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Receptor
PDB id Resolution Class Description Source Keywords
6MVU 1.49 Å EC: 1.-.-.- STRUCTURE OF A BACTERIAL ALDH16 ACTIVE SITE MUTANT C295A COM WITH P-NITROPHENYLACETATE LOKTANELLA SP. 3ANDIMAR09 ALDEHYDE DEHYDROGENASE ALDH16 NAD OXIDOREDUCTASE ROSSMAN
Ref.: CRYSTAL STRUCTURE OF ALDEHYDE DEHYDROGENASE 16 REVE TRANS-HIERARCHICAL STRUCTURAL SIMILARITY AND A NEW J. MOL. BIOL. 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:802;
B:802;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 B:804;
A:804;
B:803;
A:805;
B:805;
A:803;
A:806;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
K4V B:801;
A:801;
Valid;
Valid;
none;
none;
submit data
181.145 C8 H7 N O4 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6MVU 1.49 Å EC: 1.-.-.- STRUCTURE OF A BACTERIAL ALDH16 ACTIVE SITE MUTANT C295A COM WITH P-NITROPHENYLACETATE LOKTANELLA SP. 3ANDIMAR09 ALDEHYDE DEHYDROGENASE ALDH16 NAD OXIDOREDUCTASE ROSSMAN
Ref.: CRYSTAL STRUCTURE OF ALDEHYDE DEHYDROGENASE 16 REVE TRANS-HIERARCHICAL STRUCTURAL SIMILARITY AND A NEW J. MOL. BIOL. 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 6MVU - K4V C8 H7 N O4 CC(=O)Oc1c....
2 6MVS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 6MVT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 6MVU - K4V C8 H7 N O4 CC(=O)Oc1c....
2 6MVS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 6MVT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 6MVU - K4V C8 H7 N O4 CC(=O)Oc1c....
2 6MVS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 6MVT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: K4V; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 K4V 1 1
2 PNP 0.44186 0.790698
3 4NP 0.439024 0.75
4 4NS 0.439024 0.66
5 B4N 0.418605 0.717391
6 4NB 0.4 0.837838
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6MVU; Ligand: K4V; Similar sites found with APoc: 153
This union binding pocket(no: 1) in the query (biounit: 6mvu.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1UO4 PIH None
3 4WG0 CHD None
4 4R84 CSF 0.795229
5 1EWK GLU 1.02041
6 4RF7 ARG 1.39276
7 3NB0 G6P 1.51724
8 4NZF ARB 1.5625
9 5MRH Q9Z 1.58046
10 3KCC CMP 1.92308
11 4XFR CIT 2.08605
12 3NKS ACJ 2.09644
13 3AJ6 NGA 2.0979
14 4RLQ 3SK 2.11946
15 1Q8A HCS 2.12014
16 3BOF HCS 2.12014
17 2IU8 PLM 2.13904
18 4LH7 NMN 2.16718
19 3WBZ ATP 2.21402
20 2WDA L42 2.22222
21 5L2R MLA 2.31788
22 5KJW 53C 2.34192
23 3TDC 0EU 2.3622
24 3LJU IP9 2.59067
25 5FPN KYD 2.65625
26 6I6X H6B 2.71132
27 3NIP 16D 2.76074
28 5KWW 6YA 2.8169
29 5CX6 CDP 2.83688
30 5IM3 DTP 2.86832
31 1T36 U 2.87958
32 6AYU F6P 2.88184
33 4UP4 GAL NAG 2.99252
34 2HHP FLC 3.01887
35 1RYD GLC 3.10078
36 3SAO DBH 3.125
37 4DFU QUE 3.12907
38 4G86 BNT 3.16901
39 5G48 1FL 3.20856
40 4MSG 2C6 3.22581
41 5MB4 NAG 3.2419
42 4RW3 TDA 3.31126
43 4PTN PYR 3.49854
44 1SDW IYT 3.50318
45 3TTZ 07N 3.53535
46 2YK7 CSF 3.68098
47 2XCU C5P 3.74332
48 2J0W ASP 3.78619
49 5F6U 5VK 3.82166
50 5YJS SAL 3.84615
51 5EXK MET 3.92749
52 5OQW A4E 3.93701
53 1IK4 PGH 3.94737
54 4CNK MEU 4.04172
55 6FA4 D1W 4.04624
56 2Z48 NGA 4.16667
57 1JGS SAL 4.34783
58 5Y4R C2E 4.42177
59 1I7M CG 4.47761
60 1F9V ADP 4.61095
61 2VL1 GLY GLY 4.64135
62 3SJK LYS PRO VAL LEU ARG THR ALA 4.73684
63 3BRE C2E 4.7486
64 1VKF CIT 4.78723
65 2IVD ACJ 4.81172
66 2VWA PTY 4.9505
67 4WCX MET 5
68 5M6N 7H9 5.08475
69 1R55 097 5.14019
70 6GNO XDI 5.18518
71 3TY3 GGG 5.19126
72 1UYY BGC BGC 5.34351
73 5KAX RHQ 5.42169
74 1MID LAP 5.49451
75 5N26 CPT 5.49451
76 1SBR VIB 5.5
77 1UY4 XYP XYP XYP XYP 5.51724
78 1RZU ADP 5.56701
79 2RDE C2E 5.57769
80 4RYV ZEA 5.80645
81 1M2Z BOG 5.83658
82 6DND PLP 5.83942
83 3QPB R1P 6.02837
84 3S5W ONH 6.2635
85 1GXS BEZ 6.32911
86 1L0I PSR 6.41026
87 2UWN SCR 6.41711
88 4DDY DN6 6.46388
89 4C1K PEP 6.87023
90 4QO5 NAG 6.90979
91 3KO0 TFP 6.93069
92 5A9A UTP 6.99588
93 2NU8 COA 7.2165
94 2X1E X1E 7.28291
95 3KYQ DPV 7.53769
96 3AQT RCO 7.7551
97 3CF6 SP1 7.78443
98 1MT1 AG2 7.9646
99 1N13 AG2 7.9646
100 1ELI PYC 7.96915
101 1UNQ 4IP 8
102 2QQC AG2 8.03571
103 4PEG 5GP 8.05556
104 5X80 SAL 8.125
105 4TQK NAG 8.12808
106 3RMK BML 8.13008
107 3EJ0 11X 8.16327
108 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 8.16327
109 4A7W GTP 8.33333
110 4M3P HCS 8.37438
111 1L5Y BEF 8.3871
112 3KP6 SAL 8.60927
113 1U4L H1S 8.82353
114 4QAR ADE 8.95522
115 4MG9 27K 9.41177
116 4MGD 27N 9.41177
117 1ZEI CRS 9.43396
118 3EFS BTN 9.44206
119 4TV1 36M 9.56175
120 1OFL NGK GCD 9.56341
121 2D3Y DU 9.58904
122 3TD3 GLY 9.7561
123 3IWD M2T 10.2941
124 4F97 GDP 11.4688
125 1KZL CRM 11.5385
126 1EZ0 NAP 11.5686
127 3C8F MT2 12.6531
128 2XG5 EC5 12.7168
129 2XG5 EC2 12.7168
130 5YX4 HCC 13.7931
131 5TVF CGQ 14.1176
132 5NM7 GLY 14.6617
133 4DD8 BAT 15.8654
134 5FUI APY 18.1818
