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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 C(CC(=O)O)....
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 C(CC(=O)O)....
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 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: GLV; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GLV 1 1
2 MAE 0.5 0.666667
3 FUM 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 with APoc: 122
This union binding pocket(no: 1) in the query (biounit: 4lh0.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 6B79 ORA None
2 4DFU QUE 1.5528
3 3WCS MAN NAG 1.5748
4 3WCS MAN NAG GAL 1.5748
5 2X1L MET 1.9084
6 2X1L ADN 1.9084
7 2JHP GUN 1.95382
8 6E1Q CFA 2.13144
9 1OFL NGK GCD 2.2869
10 1RJW ETF 2.35988
11 5G48 1FL 2.40642
12 2IYF UDP 2.40964
13 3EJ0 11X 2.55102
14 5ZXD ATP 2.5641
15 2R2N KYN 2.58824
16 3QSB 743 2.73224
17 4AVV CD 2.94118
18 1X9I G6Q 2.98013
19 6F5W KG1 2.98103
20 1E5Q SHR 3.11111
21 1O8B ABF 3.19635
22 3F5A SIA GAL NAG 3.25203
23 2QHV OC9 3.33333
24 5DBV COA 3.37079
25 4BG4 ARG 3.37079
26 4BHL ARG 3.37079
27 3W5N RAM 3.37478
28 4WOE 3S5 3.37478
29 4V15 PLP 3.43008
30 5L2R MLA 3.73002
31 4L77 CNL 3.76884
32 2Y65 ADP 3.83562
33 3MAG SAH 3.90879
34 3MCT SAH 4.0404
35 1WK9 TSB 4.10959
36 4WCX MET 4.16667
37 5OSW DIU 4.4405
38 2HJ4 PNZ 4.44444
39 2VT3 ATP 4.65116
40 3BRE C2E 4.7486
41 4R84 CSF 4.77137
42 2NU8 COA 4.79574
43 1KAE NAD 4.83871
44 5FPN KYD 5
45 3GXO SAH 5.14905
46 2O1C PPV 5.33333
47 3CF6 SP1 5.38922
48 1T36 U 5.49738
49 1R6B ADP 5.50622
50 4YJK URA 5.55556
51 2IU8 PLM 5.61497
52 4Q86 AMP 5.68384
53 3KYG 5GP 5GP 5.72687
54 4RT1 C2E 6.25
55 5WXU FLC 6.68058
56 2X1E X1E 6.72269
57 1CT9 AMP 6.87161
58 4X5S AZM 6.89655
59 2UWN SCR 6.95187
60 4MTI 2DX 6.95652
61 2ZWI C5P 7.23861
62 5OCG 9R5 7.40741
63 1I7M CG 7.46269
64 3UYW TAU 7.94393
65 4L9Z OXL 7.9646
66 6FA4 D1W 8.09249
67 5TVF CGQ 8.23529
68 6CS8 F9Y 8.25082
69 5FUI APY 8.33333
70 3W9Z FMN 8.38509
71 5N0L ILE 8.80503
72 1Z0N BCD 9.375
73 1FX8 BOG 9.60854
74 3H0L ADP 10.0418
75 3QXV MTX 12.6984
76 1LSH PLD 13.1661
77 1I82 BGC BGC 13.7566
78 2Q37 3AL 13.8122
79 5JFL NAD 14.5038
80 4JCA CIT 17.3653
81 2Y5D NAP 20.412
82 3IWD M2T 25
83 1EZ0 NAP 27.8431
84 2W8Q SIN 31.2115
85 4I3V NAD 31.5574
86 1T90 NAD 32.716
87 6MVU K4V 33.3925
88 5UCD NAP 35.4486
89 3RHJ NAP 36.5571
90 3SZB I1E 36.887
91 3EFV NAD 37.4459
92 5N5S NAP 38.0583
93 4PXL NAD 38.2979
94 4ZUL UN1 38.4016
95 2QE0 NAP 38.7368
96 4A0M NAD 39.1129
97 4PZ2 NAD 39.3258
98 5X5U NAD 39.604
99 5KF6 NAD 39.6092
100 5L13 6ZE 39.6518
101 4YWV SSN 39.7849
102 6FK3 PPI 40.2985
103 1WNB BTL 40.404
104 3VZ3 SSN 40.4814
105 3VZ3 NAP 40.4814
106 3JZ4 NAP 40.5405
107 3IWJ NAD 40.7555
108 4I8P NAD 40.9615
109 4I9B NAD 41.0058
110 4I9B 1KA 41.0058
111 3IWK NAD 42.1471
112 5IUW NAD 42.4547
113 5IUW IAC 42.4547
114 1O9J NAD 42.7146
115 6B5G NAD 43.2049
116 6B5G CQY 43.2049
117 1KY8 NAP 43.3134
118 2WME NAP 43.4694
119 2WOX NDP 43.5583
120 2IMP LAC 43.8413
121 2IMP NAI 43.8413
122 5L2M 6ZY 45.7086
Pocket No.: 2; Query (leader) PDB : 4LH0; Ligand: GLV; Similar sites found with APoc: 34
This union binding pocket(no: 2) in the query (biounit: 4lh0.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 5F7U GLC GLC 1.59858
2 4R8L ASP 2.07792
3 3V0H I3P 2.35988
4 1YFS ALA 2.36559
5 1VMK GUN 2.52708
6 5W75 SUC 2.55102
7 2RI1 GLP 2.55319
8 5KJW 53C 3.0445
9 5H4S RAM 3.52113
10 1DMY AZM 3.62903
11 1PDZ PGA 3.68664
12 5IFK HPA 3.84615
13 1HYH NAD 3.8835
14 4B3J COA 4.21836
15 3V78 ET 4.32692
16 3AB4 THR 4.49438
17 4RD0 GDP 4.57831
18 5N1Q COM 4.5977
19 1F9V ADP 4.61812
20 5CAD PCA 5.10204
21 6GNO XDI 5.18518
22 4COQ SAN 5.3286
23 1BGV GLU 5.34521
24 1XPJ TLA 5.55556
25 4LPS GDP 5.78512
26 2GMP NAG MAN 5.95238
27 1KZL CRM 7.21154
28 1W8S FBP 8.36502
29 1T0S BML 9.30233
30 1ZEI CRS 11.3208
31 5YRV 5AD 13.1387
32 2BOS GLA GAL GLC NBU 13.2353
33 5OM2 DXT 17.5
34 1RZX ACE VAL LYS GLU SER LEU VAL 19.3878
Pocket No.: 3; Query (leader) PDB : 4LH0; Ligand: GLV; 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: 4lh0.bio1) has 2 residues
No: Leader PDB Ligand Sequence Similarity
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