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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;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
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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 1 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 1 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
Ligand no: 1; Ligand: NAD; Similar ligands found: 230
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NHD 0.821429 0.972222
3 NAP 0.811966 0.986111
4 NFD 0.791304 0.946667
5 NXX 0.765766 0.972603
6 DND 0.765766 0.972603
7 AMP NAD 0.74359 0.972222
8 ZID 0.737705 0.986111
9 NAQ 0.729508 0.934211
10 NAE 0.721311 0.959459
11 NA0 0.712 0.972603
12 TAP 0.704 0.921053
13 NDE 0.689922 0.972603
14 NAJ 0.683333 0.972222
15 NDC 0.679389 0.934211
16 NDO 0.674603 0.958904
17 N01 0.656 0.972222
18 CNA 0.642276 0.972603
19 NBP 0.621212 0.922078
20 8ID 0.609756 0.922078
21 A2D 0.576923 0.958333
22 ADP 0.575472 0.931507
23 NGD 0.574803 0.922078
24 BA3 0.566038 0.958333
25 M33 0.564815 0.918919
26 ADP PO3 0.563636 0.957747
27 B4P 0.560748 0.958333
28 AP5 0.560748 0.958333
29 AN2 0.555556 0.918919
30 AT4 0.555556 0.894737
31 GAP 0.553571 0.932432
32 OOB 0.551724 0.972222
33 CA0 0.550459 0.932432
34 9JJ 0.546053 0.898734
35 HEJ 0.545455 0.931507
36 ACP 0.545455 0.906667
37 ATP 0.545455 0.931507
38 DQV 0.544 0.972222
39 ADP ALF 0.54386 0.883117
40 ALF ADP 0.54386 0.883117
41 DAL AMP 0.543103 0.945205
42 APR 0.540541 0.931507
43 AQP 0.540541 0.931507
44 AR6 0.540541 0.931507
45 5FA 0.540541 0.931507
46 ADP VO4 0.53913 0.945205
47 VO4 ADP 0.53913 0.945205
48 AD9 0.535714 0.906667
49 SAP 0.535714 0.883117
50 AGS 0.535714 0.883117
51 WAQ 0.533333 0.896104
52 ABM 0.53271 0.905405
53 DLL 0.529412 0.972222
54 00A 0.529412 0.921053
55 ACQ 0.526316 0.906667
56 NJP 0.526316 0.959459
57 ANP 0.526316 0.906667
58 OAD 0.525 0.932432
59 ADX 0.522523 0.839506
60 5AL 0.521739 0.945205
61 A1R 0.521008 0.871795
62 9SN 0.520325 0.909091
63 A 0.518868 0.930556
64 AMP 0.518868 0.930556
65 50T 0.517857 0.893333
66 ATF 0.517241 0.894737
67 1ZZ 0.516393 0.851852
68 3OD 0.516393 0.932432
69 SON 0.513514 0.92
70 PRX 0.513274 0.881579
71 6YZ 0.512821 0.906667
72 SRP 0.512821 0.92
73 9X8 0.512397 0.883117
74 ADP BMA 0.512397 0.932432
75 3UK 0.512397 0.958904
76 MYR AMP 0.512195 0.851852
77 NAJ PZO 0.510949 0.909091
78 NMN 0.509434 0.875
79 A3R 0.508333 0.871795
80 B5V 0.508197 0.945946
81 AMP DBH 0.507937 0.906667
82 A22 0.504202 0.945205
83 ATP A A A 0.504 0.971831
84 B5M 0.504 0.933333
85 FA5 0.504 0.945946
86 8QN 0.5 0.945205
87 NAX 0.496183 0.886076
88 TYR AMP 0.496063 0.933333
89 PR8 0.495935 0.8625
90 AMO 0.495868 0.92
91 ADQ 0.495868 0.932432
92 4AD 0.495868 0.933333
93 PAJ 0.495868 0.873418
94 A12 0.495495 0.894737
95 AP2 0.495495 0.894737
96 AHZ 0.492308 0.851852
97 YAP 0.492063 0.933333
98 FYA 0.491935 0.918919
99 AHX 0.491803 0.884615
100 4UU 0.488372 0.933333
101 5SV 0.487603 0.8375
102 TAT 0.487179 0.894737
103 T99 0.487179 0.894737
104 APC 0.486957 0.894737
105 SRA 0.486239 0.881579
106 6V0 0.484848 0.909091
107 NAI 0.484848 0.921053
108 GTA 0.484615 0.898734
109 A A 0.483871 0.958333
110 LAD 0.483871 0.873418
111 AU1 0.482456 0.906667
112 F2R 0.481752 0.831325
113 OMR 0.481203 0.841463
114 TXE 0.481203 0.921053
115 AF3 ADP 3PG 0.481203 0.873418
116 LAQ 0.480916 0.851852
117 G3A 0.48062 0.909091
118 B5Y 0.480315 0.933333
119 NB8 0.48 0.884615
120 TXA 0.48 0.92
121 BIS 0.48 0.871795
122 ME8 0.48 0.851852
123 PTJ 0.48 0.884615
124 139 0.477941 0.886076
125 LPA AMP 0.477273 0.851852
126 AFH 0.476923 0.873418
127 AR6 AR6 0.476923 0.958333
128 G5P 0.476923 0.909091
129 ARG AMP 0.476923 0.841463
130 25L 0.47619 0.945205
131 NAJ PYZ 0.475524 0.864198
132 25A 0.47541 0.958333
133 9ZA 0.47541 0.896104
134 9ZD 0.47541 0.896104
135 DZD 0.47482 0.897436
136 TXD 0.473684 0.921053
137 4UV 0.472868 0.933333
138 TYM 0.470149 0.945946
139 RBY 0.470085 0.894737
140 ADV 0.470085 0.894737
141 4TA 0.467626 0.864198
142 48N 0.466165 0.884615
143 XAH 0.465116 0.851852
144 4UW 0.462687 0.897436
145 M24 0.461538 0.886076
146 80F 0.460993 0.853659
147 IOT 0.459854 0.821429
148 T5A 0.456522 0.853659
149 EAD 0.455782 0.886076
150 MAP 0.455285 0.883117
151 GA7 0.454545 0.894737
152 BT5 0.453901 0.821429
153 A4P 0.452555 0.833333
154 UP5 0.451852 0.933333
155 PAP 0.445378 0.917808
156 4TC 0.445255 0.909091
157 AP0 0.445255 0.884615
158 YLP 0.444444 0.831325
159 P1H 0.443709 0.864198
160 AOC 0.442478 0.810811
161 Z5A 0.439189 0.833333
162 LMS 0.4375 0.817073
163 2A5 0.436975 0.857143
164 A G 0.43662 0.921053
165 G A A A 0.43662 0.909091
166 COD 0.43662 0.802326
167 ADJ 0.435714 0.841463
168 YLB 0.434783 0.831325
169 YLC 0.434783 0.851852
170 U A G G 0.433566 0.921053
171 ATR 0.433333 0.90411
172 7MD 0.432836 0.851852
173 8X1 0.432 0.764045
174 G5A 0.429752 0.790698
175 PO4 PO4 A A A A PO4 0.429688 0.943662
176 TAD 0.42963 0.873418
177 5AS 0.42735 0.770115
178 BTX 0.426573 0.831325
179 YLA 0.425532 0.831325
180 DSZ 0.425197 0.790698
181 NCN 0.424779 0.805556
182 UPA 0.42446 0.921053
183 8PZ 0.424242 0.811765
184 VMS 0.424 0.8
185 54H 0.424 0.8
186 9K8 0.423077 0.744444
187 N0B 0.422819 0.853659
188 6AD 0.422764 0.85
189 AYB 0.422535 0.821429
190 7D3 0.422414 0.844156
191 YLY 0.421769 0.821429
192 TSB 0.420635 0.809524
193 ODP 0.41958 0.922078
194 AV2 0.419355 0.855263
195 FB0 0.419355 0.775281
196 A5A 0.419355 0.819277
197 NNR 0.419048 0.739726
198 A A A 0.418605 0.918919
199 U A 0.417808 0.946667
200 649 0.417266 0.775281
201 NMN AMP PO4 0.416667 0.933333
202 SSA 0.416 0.790698
203 P5A 0.415385 0.755556
204 LSS 0.414062 0.772727
205 A2R 0.412698 0.918919
206 52H 0.412698 0.790698
207 JB6 0.412214 0.896104
208 5N5 0.411215 0.783784
209 YSA 0.410448 0.811765
210 53H 0.409449 0.790698
211 5CA 0.409449 0.790698
212 ITT 0.408333 0.878378
213 7D4 0.408333 0.844156
214 NA7 0.407692 0.894737
215 LEU LMS 0.407692 0.784091
216 5CD 0.407407 0.794521
217 0WD 0.406897 0.909091
218 A3P 0.40678 0.930556
219 HFD 0.406504 0.883117
220 AVV 0.40625 0.860759
221 RAB 0.40566 0.808219
222 XYA 0.40566 0.808219
223 ADN 0.40566 0.808219
224 FDA 0.405063 0.823529
225 GSU 0.40458 0.790698
226 7MC 0.404255 0.831325
227 NSS 0.403101 0.811765
228 6FA 0.402516 0.853659
229 PPS 0.4 0.817073
230 NVA LMS 0.4 0.784091
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: 83
This union binding pocket(no: 1) in the query (biounit: 4oe4.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1PDZ PGA 1.38249
2 1OFL NGK GCD 1.4553
3 3KFL ME8 1.59574
4 5XDT MB3 1.94805
5 5XDT GDP 1.94805
6 5EY0 ILE 2.18978
7 4WCX MET 2.29167
8 1T36 U 2.35602
9 5L2R MLA 2.75862
10 4DFU QUE 2.79503
11 5KJW 53C 2.8103
12 3SJK LYS PRO VAL LEU ARG THR ALA 3.15789
13 5KWW 6YA 3.44828
14 5NM7 GLY 3.7594
15 5H3A UMP 3.88693
16 3QSB 743 4.09836
17 5NC1 NAG 4.64135
18 5CQG 55C 5
19 2B6N ALA PRO THR 5.03597
20 2WLG SOP 5.11628
21 6GNO XDI 5.18518
22 5OF1 SAL 5.2381
23 2G30 ALA ALA PHE 5.42636
24 2FKA BEF 5.42636
25 5LXT GTP 5.59441
26 4JCA CIT 6.58683
27 5G48 1FL 6.68449
28 4R84 CSF 7.35587
29 5OCG 9R5 7.40741
30 3EJ0 11X 7.65306
31 4MPO AMP 7.84314
32 1F9V ADP 8.06916
33 6FA4 D1W 8.09249
34 1KRR ACO 8.37438
35 2XG5 EC2 8.67052
36 2XG5 EC5 8.67052
37 3I3X U22 9.26641
38 4GLW NMN 10.1639
39 5N1X 8HH 11.0169
40 2NU8 COA 11.1111
41 1LSH PLD 11.5987
42 5JFL NAD 12.5954
43 3IWD M2T 13.2353
44 1I7M CG 13.4328
45 5TVF CGQ 18.8235
46 5DBV COA 22.4719
47 1EZ0 NAP 24.5098
48 2Y5D NAP 28.6517
49 3VZ3 NAP 29.7593
50 3VZ3 SSN 29.7593
51 4I3V NAD 31.7623
52 5IUW IAC 32.5862
53 5IUW NAD 32.5862
54 3HAZ NAD 34.3103
55 3EFV NAD 35.7143
56 6MVU K4V 36.0345
57 1KY8 NAP 36.7265