135 5KF6 NAD 20.5997
136 4NS3 NAD 25.9325
137 3HAZ NAD 26.3364
138 2Y5D NAP 29.7753
139 4LH0 GLV 33.3925
140 5UCD NAP 35.0109
141 4I3V NAD 35.6557
142 4OE4 NAD 36.0345
143 4ZUL UN1 43.0799
144 6FK3 PPI 43.6567
145 1KY8 NAP 45.1098
146 2BJK NAD 45.3488
147 2QE0 NAP 46.1053
148 5X5U NAD 46.5347
149 3EFV NAD 46.9697
150 1T90 NAD 47.9424
151 4PZ2 NAD 48.5019
152 3IWJ NAD 48.9066
153 4I8P NAD 49.0385
Pocket No.: 2; Query (leader) PDB : 6MVU; Ligand: K4V; Similar sites found with APoc: 302
This union binding pocket(no: 2) in the query (biounit: 6mvu.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3RUV ANP 0.92081
2 1NP7 FAD 1.02249
3 5K8B PDG 1.24069
4 3DR4 G4M 1.27877
5 4JNE ATP 1.31579
6 4B9Q ATP 1.32231
7 5K7K 6RJ 1.46751
8 5X2Z 3LM 1.50754
9 4DV8 0LX 1.52091
10 5ZM0 FAD 1.57171
11 3EWC MCF 1.61725
12 5F2T PLM 1.62338
13 6D6Y SAH 1.72084
14 5B0I BOG 1.74927
15 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 1.75439
16 3B1M KRC 1.76678
17 4HEE 14R 1.77305
18 1VBJ NAP 1.77936
19 3WCA FPS 1.91781
20 4KRG SAH 1.93133
21 1YOK P6L 1.95312
22 5UY8 AMZ 1.99667
23 4U63 FAD 2.00803
24 5UNJ RJW 2.04082
25 4ZBR NPS 2.05832
26 5E1M SAH 2.07469
27 5E1M PRO PRO LYS ARG ILE ALA 2.07469
28 1DNP FAD 2.12314
29 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 2.12766
30 2RCU BUJ 2.14395
31 4XF6 INS 2.1978
32 4XF6 LIP 2.1978
33 3EEL 53T 2.20264
34 2BVL GLC 2.20994
35 2BVL UDP 2.20994
36 4GU5 FAD 2.22635
37 4A1O JLN 2.29446
38 5UQK U2F 2.32975
39 4YUS FMN 2.35602
40 2J07 FAD 2.38095
41 2J07 HDF 2.38095
42 2VL8 CTS 2.38095
43 2VL8 UDP 2.38095
44 4X1T UDP 2.45098
45 5BQS 4VN 2.47678
46 2OBD PCW 2.52101
47 4ZOW CLM 2.55754
48 1B9I PXG 2.57732
49 3ZNN 4WL 2.59366
50 3ZNN FAD 2.59366
51 5WIU AQD 2.60664
52 4B7P 9UN 2.6087
53 2YI0 YI0 2.62009
54 5OBU ANP 2.6465
55 1BGQ RDC 2.66667
56 1RJD SAM 2.69461
57 5JAQ NAI 2.70936
58 5UC4 83S 2.72727
59 4OKZ 3E9 2.73973
60 4P42 PEE 2.74262
61 3EE4 MYR 2.78638
62 4ASE AV9 2.83286
63 1U3D FAD 2.94695
64 2Q6B HR2 2.94785
65 4O6W ACE PRO LEU 2SO SER TPO NH2 2.95359
66 5U32 GDP 2.9661
67 3GPO APR 2.97619
68 4O1Z MXM 2.9877
69 1SR7 MOF 3.0888
70 1N46 PFA 3.10078
71 4DR9 BB2 3.125
72 6DUB SAH 3.15315
73 2JFN UMA 3.15789
74 5WS9 AMP 3.15789
75 3L0E G58 3.16206
76 3KFC 61X 3.16206
77 3TTC ADP 3.19635
78 3AJH BL3 3.22581
79 2OFV 242 3.2491
80 2HU5 GLY PHE 3.2646
81 3OV6 MK0 3.27456
82 5WFC A97 3.30579
