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: 1
This union binding pocket(no: 1) in the query (biounit: 1mld.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2HJR CIT 49.0446
Pocket No.: 2; 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: 2) in the query (biounit: 1mld.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; 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: 3) in the query (biounit: 1mld.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; 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: 4) in the query (biounit: 1mld.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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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