58 5KF6 NAD 38.2759
59 4I8P NAD 38.4615
60 4PXL NAD 39.1379
61 5N5S NAP 39.4175
62 4ZUL UN1 39.5712
63 5UCD NAP 39.8249
64 6FK3 PPI 40.1119
65 4PZ2 NAD 40.2622
66 3RHJ NAP 40.619
67 1T90 NAD 41.5638
68 5L13 6ZE 41.9729
69 5X5U NAD 41.9802
70 4YWV SSN 42.1505
71 2QE0 NAP 42.9474
72 3IWK NAD 43.9364
73 4A0M NAD 44.7581
74 3JZ4 NAP 44.9064
75 2WME NAP 45.9184
76 2WOX NDP 46.0123
77 4I9B NAD 46.4217
78 5L2M 6ZY 46.507
79 3IWJ NAD 46.5209
80 1O9J NAD 46.7066
81 6B5G CQY 47.2617
82 6B5G NAD 47.2617
83 2IMP NAI 47.8079
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: 90
This union binding pocket(no: 4) in the query (biounit: 4oe4.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4RF7 ARG 1.2069
2 5UY8 AMZ 1.37931
3 3HDY FAD 1.55172
4 3HDY GDU 1.55172
5 3HDY FDA 1.55172
6 3IES M24 1.63339
7 6GAS FAD 1.81269
8 2IU8 PLM 1.87166
9 2QIA U20 1.9084
10 2X6T NAP 1.96078
11 5MW4 5JU 2.39521
12 4B5P ACO 2.5
13 3RIY NAD 2.5641
14 2RKV COA 2.58621
15 4PIV NDP 2.58621
16 4OYA 1VE 2.76596
17 5BVE 4VG 2.77008
18 2RCU BUJ 2.93103
19 1REO FAD 3.10345
20 4ZTD ALA GLY ALA GLY ALA 3.16206
21 4M0R 644 3.16623
22 2IHK CSF 3.25815
23 5DB3 58Q 3.27198
24 5TS5 FAD 3.30579
25 4XTX 590 3.33333
26 3MN9 ATP 3.47594
27 5M3Z PLP 3.51759
28 6F7L FAD 3.61991
29 4JJF N2I 3.62069
30 4JJF FE9 3.62069
31 1I8T FAD 3.81471
32 5YJS SAL 3.84615
33 1D6H COA 4.13437
34 6G9I CXX 4.16667
35 5JKG 6LF 4.18006
36 1TT8 PHB 4.26829
37 6GAR FAD 4.58453
38 4A1O JLN 4.58891
39 1RJW ETF 4.71976
40 3V78 ET 4.80769
41 3VKX T3 4.98084
42 3SAO DBH 5
43 1SBR VIB 5
44 2D3Y DU 5.02283
45 1S7G NAD 5.13834
46 2FXU ATP 5.17241
47 2FF6 ATP 5.17241
48 3SJH LAR 5.17241
49 2FF3 ATP 5.17241
50 3SJH ATP 5.17241
51 4B1X ATP 5.17241
52 1KXP ATP 5.17241
53 5YPU ATP 5.17241
54 3MN5 ATP 5.17241
55 2A3Z ATP 5.17241
56 4USI ATP 5.19481
57 6CD1 PLS 5.27473
58 2I7C AAT 5.30035
59 4CBU ATP 5.51181
60 4CBX ATP 5.51181
61 1PFY MSP 5.62613
62 4DQ2 BTX 5.79268
63 2DRC MTX 6.28931
64 4XMF HSM 6.52174
65 3TY3 GGG 6.8306
66 1IID NHM 6.87204
67 3E85 BSU 6.96203
68 5XVG 8FX 7.16724
69 3TD3 GLY 7.31707
70 3EFS BTN 7.72532
71 1WPY BTN 8.08511
72 2DXU BT5 8.08511
73 2J9C ATP 9.2437
74 2J9D ADP 9.2437
75 3LXK MI1 10.0917
76 2YK7 CSF 10.7362
77 5YEE ATP 13.2353
78 3DZ6 M8E 13.4328
79 5ZZB ATP 13.9706
80 1V3S ATP 14.6552
81 2Q97 ATP 14.7287
82 4WO4 JLS 15
83 5ZZA ATP 18.1818
84 5O3Q CMP 18.3333
85 3U4L ATP 22.1429
86 2V51 ATP 25
87 2PAV ATP 33.813
88 2PBD ATP 33.813
89 4B1V LAB 40.625
90 4B1V ATP 40.625
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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