Receptor
PDB id Resolution Class Description Source Keywords
1FUR 1.95 Å EC: 4.2.1.2 FUMARASE MUTANT H188N WITH BOUND SUBSTRATE L-MALATE AT PUTAT ACTIVATOR SITE ESCHERICHIA COLI HYDROLYASE CARBON OXYGEN LYASE KREB-prime S CYCLE ENZYME FUMARAHYDRATASE
Ref.: MUTATIONS OF FUMARASE THAT DISTINGUISH BETWEEN THE SITE AND A NEARBY DICARBOXYLIC ACID BINDING SITE. PROTEIN SCI. V. 6 834 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLT A:468;
B:468;
Valid;
Valid;
none;
none;
submit data
134.087 C4 H6 O5 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FUR 1.95 Å EC: 4.2.1.2 FUMARASE MUTANT H188N WITH BOUND SUBSTRATE L-MALATE AT PUTAT ACTIVATOR SITE ESCHERICHIA COLI HYDROLYASE CARBON OXYGEN LYASE KREB-prime S CYCLE ENZYME FUMARAHYDRATASE
Ref.: MUTATIONS OF FUMARASE THAT DISTINGUISH BETWEEN THE SITE AND A NEARBY DICARBOXYLIC ACID BINDING SITE. PROTEIN SCI. V. 6 834 1997
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1FUQ - SIF C7 H14 O4 Si C[Si](C)(C....
2 1FUP - PMA C10 H6 O8 c1c(c(cc(c....
3 2FUS - CIT C6 H8 O7 C(C(=O)O)C....
4 1FUR - MLT C4 H6 O5 C([C@H](C(....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1FUQ - SIF C7 H14 O4 Si C[Si](C)(C....
2 1FUP - PMA C10 H6 O8 c1c(c(cc(c....
3 2FUS - CIT C6 H8 O7 C(C(=O)O)C....
4 1FUR - MLT C4 H6 O5 C([C@H](C(....
5 3GTD - MLI C3 H2 O4 C(C(=O)[O-....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1FUQ - SIF C7 H14 O4 Si C[Si](C)(C....
2 1FUP - PMA C10 H6 O8 c1c(c(cc(c....
3 2FUS - CIT C6 H8 O7 C(C(=O)O)C....
4 1FUR - MLT C4 H6 O5 C([C@H](C(....
5 5F91 Ki = 3.2 uM 5WJ C23 H26 N4 O5 S COc1ccc(cc....
6 4ADM - SRT C4 H6 O6 [C@H]([C@H....
7 4APB - FUM C4 H4 O4 C(=C/C(=O)....
8 4ADL - LMR C4 H6 O5 C([C@@H](C....
9 3GTD - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLT; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FUR; Ligand: MLT; 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: 1fur.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1FUR; Ligand: MLT; Similar sites found: 61
This union binding pocket(no: 2) in the query (biounit: 1fur.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.03712 0.40902 None
2 4RJK PYR 0.01086 0.42223 1.07066
3 1V7R CIT 0.0178 0.42588 1.07527
4 2BO4 FLC 0.01333 0.41172 1.76322
5 4WBD CIT 0.002879 0.44989 1.92719
6 2IZ1 ATR 0.01126 0.40932 1.92719
7 1NF8 BOG 0.005287 0.43028 1.93237
8 2ZWS PLM 0.003331 0.47429 2.14133
9 3QV9 QV7 0.009308 0.40754 2.14133
10 4B16 NAG 0.04372 0.40523 2.25564
11 1O9U ADZ 0.002553 0.46074 2.28571
12 3R6K FUC GAL GLA 0.009926 0.41765 2.29508
13 4E28 9MZ 0.01237 0.40751 2.46154
14 2JBH 5GP 0.00678 0.4033 2.66667
15 1Y7P RIP 0.008898 0.41387 2.69058
16 3QDT A2G GAL 0.002657 0.45157 2.7972
17 3QDY A2G GAL 0.01318 0.41818 2.7972
18 4W6Z ETF 0.01018 0.42359 2.88184
19 1Z44 NPO 0.02448 0.42661 2.95858
20 1H16 PYR 0.02978 0.40106 3.21199
21 2VDJ HSE 0.004161 0.44223 3.32226
22 1RYI GOA 0.002532 0.49204 3.40314
23 3UEC ALA ARG TPO LYS 0.002782 0.44313 3.42466
24 1ZED PNP 0.02055 0.40301 3.42612
25 2P69 PLP 0.003074 0.42818 3.59477
26 4O8A 2OP 0.003388 0.4546 3.64026
27 3E81 SLB 0.009153 0.40785 3.65854
28 4M5P 23W 0.01254 0.41922 3.6855
29 3L6R MLI 0.001129 0.46117 3.75723
30 1JN2 SFP 0.02309 0.42474 3.79747
31 1SS4 CIT 0.0001747 0.5398 3.92157
32 1SS4 GSH 0.0174 0.4372 3.92157
33 3E6J DR2 0.008384 0.43886 3.93013
34 3L24 GOA 0.01147 0.42809 4.06852
35 1Z45 GAL 0.01054 0.40024 4.06852
36 2Q1A 2KT 0.00439 0.42752 4.09556
37 1GPJ CIT 0.01055 0.41058 4.70297
38 1Y1A GSH 0.003001 0.48708 4.91803
39 1JGS SAL 0.04712 0.41077 5.07246
40 1RZM E4P 0.02367 0.40015 5.32544
41 4F8L GAL 0.002642 0.47981 5.51724
42 3SQG COM 0.01348 0.43224 5.54273
43 1BTN I3P 0.002816 0.48606 5.66038
44 1AXD GGL CYW GLY 0.01053 0.41976 5.74163
45 2B7N NTM 0.002258 0.43392 6.59341
46 1ULE GLA GAL NAG 0.003036 0.44879 6.66667
47 9LDT OXM 0.02556 0.41761 6.92771
48 1H8P PC 0.01185 0.42737 7.33945
49 2V5E SCR 0.03379 0.41118 7.92079
50 1YOA FMN 0.01495 0.43845 8.1761
51 1DXY COI 0.02021 0.41572 8.40841
52 3S9K CIT 0.01232 0.44514 8.47458
53 2BZ1 TAU 0.04863 0.41 8.67347
54 1GU3 BGC BGC BGC BGC BGC 0.00302 0.42275 8.72483
55 3F81 STT 0.03025 0.40687 9.28962
56 4KCT PYR 0.008181 0.40003 9.63597
57 1WGC SIA GAL BGC 0.03308 0.41167 9.94152
58 1TUV VK3 0.03877 0.4014 10.5263
59 1DL7 NCH 0.01422 0.43965 10.7143
60 2YLD CMO 0.006077 0.42124 11.811
61 2BOI MFU 0.007315 0.40683 12.3894
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