Receptor
PDB id Resolution Class Description Source Keywords
4ZUL 1.76 Å EC: 1.2.1.31 STRUCTURE ALDH7A1 COMPLEXED WITH ALPHA-AMINOADIPATE HOMO SAPIENS ALDEHYDE DEHYDROGENASE NAD OXIDOREDUCTASE LYSINE CATABOLI
Ref.: STRUCTURAL BASIS OF SUBSTRATE RECOGNITION BY ALDEHY DEHYDROGENASE 7A1. BIOCHEMISTRY V. 54 5513 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UN1 H:603;
A:602;
B:602;
F:602;
C:602;
D:602;
G:602;
E:602;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
161.156 C6 H11 N O4 C(C[C...
PG4 H:601;
E:601;
Invalid;
Invalid;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
PGE G:601;
C:601;
H:602;
F:601;
D:601;
A:601;
B:601;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZUL 1.76 Å EC: 1.2.1.31 STRUCTURE ALDH7A1 COMPLEXED WITH ALPHA-AMINOADIPATE HOMO SAPIENS ALDEHYDE DEHYDROGENASE NAD OXIDOREDUCTASE LYSINE CATABOLI
Ref.: STRUCTURAL BASIS OF SUBSTRATE RECOGNITION BY ALDEHY DEHYDROGENASE 7A1. BIOCHEMISTRY V. 54 5513 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ZUL - UN1 C6 H11 N O4 C(C[C@@H](....
2 4ZUK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 4X0T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 4ZVY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ZUL - UN1 C6 H11 N O4 C(C[C@@H](....
2 4ZUK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 4X0T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 4ZVY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ZUL - UN1 C6 H11 N O4 C(C[C@@H](....
2 4ZUK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 4X0T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 4ZVY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UN1; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 11C 1 1
2 UN1 1 1
3 NPI 0.677419 0.961538
4 API 0.607143 0.923077
5 26P 0.606061 0.892857
6 2NP 0.571429 0.75
7 GGL 0.566667 0.96
8 DGL 0.566667 0.96
9 GLU 0.566667 0.96
10 ORN 0.548387 0.724138
11 NLE 0.53125 0.724138
12 DLY 0.515152 0.7
13 DHH 0.5 0.888889
14 LYS 0.5 0.677419
15 2JJ 0.485714 0.675676
16 5OY 0.485714 0.675676
17 ONH 0.485714 0.638889
18 6CL 0.472222 0.888889
19 GLN 0.46875 0.793103
20 DGN 0.46875 0.793103
21 HSE 0.466667 0.733333
22 DAB 0.466667 0.645161
23 CIR 0.459459 0.638889
24 ABH 0.459459 0.6
25 CBH 0.452381 0.806452
26 HCS 0.451613 0.689655
27 NVA 0.451613 0.714286
28 KKA 0.444444 0.714286
29 SHR 0.444444 0.806452
30 ONL 0.441176 0.793103
31 HCG 0.44 0.657895
32 ASP 0.433333 0.814815
33 DAS 0.433333 0.814815
34 MED 0.428571 0.606061
35 MET 0.428571 0.606061
36 ALY 0.414634 0.638889
37 DSN 0.413793 0.633333
38 ABA 0.413793 0.666667
39 SER 0.413793 0.633333
40 PML 0.413793 0.62963
41 DBB 0.413793 0.666667
42 HGA 0.405405 0.648649
43 3O3 0.404762 0.757576
44 EXY 0.404762 0.657143
45 CYS 0.4 0.62069
46 DCY 0.4 0.62069
47 ABU 0.4 0.678571
48 REZ 0.4 0.757576
49 C2N 0.4 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZUL; Ligand: UN1; Similar sites found: 55
This union binding pocket(no: 1) in the query (biounit: 4zul.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Z4T C5P 0.02492 0.40698 1.36452
2 4WCX MET 0.00185 0.46863 1.66667
3 5MRH Q9Z 0.03401 0.40377 1.94932
4 4FFG 0U8 0.0456 0.40082 2.43902
5 3LJU IP9 0.04201 0.40078 2.59067
6 4RPL FAD 0.01124 0.40744 2.75689
7 4RPL 3UC 0.01282 0.40688 2.75689
8 1KAE NAD 0.004054 0.44241 2.76498
9 2IVD ACJ 0.01885 0.40939 3.13808
10 1IK4 PGH 0.0173 0.41124 3.28947
11 3OKP GDD 0.02482 0.40001 3.80711
