Receptor
PDB id Resolution Class Description Source Keywords
4LH0 1.67 Å EC: 1.5.1.12 STRUCTURE OF MOUSE 1-PYRROLINE-5-CARBOXYLATE DEHYDROGENASE ( COMPLEXED WITH GLYOXYLATE MUS MUSCULUS PROLINE CATABOLISM SUBSTRATE RECOGNITION ROSSMANN FOLD OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF SUBSTRATE SELECTIVITY OF DELTA (1)-PYRROLINE-5-CARBOXYLATE DEHYDROGENASE (ALDH4A1) SEMIALDEHYDE CHAIN LENGTH. ARCH.BIOCHEM.BIOPHYS. V. 538 34 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLV A:603;
A:601;
B:601;
Invalid;
Valid;
Valid;
none;
none;
none;
submit data
74.035 C2 H2 O3 C(=O)...
1PE A:602;
B:602;
Invalid;
Invalid;
none;
none;
submit data
238.278 C10 H22 O6 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LH0 1.67 Å EC: 1.5.1.12 STRUCTURE OF MOUSE 1-PYRROLINE-5-CARBOXYLATE DEHYDROGENASE ( COMPLEXED WITH GLYOXYLATE MUS MUSCULUS PROLINE CATABOLISM SUBSTRATE RECOGNITION ROSSMANN FOLD OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF SUBSTRATE SELECTIVITY OF DELTA (1)-PYRROLINE-5-CARBOXYLATE DEHYDROGENASE (ALDH4A1) SEMIALDEHYDE CHAIN LENGTH. ARCH.BIOCHEM.BIOPHYS. V. 538 34 2013
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3V9L - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 4LH1 - MLA C3 H4 O4 C(C(=O)O)C....
3 4LH0 - GLV C2 H2 O3 C(=O)C(=O)....
4 3V9K - GLU C5 H9 N O4 C(CC(=O)O)....
5 4LH2 Ki = 58 mM SIN C4 H6 O4 O=C([O-])C....
6 4LH3 Ki = 30 mM GUA C5 H8 O4 C(CC(=O)O)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3V9L - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 4LH1 - MLA C3 H4 O4 C(C(=O)O)C....
3 4LH0 - GLV C2 H2 O3 C(=O)C(=O)....
4 3V9K - GLU C5 H9 N O4 C(CC(=O)O)....
5 4LH2 Ki = 58 mM SIN C4 H6 O4 O=C([O-])C....
6 4LH3 Ki = 30 mM GUA C5 H8 O4 C(CC(=O)O)....
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 O=C([O-])C....
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: GLV; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GLV 1 1
2 FUM 0.5 0.666667
3 MAE 0.5 0.666667
4 OXD 0.416667 0.75
5 CCU 0.411765 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LH0; Ligand: GLV; Similar sites found: 81
This union binding pocket(no: 1) in the query (biounit: 4lh0.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WCS MAN NAG 0.02897 0.41793 1.5748
2 3WCS MAN NAG GAL 0.0329 0.40721 1.5748
3 2X1L MET 0.03903 0.41512 1.9084
4 2X1L ADN 0.04317 0.40459 1.9084
5 2JHP GUN 0.01807 0.43378 1.95382
6 1OFL NGK GCD 0.03884 0.40655 2.2869
7 2IYF UDP 0.04567 0.40327 2.40964
8 3EJ0 11X 0.0326 0.40534 2.55102
9 3QSB 743 0.01304 0.42811 2.73224
10 4I9A NCN 0.0136 0.41265 2.77778
11 1X9I G6Q 0.0205 0.41418 2.98013
12 1O8B ABF 0.04474 0.40375 3.19635
13 3F5A SIA GAL NAG 0.01747 0.4021 3.25203
14 2QHV OC9 0.04613 0.40303 3.33333
15 4BG4 ARG 0.03055 0.41165 3.37079
16 4BHL ARG 0.01725 0.40743 3.37079
17 3W5N RAM 0.02068 0.42383 3.37478
18 4WOE 3S5 0.01272 0.42312 3.37478
