAD 40.2622
31 4PZ2 NAD 40.2622
32 3RHJ NAP 40.619
33 3RHJ NAP 40.619
34 3RHJ NAP 40.619
35 3RHJ NAP 40.619
36 1T90 NAD 41.5638
37 1T90 NAD 41.5638
38 1T90 NAD 41.5638
39 1T90 NAD 41.5638
40 6UFP NAD 42.5887
41 6X99 DPR 42.5887
42 6X99 DPR 42.5887
43 6UFP NAD 42.5887
44 6X99 DPR 42.5887
45 6X99 DPR 42.5887
46 2QE0 NAP 42.9474
47 2QE0 NAP 42.9474
48 2QE0 NAP 42.9474
49 2QE0 NAP 42.9474
50 4A0M NAD 44.7581
51 4A0M NAD 44.7581
52 4A0M NAD 44.7581
53 4A0M NAD 44.7581
54 1WNB NAI 44.8485
55 1WNB NAI 44.8485
56 1WNB NAI 44.8485
57 1WNB NAI 44.8485
58 1WNB NAI 44.8485
59 1WNB NAI 44.8485
60 1WNB NAI 44.8485
61 1WNB NAI 44.8485
62 3JZ4 NAP 44.9064
63 3JZ4 NAP 44.9064
64 3JZ4 NAP 44.9064
65 3JZ4 NAP 44.9064
66 6J76 NAP 45.2869
67 6J76 NAP 45.2869
68 2WME NAP 45.9184
69 2WOX NDP 46.0123
70 4I9B NAD 46.4217
71 4I9B NAD 46.4217
72 3IWJ NAD 46.5209
73 3IWJ NAD 46.5209
74 6DUM NAI 47.505
75 6DUM A5Y 47.505
76 2IMP NAI 47.8079
Pocket No.: 5; Query (leader) PDB : 4OE4; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4oe4.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4OE4; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4oe4.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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