12 1Q8A HCS 0.02533 0.41585 3.89864
13 2YN4 39J 0.03341 0.41016 4.23729
14 4URN NOV 0.01691 0.41963 4.44444
15 1VPD TLA 0.01319 0.43571 4.68227
16 1UPR 4IP 0.01391 0.41876 4.87805
17 3AJ6 NGA 0.0334 0.41142 5.24476
18 4XMF HSM 0.001314 0.43986 5.43478
19 2YGM GLA NAG GAL FUC 0.03591 0.40252 7.62712
20 2FKA BEF 0.02 0.43191 7.75194
21 2POC UD1 0.03953 0.40032 7.90191
22 4HY1 19X 0.01515 0.42213 9.74359
23 1I7M CG 0.007885 0.43686 10.4478
24 5UDS ATP 0.02837 0.4041 11.5385
25 1I8T FAD 0.006302 0.40026 13.8965
26 2XG5 EC2 0.002435 0.46946 14.2202
27 2XG5 EC5 0.002435 0.46946 14.2202
28 5JFL NAD 0.000004273 0.50415 15.3996
29 2Y5D NAP 0.0000005497 0.53208 27.9026
30 1EZ0 NAP 0.00001281 0.49307 30.3922
31 5UCD NAP 0.0000001095 0.58577 32.1663
32 5KF6 NAD 0.000000000686 0.65703 33.9181
33 4NS3 NAD 0.0000001472 0.49871 35.4776
34 4LH0 GLV 0.00000000009078 0.70018 38.4016
35 4I8P NAD 0.000000001856 0.64294 40.9615
36 3EFV NAD 0.000003605 0.50712 41.342
37 2BJK NAD 0.003506 0.45061 42.4419
38 4YWV SSN 0.00000002493 0.59557 42.7957
39 4I3V NAD 0.00000003527 0.57847 43.4426
40 1O9J NAD 0.000000004143 0.62262 43.513
41 5L13 6ZE 0.0000000002008 0.52985 43.6647
42 3IWJ NAD 0.000000004071 0.54029 43.7376
43 1T90 NAD 0.00000000106 0.64741 44.0329
44 4I9B NAD 0.00000001441 0.66421 44.4874
45 4I9B 1KA 0.00004987 0.54019 44.4874
46 3IWK NAD 0.000002416 0.47243 44.7316
47 3VZ3 SSN 0.000000003535 0.63663 45.0766
48 3VZ3 NAP 0.0000001297 0.56848 45.0766
49 3RHJ NAP 0.000000001593 0.65418 45.4191
50 4PZ2 NAD 0.000000001296 0.63117 45.4191
51 4A0M NAD 0.000000003591 0.62738 45.5645
52 2QE0 NAP 0.00000002542 0.61295 47.3684
53 2WOX NDP 0.00000001645 0.60889 47.6483
54 2WME NAP 0.000000006567 0.54151 47.9592
55 3JZ4 NAP 0.00000002095 0.57641 49.2724
Pocket No.: 2; Query (leader) PDB : 4ZUL; Ligand: UN1; 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: 4zul.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ZUL; Ligand: UN1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4zul.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ZUL; Ligand: UN1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4zul.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4ZUL; Ligand: UN1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4zul.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4ZUL; Ligand: UN1; Similar sites found: 15
This union binding pocket(no: 6) in the query (biounit: 4zul.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2EG5 SAH 0.03564 0.4015 1.88172
2 3V1Y NAD 0.006123 0.40806 2.07715
3 4Q86 AMP 0.01906 0.41873 2.53411
4 3KYG 5GP 5GP 0.01284 0.41365 3.52423
5 4FE2 AIR 0.03933 0.40594 3.92157
6 1U4J MAN 0.03987 0.40572 4.23729
7 1SQL GUN 0.04663 0.40911 4.79452
8 4BG4 ARG 0.04859 0.40567 5.05618
9 5MX4 HPA 0.04123 0.41167 5.15021
10 4RF7 ARG 0.01432 0.42101 5.26316
11 5JE8 NAD 0.008898 0.40386 5.62914
12 2PV7 NAD 0.007907 0.40104 6.37584
13 4B4Q A2G GAL NAG FUC GAL GLC 0.03311 0.41756 8.60927
14 5GZZ JAA 0.03521 0.41608 14.2202
15 2IMP NAI 0.01051 0.42553 46.5553
Pocket No.: 7; Query (leader) PDB : 4ZUL; Ligand: UN1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4zul.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4ZUL; Ligand: UN1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4zul.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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