19 4V15 PLP 0.03178 0.4045 3.43008
20 4L77 CNL 0.04973 0.405 3.76884
21 3RK0 AMP 0.03872 0.4001 3.79747
22 2WZ5 MET 0.01439 0.41038 3.92157
23 1WK9 TSB 0.03245 0.40403 4.10959
24 4WCX MET 0.001259 0.50183 4.16667
25 5UDS ATP 0.0357 0.40535 4.54545
26 2VT3 ATP 0.02985 0.40588 4.65116
27 3BRE C2E 0.007891 0.45666 4.7486
28 4R84 CSF 0.01095 0.42054 4.77137
29 1KAE NAD 0.02838 0.407 4.83871
30 3GXO SAH 0.0327 0.40057 5.14905
31 2O1C PPV 0.01948 0.40891 5.33333
32 2IU8 PLM 0.006363 0.41828 5.61497
33 4Q86 AMP 0.01574 0.42001 5.68384
34 3KYG 5GP 5GP 0.01885 0.40288 5.72687
35 3I5C C2E 0.02173 0.42754 6.31068
36 2X1E X1E 0.02385 0.40689 6.72269
37 1CT9 AMP 0.02849 0.41427 6.87161
38 4X5S AZM 0.02525 0.42033 6.89655
39 2UWN SCR 0.04225 0.41559 6.95187
40 4MTI 2DX 0.02617 0.42317 6.95652
41 2ZWI C5P 0.03294 0.40719 7.23861
42 1I7M CG 0.01007 0.43827 7.46269
43 5TVF CGQ 0.01589 0.4198 8.23529
44 5FUI APY 0.007051 0.41726 8.33333
45 3W9Z FMN 0.01047 0.41475 8.38509
46 3H0L ADP 0.04229 0.40507 10.0418
47 3QXV MTX 0.02947 0.40282 12.6984
48 1I82 BGC BGC 0.03532 0.4143 13.7566
49 5JFL NAD 0.0000009077 0.4915 14.5038
50 4JCA CIT 0.007265 0.44994 17.3653
51 2Y5D NAP 0.000000009763 0.63394 20.412
52 1EZ0 NAP 0.0000002108 0.5651 27.8431
53 2W8Q SIN 0.0006086 0.51341 31.2115
54 4I3V NAD 0.00000000001094 0.72803 31.5574
55 1T90 NAD 0.00000000009568 0.69222 32.716
56 5UCD NAP 0.000000002602 0.66372 35.4486
57 3RHJ NAP 0.0000000001089 0.64906 36.5571
58 3SZB I1E 0.00433 0.45691 36.887
59 3EFV NAD 0.000000003073 0.64742 37.4459
60 4ZUL UN1 0.00000000009078 0.70018 38.4016
61 2QE0 NAP 0.0000000001297 0.62194 38.7368
62 4A0M NAD 0.00000000001857 0.7193 39.1129
63 4PZ2 NAD 0.00000000001087 0.72814 39.3258
64 5KF6 NAD 0.0000000000006185 0.70947 39.6092
65 5L13 6ZE 0.000000000004379 0.6053 39.6518
66 4YWV SSN 0.000000002487 0.58386 39.7849
67 1WNB BTL 0.002343 0.45937 40.404
68 3VZ3 SSN 0.0000000003103 0.64771 40.4814
69 3VZ3 NAP 0.000000002424 0.63884 40.4814
70 3JZ4 NAP 0.000000000587 0.68998 40.5405
71 3IWJ NAD 0.000000004573 0.7178 40.7555
72 4I8P NAD 0.00000000002674 0.69912 40.9615
73 4I9B NAD 0.00000002176 0.66899 41.0058
74 4I9B 1KA 0.000006238 0.59993 41.0058
75 3IWK NAD 0.000000001315 0.71525 42.1471
76 1O9J NAD 0.0000000000218 0.72412 42.7146
77 1KY8 NAP 0.000000000004564 0.66304 43.3134
78 2WME NAP 0.0000004098 0.61837 43.4694
79 2WOX NDP 0.0000000002443 0.65748 43.5583
80 2IMP LAC 0.00002099 0.59095 43.8413
81 2IMP NAI 0.00000002349 0.5757 43.8413
Pocket No.: 2; Query (leader) PDB : 4LH0; Ligand: GLV; 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: 4lh0.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4LH0; Ligand: GLV; 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: 4lh0.bio1) has 2 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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