Receptor
PDB id Resolution Class Description Source Keywords
5L2R 2.05 Å EC: 4.2.1.2 CRYSTAL STRUCTURE OF FUMARATE HYDRATASE FROM LEISHMANIA MAJO LEISHMANIA MAJOR FUMARATE HYDRATASE FE-S CLUSTER LYASE
Ref.: CRYSTAL STRUCTURE OF AN FE-S CLUSTER-CONTAINING FUM HYDRATASE ENZYME FROM LEISHMANIA MAJOR REVEALS A UN PROTEIN FOLD. PROC.NATL.ACAD.SCI.USA V. 113 9804 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LMR B:602;
B:601;
A:601;
A:602;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 9.8 mM
134.087 C4 H6 O5 C([C@...
MLA B:603;
A:604;
B:604;
A:603;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
104.061 C3 H4 O4 C(C(=...
GOL B:608;
B:605;
B:609;
B:606;
A:605;
A:606;
A:607;
B:607;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SF4 B:611;
A:608;
Part of Protein;
Part of Protein;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
PEG B:610;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5L2R 2.05 Å EC: 4.2.1.2 CRYSTAL STRUCTURE OF FUMARATE HYDRATASE FROM LEISHMANIA MAJO LEISHMANIA MAJOR FUMARATE HYDRATASE FE-S CLUSTER LYASE
Ref.: CRYSTAL STRUCTURE OF AN FE-S CLUSTER-CONTAINING FUM HYDRATASE ENZYME FROM LEISHMANIA MAJOR REVEALS A UN PROTEIN FOLD. PROC.NATL.ACAD.SCI.USA V. 113 9804 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5L2R ic50 = 9.8 mM LMR C4 H6 O5 C([C@@H](C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5L2R ic50 = 9.8 mM LMR C4 H6 O5 C([C@@H](C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5L2R ic50 = 9.8 mM LMR C4 H6 O5 C([C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LMR; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 DMR 1 1
2 LMR 1 1
3 MLT 1 1
4 DGY 0.52381 0.818182
5 3HG 0.52381 0.761905
6 3HR 0.5 0.666667
7 3HL 0.5 0.666667
8 TRC 0.478261 0.666667
9 2HG 0.461538 0.809524
10 S2G 0.461538 0.809524
11 2RH 0.458333 0.652174
12 ICT 0.444444 0.904762
Ligand no: 2; Ligand: MLA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 MLA 1 1
2 AAE 0.6 0.631579
3 98J 0.428571 0.608696
4 0L1 0.411765 0.619048
5 GUA 0.411765 0.65
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5L2R; Ligand: MLA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5l2r.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5L2R; Ligand: MLA; 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: 5l2r.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5L2R; Ligand: LMR; 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: 5l2r.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5L2R; Ligand: MLA; Similar sites found: 50
This union binding pocket(no: 4) in the query (biounit: 5l2r.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XIQ MLC 0.01079 0.43451 1.3245
2 5U3F 7TS 0.02959 0.40787 1.90217
3 4I8P NAD 0.04325 0.40857 2.30769
4 3A7R LAQ 0.03399 0.41294 2.37389
5 4I54 1C1 0.02407 0.41217 2.83286
6 1T90 NAD 0.03444 0.4124 2.88066
7 2WME NAP 0.01376 0.42205 3.06122
8 2OQ2 A3P 0.03272 0.40489 3.06513
9 2WOX NDP 0.04199 0.41097 3.06748
10 3DJF BC3 0.01957 0.4113 3.83275
11 5XDT ZI7 0.01875 0.41317 3.8961
12 1K0E TRP 0.01397 0.42028 3.97351
13 4CJN QNZ 0.006922 0.40174 4.30464
14 4GLL NAD 0.0197 0.42114 4.45104
15 5F6U 5VK 0.0008373 0.45833 4.4586
16 3RZ3 U94 0.00829 0.4221 4.91803
17 5ETJ IM5 0.03067 0.41346 4.93827
18 4UWJ 7L5 0.02799 0.43338 5.15971
19 4UWJ MYA 0.02799 0.43338 5.15971
20 4HWT 1B2 0.001381 0.47372 5.32688
21 2QZ3 XYP XYP XYP 0.01401 0.4239 5.40541
22 4IGQ THR M3L GLN 0.01899 0.40307 5.55556
23 1LSH PLD 0.003803 0.46201 5.64263
24 1O9J NAD 0.04023 0.40323 5.78842
25 4CE5 PDG 0.04129 0.40255 6.00601
26 4OI4 ATP 0.03107 0.40623 6.08696
27 3A16 PXO 0.0006829 0.47324 6.16622
28 2P4S DIH 0.01331 0.40443 6.16622
29 1KGI T4A 0.01588 0.41871 6.29921
30 3R96 ACO 0.02749 0.42545 6.91489
31 3R96 AMP 0.02749 0.42545 6.91489
32 5F3I 5UJ 0.02088 0.40978 6.94444
33 5U98 1KX 0.04659 0.42011 7.07071
34 3L9R L9R 0.03147 0.41622 7.42049
35 3L9R L9Q 0.04228 0.40415 7.42049
36 2PZM NAD 0.01438 0.44342 7.87879
37 2PZM UDP 0.01438 0.44342 7.87879
38 5CLO NS8 0.002712 0.42465 8.47458
39 2WZ5 MET 0.0001415 0.44292 9.15033
40 5FUI APY 0.002872 0.40504 9.84848
41 3H86 AP5 0.04517 0.40196 9.89583
42 3LKJ LKJ 0.00622 0.45131 9.92908
43 3KH5 AMP 0.01503 0.44702 11.4286
44 3KH5 ADP 0.02087 0.44597 11.4286
45 1NFS DED 0.007618 0.42478 12.5683
46 5J8O 6GZ 0.001428 0.46726 12.9032
47 3QXV MTX 0.03258 0.40085 14.2857
48 4DSU BZI 0.005316 0.40445 16.9312
49 2CJU PHX 0.003833 0.42059 17.6991
50 4XV1 904 0.02835 0.40646 19.1781
Pocket No.: 5; Query (leader) PDB : 5L2R; Ligand: LMR; Similar sites found: 5
This union binding pocket(no: 5) in the query (biounit: 5l2r.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2E5V FAD 0.03367 0.41455 1.48305
2 4DHY GLC 0.02797 0.40442 4.05117
3 4C3Y ANB 0.04389 0.40913 4.15094
4 1ATL 0QI 0.01317 0.41122 4.9505
5 2B4G FMN 0.02235 0.40561 6.30915
Pocket No.: 6; Query (leader) PDB : 5L2R; Ligand: LMR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5l2r.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5L2R; Ligand: MLA; 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: 5l2r.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5L2R; Ligand: LMR; 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: 5l2r.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback