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Receptor
PDB id Resolution Class Description Source Keywords
1MLD 1.83 Å EC: 1.1.1.37 REFINED STRUCTURE OF MITOCHONDRIAL MALATE DEHYDROGENASE FROM PORCINE HEART AND THE CONSENSUS STRUCTURE FOR D ICARBOXYLIC ACID OXIDOREDUCTASES SUS SCROFA OXIDOREDUCTASE(NAD(A)-CHOH(D))
Ref.: REFINED CRYSTAL STRUCTURE OF MITOCHONDRIAL MALATE DEHYDROGENASE FROM PORCINE HEART AND THE CONSENSUS STRUCTURE FOR DICARBOXYLIC ACID OXIDOREDUCTASES. BIOCHEMISTRY V. 33 2078 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:375;
B:375;
C:375;
D:375;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MLD 1.83 Å EC: 1.1.1.37 REFINED STRUCTURE OF MITOCHONDRIAL MALATE DEHYDROGENASE FROM PORCINE HEART AND THE CONSENSUS STRUCTURE FOR D ICARBOXYLIC ACID OXIDOREDUCTASES SUS SCROFA OXIDOREDUCTASE(NAD(A)-CHOH(D))
Ref.: REFINED CRYSTAL STRUCTURE OF MITOCHONDRIAL MALATE DEHYDROGENASE FROM PORCINE HEART AND THE CONSENSUS STRUCTURE FOR DICARBOXYLIC ACID OXIDOREDUCTASES. BIOCHEMISTRY V. 33 2078 1994
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1MLD - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1EMD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1IB6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 5KKA Ki = 34 nM 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
4 2CMD - CIT C6 H8 O7 C(C(=O)O)C....
5 1IE3 Ki = 56 mM PYR C3 H4 O3 CC(=O)C(=O....
6 1MLD - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (73)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PLT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
2 4PLY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 4PLW - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
4 4PLV - 2OP C3 H6 O3 C[C@@H](C(....
5 4PLH - OXM C2 H3 N O3 C(=O)(C(=O....
6 2V7P - OXM C2 H3 N O3 C(=O)(C(=O....
7 3VPH - FBP C6 H14 O12 P2 C([C@@H]1[....
8 1V6A - TRE C12 H22 O11 C([C@@H]1[....
9 1U4S - BIH C10 H8 O6 S2 c1cc(cc2c1....
10 4PLZ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
11 1T2D - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 1T25 ic50 = 1.1 uM GAG C4 H3 N O4 c1c(c(no1)....
13 1T26 ic50 = 0.14 uM GBD C3 H2 N2 O3 S c1(c(nsn1)....
14 2A94 - AP0 C22 H32 N6 O14 P2 CC(C1=CN(C....
15 1LDG - OXM C2 H3 N O3 C(=O)(C(=O....
16 1T2C - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 1U4O - NDD C12 H8 O4 c1cc(cc2c1....
18 1XIV - RB2 C10 H20 Cl N O5 COC(C1CC(C....
19 1T2E - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
20 1OC4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 1A5Z - FBP C6 H14 O12 P2 C([C@@H]1[....
22 4ZVV ic50 = 0.003 uM GN0 C25 H23 Cl N2 O3 S2 c1ccc(c(c1....
23 4AJH Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
24 4RLS ic50 = 0.36 uM 49C C19 H15 Cl O3 S c1ccc2c(c1....
25 4QO8 Kd = 1.8 uM 36U C18 H13 Cl3 O2 S c1ccc(c(c1....
26 4AJ4 Kd = 130 uM VAB C14 H14 N2 O3 S2 C=CCSc1nc2....
27 4I8X Kd = 2300 uM 6P3 C12 H9 N O2 c1ccc(cc1)....
28 5W8L ic50 = 0.032 uM 9YA C30 H26 N4 O4 S2 c1ccc(cc1)....
29 4AJN Kd = 0.069 uM 88V C24 H26 N4 O6 S Cc1nc2ccc(....
30 4M49 Kd = 5 uM 22Y C19 H17 Cl N4 O2 C[C@H](c1c....
31 1I10 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
32 4I9N Kd = 360 uM 1E6 C18 H19 Cl N2 O7 S COc1cc(c(c....
33 4AJK Kd = 770 uM 88S C12 H14 N4 O2 S Cc1nc2ccc(....
34 5ES3 - OXM C2 H3 N O3 C(=O)(C(=O....
35 4AJ2 - MLI C3 H2 O4 C(C(=O)[O-....
36 4AJJ Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
37 4AL4 Kd = 0.13 uM W7E C24 H26 N4 O7 S Cc1nc2ccc(....
38 5IXS ic50 = 0.042 uM 6EY C21 H16 Cl N O3 S2 c1ccc(c(c1....
39 4AJI Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
40 3H3F - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
41 4AJO Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
42 4JNK Kd = 5.1 uM ZHK C20 H15 Cl2 N5 O4 S2 C[C@H](C(=....
