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Receptor
PDB id Resolution Class Description Source Keywords
3SZB 1.51 Å EC: 1.2.1.5 CRYSTAL STRUCTURE OF HUMAN ALDH3A1 MODIFIED WITH THE BETA-EL PRODUCT OF ALDI-1; 1-PHENYL- 2-PROPEN-1-ONE HOMO SAPIENS ALDH ALDI-1 INHIBITOR ROSSMANN FOLD COVALENT ADDUCT OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF A NOVEL CLASS OF COVALENT INHIBITOR FO ALDEHYDE DEHYDROGENASES. J.BIOL.CHEM. V. 286 43486 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:701;
B:701;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
I1E A:1001;
B:1001;
Valid;
Valid;
none;
none;
submit data
134.175 C9 H10 O CCC(=...
K A:602;
A:603;
B:601;
B:603;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SZB 1.51 Å EC: 1.2.1.5 CRYSTAL STRUCTURE OF HUMAN ALDH3A1 MODIFIED WITH THE BETA-EL PRODUCT OF ALDI-1; 1-PHENYL- 2-PROPEN-1-ONE HOMO SAPIENS ALDH ALDI-1 INHIBITOR ROSSMANN FOLD COVALENT ADDUCT OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF A NOVEL CLASS OF COVALENT INHIBITOR FO ALDEHYDE DEHYDROGENASES. J.BIOL.CHEM. V. 286 43486 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3SZB - I1E C9 H10 O CCC(=O)c1c....
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 3SZB - I1E C9 H10 O CCC(=O)c1c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5UCD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3SZB - I1E C9 H10 O CCC(=O)c1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: I1E; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 I1E 1 1
2 AC0 0.482759 0.727273
3 I3E 0.470588 0.916667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SZB; Ligand: I1E; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 3szb.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1QM5 GLC GLC GLC PO4 SGC GLC 1.27932
2 3PQB VGP 1.49254
3 1UDY FAD 1.51515
4 2VFT SOR 1.65877
5 4FL3 ANP 1.88976
6 5JLB SAH 2.15054
7 4FMU 0UM 2.15827
8 5DXA SFG 2.29226
9 5DX0 SFG 2.29226
10 5DX1 SFG 2.29226
11 5DWQ SFG 2.29226
12 1U1I NAD 2.29592
13 3GFZ FMN 2.42131
14 5UIU 8CG 2.78638
15 3PFD FDA 2.79898
16 5TVJ COA 2.8436
17 5TVJ 7LF 2.8436
18 3UXL CFI 2.87206
19 2H04 4UN 2.8754
20 3SXS PP2 2.98507
21 5H5F SAM 2.99145
22 5UZ8 GSH 2.99401
23 3G5D 1N1 3.14685
24 2Q7D ANP 3.17919
25 6FL8 ADP 3.19829
26 6FL8 TIY 3.19829
27 4ZE0 VOR 3.41151
28 2RIF AMP 3.5461
29 2XVF FAD 3.87931
30 4IJP 1EH 3.91061
31 4BJ8 BTN 3.96825
32 5CC2 CKA 4.15094
33 5GZ9 ANP 4.2623
34 1ESW ACR 4.26439
35 2CNE DFJ 4.27632
36 3VZS CAA 4.28016
37 2IFW ACE PHE LYS PHE PSA LEU AAR 4.36893
38 1H74 ADP 4.39189
39 6ES9 FAD 4.47761
40 1MQ0 BRD 5
41 5YVT NAI 5.01475
42 1GTE IUR 5.33049
43 1GTE FMN 5.33049
44 1BXG HCI 5.33708
45 1EGD FAD 5.55556
46 5NBW 8SK 5.60748
47 4GOX A3P 5.7508
48 1DUV PSQ 6.00601
49 3LCV SAM 6.40569
50 5WRE 7TL 6.45161
51 5UKL SIX 6.45161
52 4LWP SAH 6.79348
53 2WUF KEM 6.87285
54 1OS7 AKG 8.12721
55 1OS7 TAU 8.12721
56 4NST ADP 8.20895
57 1JQI FAD 8.24742
58 5OD2 5ID 8.51528
59 6BJO DUY 8.8
60 2CJF RP4 9.55414
61 4BFM ANP 11.3772
62 2OFW ADX 14.4231
63 1YRX FMN 14.876
64 3HAZ NAD 30.064
65 5N5S NAP 31.5565
66 4ZUL UN1 32.6226
67 1KY8 NAP 34.3284
68 2IMP LAC 35.8209
69 4I9B 1KA 36.0341
70 4LH0 GLV 36.887
71 4I3V NAD 37.3134
72 2W8Q SIN 40.8624
73 6FK3 PPI 41.3646
74 4YWV SSN 42.1505
75 5L13 6ZE 42.2175
76 2WOX NDP 42.4307
77 5IUW IAC 43.0704
78 3VZ3 SSN 43.5449
79 6B5G CQY 43.71
80 6B5G NAD 43.71
81 5L2M 6ZY 44.1365
Pocket No.: 2; Query (leader) PDB : 3SZB; Ligand: I1E; Similar sites found with APoc: 26
This union binding pocket(no: 2) in the query (biounit: 3szb.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3LN0 52B 1.49254
2 5ND5 TPP 1.5896
3 1GPE FAD 2.1322
4 6ENO BJ8 2.13777
5 5DX8 SFG 2.29226
6 1RE9 DSO 2.657
7 4Z87 5GP 2.77186
8 3R75 BEZ 2.98507
9 5ETJ IM5 4.32099
10 2X00 GYN 4.40529
11 1K2V DEF 4.51128
12 3QVP FAD 4.69083
13 6G5J EM8 4.84848
14 5OWC AYZ 4.91803
15 5TH5 MET 4.94297
16 5WQP NAP 5.55556
17 4K49 HFQ 5.88235
18 1OTH PAO 6.23053
19 6D6L FY4 7.64706
20 1N83 CLR 7.77778
21 5EFQ ADP 8.20895
22 2PK3 GDD 8.41121
23 5ANU 58T 12.6582
24 3TAY MN0 13.4969
25 4CCO OGA 20
26 1W85 TDP 20.4082
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