83 2J7T 274 3.31126
84 1ZDT PEF 3.3195
85 1Z3C SA8 3.3557
86 5UFN SAH 3.36134
87 4COL DTP 3.37942
88 2R40 20E 3.42205
89 2CB3 MLD 3.42857
90 3OKI OKI 3.43348
91 1XZ3 ICF 3.44828
92 5V13 JH3 3.47222
93 4ZW9 GLC 3.4749
94 4ZW9 BGC 3.4749
95 1YSL COA 3.48259
96 1FP1 HCC 3.49462
97 2XVM SAH 3.51759
98 3LOO B4P 3.56164
99 4Q9M 2ZW 3.65854
100 4Q9M FPP 3.65854
101 6BWL NAD 3.65854
102 4DJA DLZ 3.66795
103 4DJA FAD 3.66795
104 5D9O BGC BGC BGC BGC 3.68272
105 4M4Q 21A 3.73444
106 1Q7E MET 3.73832
107 1PZL MYR 3.79747
108 4YDU ADP 3.79747
109 4NKT 2KH 3.81232
110 5A86 D7E 3.82166
111 1JG3 ADN 3.82979
112 4H6Q TFB 3.84615
113 3QKD HI0 3.8674
114 6FS8 E4Z 3.90244
115 4CPZ ZMR 3.91134
116 3FS1 MYR 3.91304
117 1QNF FAD 3.92562
118 5KJU 6TO 3.9261
119 4KRI SAH 3.9261
120 1SB8 NAD 3.97727
121 1SB8 UD2 3.97727
122 4POJ 2VP 4.04172
123 4M8E 29V 4.04172
124 3E3U NVC 4.06091
125 5N7O 69Y 4.0724
126 4U0I 0LI 4.12698
127 3KMZ EQO 4.13534
128 5K52 OCD 4.15094
129 1T3Q MCN 4.16667
130 4J24 EST 4.16667
131 2EFJ SAH 4.16667
132 4EO3 FMN 4.1721
133 3NUB UD0 4.17827
134 3QYY C2E 4.19162
135 5FAL COA 4.24107
136 5FAL SKT 4.24107
137 2VBQ BSJ 4.24242
138 1N4H REA 4.2471
139 4Q6R 30J 4.30528
140 3ZLR X0B 4.43038
141 5MZY 8EZ 4.43548
142 5G57 6M5 4.44444
143 2C3Q GTX 4.45344
144 3RLF MAL 4.46194
145 2BIF BOG 4.47761
146 2GBB CIT 4.48718
147 5E9W SAH 4.48718
148 2Q1W NAD 4.5045
149 6AYI C3G 4.52261
150 2YPO PHE 4.54545
151 3UWB BB2 4.54545
152 5W7U GY8 4.56853
153 1YP0 PEF 4.60251
154 5LP1 71H 4.63918
155 3M6P BB2 4.66321
156 4W4S B29 4.66667
157 4CRL C1I 4.6798
158 6BMS PLM 4.69208
159 5A4W QCT 4.71698
160 3E7O 35F 4.72222
161 5BNS 4VM 4.73186
162 3EWR APR 4.7619
163 2PID YSA 4.77528
164 1GNI OLA 4.78632
165 3D9F N6C 4.79452
166 3D9F FAD 4.79452
167 2GMV UN8 4.8
168 5B0W 22B 4.811
169 4ELG 52J 4.81928
170 4ELG 52I 4.81928
171 2C1X UDP 4.82456
172 2B96 ANN 4.87805
173 4I6G FAD 4.88281
174 6DIO NAD 4.8951
175 3F8K COA 5
176 2CNT COA 5
177 3GQT UFO 5.01253
178 5HYR EST 5.03876
179 5EEH P9P 5.05319
180 5HCV 60R 5.05837
181 3CIP ATP 5.06667
182 1NU4 MLA 5.15464
183 4X7G 3Y8 5.17928
184 5IXK 6EW 5.26316
185 1FK5 OLA 5.37634
186 2BNE U5P 5.39419
187 2APH AMU ALA GMA LYS DAL DAL NH2 5.45455
188 1ECM TSA 5.50459
189 3RYC GDP 5.54324
190 3RYC GTP 5.54324
191 4BNU 9KQ 5.57621
192 4PGK Y69 5.7377
193 1JQ9 PHE LEU SER TYR LYS 5.78512
194 5MWY YNU 5.90164
195 5L7G 6QE 5.90164