43 4AJL Kd = 160 uM 88W C14 H18 N4 O2 S CCNC(=O)NC....
44 5NQB Ki = 27 mM MLI C3 H2 O4 C(C(=O)[O-....
45 5NQQ Ki = 2.3 mM OAA C4 H3 O5 C(C(=O)C(=....
46 4I9U Kd = 137 uM 1E7 C15 H13 Cl N2 O4 S COc1ccc(cc....
47 4AJ1 Kd = 770 uM AJ1 C10 H11 N3 O S CC(=O)Nc1c....
48 1HYE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
49 1GUZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 4PLF - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
51 4PLG - OXM C2 H3 N O3 C(=O)(C(=O....
52 1LLD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
53 1LTH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 5ZI4 - OAA C4 H3 O5 C(C(=O)C(=....
55 5ZI2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 1PZH - OXL C2 O4 C(=O)(C(=O....
57 1PZF - OXL C2 O4 C(=O)(C(=O....
58 1LDM - OXM C2 H3 N O3 C(=O)(C(=O....
59 1EZ4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 6CEP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 1I0Z - OXM C2 H3 N O3 C(=O)(C(=O....
62 1EMD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
63 1IB6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
64 5KKA Ki = 34 nM 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
65 2CMD - CIT C6 H8 O7 C(C(=O)O)C....
66 1IE3 Ki = 56 mM PYR C3 H4 O3 CC(=O)C(=O....
67 1MLD - CIT C6 H8 O7 C(C(=O)O)C....
68 1UXK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
69 1UR5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70 1GUY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
71 1UXI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
72 1UXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
73 1O6Z - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MLD; Ligand: CIT; Similar sites found with APoc: 41
This union binding pocket(no: 1) in the query (biounit: 1mld.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3F3E LEU 1.59236
2 3GD4 FAD 2.54777
3 5N87 N66 2.8754
4 4OXI GAP 3.18471
5 4D42 NAP 3.19149
6 4D42 W0I 3.19149
7 4AZC NGW 3.50318
8 5TZJ UD1 3.50318
9 2E2R 2OH 3.68852
10 3CW9 AMP 3.82166
11 1QG6 NAD 3.83142
12 1QG6 TCL 3.83142
13 5EO8 TFU 3.85852
14 1YYE 196 4.10448
15 2D3S TNR 4.13223
16 1V25 ANP 5.09554
17 3EYA TDP 5.09554
18 3U3U EAH 6.00858
19 2FXD DR7 6.06061
20 4TR9 38D 6.36943
21 2QZO KN1 7.36434
22 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 8
23 6CAY ERG 8.87574
24 1KDO C 9.2511
25 4F0B GDS 10.7143
26 3QPB URA 14.1844
27 1B8U OAA 16.879
28 1B8U NAD 16.879
29 1HYH NAD 25.2427
30 5A1T OXM 36.6242
31 5A1T NAI 36.6242
32 1LDN OXM 42.0382
33 1LDN NAD 42.0382
34 1SOW OXL 42.9936
35 1SOW NAD 42.9936
36 9LDB NAD 43.3121
37 9LDB OXM 43.3121
38 9LDT OXM 43.3121
39 2A92 NAI 43.949
40 1PZG A3D 45.6193
41 2HJR CIT 49.0446
Pocket No.: 2; Query (leader) PDB : 1MLD; Ligand: CIT; Similar sites found with APoc: 15
This union binding pocket(no: 2) in the query (biounit: 1mld.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1ITZ TPP 2.86624
2 1WBI BTN 3.10078
3 1CM8 ANP 3.18471
4 4PZ2 NAD 3.50318
5 5O2D 9HH 4.5
6 3RHJ NAP 4.83559
7 4G2R H1L 5.41401
8 2QRD ATP 5.83942
9 5LNQ CAA 6.05096
10 3FQ8 PMP 6.05096
11 1UZD CAP 7.46269
12 1SR7 MOF 8.88031
13 1WDD CAP 21.0938
14 3B1J NAD 40
15 9LDT NAD 43.3121
Pocket No.: 3; Query (leader) PDB : 1MLD; Ligand: CIT; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 1mld.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4D52 GXL 2.2293
2 4D52 GIV 2.2293
3 5IXG OTP 2.36686
4 2GZ3 NAP 5.09554
5 4OAR 2S0 8.91473
6 5HCV 60R 10.1167
Pocket No.: 4; Query (leader) PDB : 1MLD; Ligand: CIT; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 1mld.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4GJ3 0XP 2.31788
2 2V63 CAP 7.14286
3 2V6A CAP 7.14286
4 3DLS ADP 7.96178
5 4NG2 OHN 13.587
6 6D6L FY4 14.7059
Pocket No.: 5; Query (leader) PDB : 1MLD; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1mld.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1MLD; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1mld.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1MLD; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1mld.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1MLD; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1mld.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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