196 3GKJ HC3 6.03448
197 3KPX CZH 6.06061
198 5ICK FEZ 6.11354
199 1QV1 CZH 6.15385
200 1MUU NAD 6.19266
201 4OIV XX9 6.19469
202 3EWP APR 6.21469
203 1YUC EPH 6.27451
204 3OTI C0T 6.28141
205 3D04 SAK 6.28931
206 4Q86 AMP 6.31399
207 3KXC PLM 6.32911
208 5B4B LP5 6.45161
209 2J4D FAD 6.47619
210 4KBS PX2 6.51163
211 6MB9 NMY 6.56934
212 2IYA ZIO 6.60377
213 4HBM 0Y7 6.66667
214 1JF0 CZH 6.66667
215 5YJF SAH 6.69014
216 4RPO T6C 6.72646
217 4RC8 STE 6.75676
218 5E8J SAH 6.81818
219 2VZZ SCA 6.88073
220 2ISJ FMN 6.95652
221 3H78 BE2 6.96379
222 5XJ7 87O 6.96517
223 5XJ8 NKO 6.96517
224 2QA8 GEN 6.97674
225 1X0P FAD 6.99301
226 3WUR O4B 7.01754
227 5LXT GDP 7.03125
228 5LXT 7AK 7.03125
229 4CDN FAD 7.05394
230 1LQY BB2 7.06522
231 2QZT PLM 7.20721
232 3U3U EAH 7.29614
233 6BA2 7KM 7.45763
234 5OSW AE4 7.54717
235 2IVN ANP 7.57576
236 1K7L 544 7.63889
237 3SP6 IL2 7.7193
238 1N62 MCN 7.83133
239 1XW6 GSH 8.25688
240 4BUY F37 8.33333
241 1FFU CDP 8.58896
242 6CHP F0Y 8.69565
243 2E2R 2OH 9.01639
244 2ZSH GA3 9.09091
245 3PMD 11A 9.15033
246 5B4T 3HR 9.23077
247 5B4T NAD 9.23077
248 1OPK MYR 9.29293
249 1L3I SAH 9.375
250 1MV8 NAD 9.40367
251 4MGB XDH 9.41177
252 4NEC SAH 9.4697
253 3UUA 0CZ 9.56175
254 5B25 4QJ 9.76331
255 3ER9 3AT 9.76431
256 6EDV COA 9.79381
257 2Z7I 742 10
258 2J8C U10 10.0977
259 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 10.2041
260 5MTE BB2 10.219
261 1WS1 BB2 10.2564
262 3IL6 B83 10.2804
263 4XU6 TDA 10.4762
264 1EBL COA 10.7256
265 5J6A P46 10.75
266 2UXI G50 10.9524
267 1UVC STE 10.989
268 2HFN FMN 11.1111
269 2FKW RG1 11.3208
270 2F59 INI 11.465
271 2YBQ SAH 11.9863
272 1RDT 570 12.8099
273 1RDT L79 12.8099
274 3FAL LO2 12.8099
275 5OCA 9QZ 12.9032
276 3MBG FAD 12.9496
277 1FM9 9CR 13.0252
278 5N8V KZZ 13.0435
279 5U98 1KX 13.1313
280 6C7R EO4 14.4
281 4MNS 2AX 15.0943
282 3W9K MYR 15.1079
283 3N7H DE3 16
284 4U0S ADP 16.5698
285 5MT9 SRO 16.6667
286 3RET SAL 16.8317
287 3RET PYR 16.8317
288 5CSD ACD 18.8679
289 2PZM NAD 19.3939
290 2PZM UDP 19.3939
291 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 20.073
292 2IYG FMN 20.1613
293 5EYK 5U5 20.339
294 1YRX FMN 20.6612
295 2XBP ATP 23.0089
296 4OGQ UMQ 24.1379
297 4OGQ 7PH 24.1379
298 1G27 BB1 27.381
299 5NWD 9C8 40.8163
300 3H0A D30 41.6667
301 1YYE 196 46.1538
302 1U3R 338 46.1538
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