Receptor
PDB id Resolution Class Description Source Keywords
1MFI 1.8 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR COMPLEXED WITH (E)-2-FLUORO-P-HYDROXYCINNAMATE MUS MUSCULUS CYTOKINE MACROPHAGE INFLAMMATORY RESPONSE TAUTOMERASE VIRAL PROTEIN
Ref.: CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR COMPLEXED WITH (E)-2-FLUORO-P-HYDROXYCINNAMATE AT 1.8 A RESOLUTION: IMPLICATIONS FOR ENZYMATIC CATALYSIS AND INHIBITION. BIOCHEMISTRY V. 38 7444 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FHC A:115;
B:116;
C:117;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 2.6 uM
181.141 C9 H6 F O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MFI 1.8 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR COMPLEXED WITH (E)-2-FLUORO-P-HYDROXYCINNAMATE MUS MUSCULUS CYTOKINE MACROPHAGE INFLAMMATORY RESPONSE TAUTOMERASE VIRAL PROTEIN
Ref.: CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR COMPLEXED WITH (E)-2-FLUORO-P-HYDROXYCINNAMATE AT 1.8 A RESOLUTION: IMPLICATIONS FOR ENZYMATIC CATALYSIS AND INHIBITION. BIOCHEMISTRY V. 38 7444 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 1MFI Ki = 2.6 uM FHC C9 H6 F O3 c1cc(ccc1C....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1LJT ic50 = 7 uM HDI C12 H13 N O4 COC(=O)C[C....
2 3L5R ic50 = 38 nM 47X C15 H10 O5 c1cc(c(cc1....
3 5J7Q Ki = 26.6 uM 6H2 C13 H10 N2 O2 c1ccn2cc(n....
4 5HVT Kd = 0.055 uM NVS C15 H13 N O4 COc1ccc(cc....
5 5B4O - 6DQ C13 H8 N2 O S c1ccc2c(c1....
6 1GCZ Ki = 7.4 uM YZ9 C12 H10 O5 CCOC(=O)C1....
7 3L5P - 428 C9 H11 N3 O CC(C)c1cn2....
8 5HVS Kd = 0.071 uM 65V C24 H15 F N4 O4 c1cc(cc(c1....
9 3L5T - 956 C20 H18 N4 O2 S CN1c2ccccc....
10 3IJJ - EN1 C9 H8 O4 c1cc(ccc1/....
11 4K9G - 1Q1 C12 H12 F N O3 CC(=O)C[C@....
12 3IJG Kd = 54 uM AVR C13 H17 N3 O C[C@H](C(=....
13 4WRB Ki = 0.65 uM 3TW C20 H18 N4 O3 COCCOc1ccc....
14 1CA7 - ENO C9 H8 O4 c1cc(ccc1C....
15 2OOH ic50 = 1.3 uM OX3 C14 H17 N O3 c1cc(ccc1C....
16 2OOZ ic50 = 7 uM OX5 C13 H17 N O3 CC(C)(C)CC....
17 3DJI - 3E1 C16 H16 N2 O4 CC(=O)Nc1c....
18 3L5U - ZEC C7 H6 N2 O3 S2 c1cc2c(cc1....
19 3L5S - 88X C15 H13 N3 O2 CCC1=CC(=O....
20 3U18 ic50 = 0.81 uM Y0X C34 H28 N6 O16 S4 COc1c(ccc(....
21 1MFI Ki = 2.6 uM FHC C9 H6 F O3 c1cc(ccc1C....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 1LJT ic50 = 7 uM HDI C12 H13 N O4 COC(=O)C[C....
2 3L5R ic50 = 38 nM 47X C15 H10 O5 c1cc(c(cc1....
3 5J7Q Ki = 26.6 uM 6H2 C13 H10 N2 O2 c1ccn2cc(n....
4 5HVT Kd = 0.055 uM NVS C15 H13 N O4 COc1ccc(cc....
5 5B4O - 6DQ C13 H8 N2 O S c1ccc2c(c1....
6 1GCZ Ki = 7.4 uM YZ9 C12 H10 O5 CCOC(=O)C1....
7 3L5P - 428 C9 H11 N3 O CC(C)c1cn2....
8 5HVS Kd = 0.071 uM 65V C24 H15 F N4 O4 c1cc(cc(c1....
9 3L5T - 956 C20 H18 N4 O2 S CN1c2ccccc....
10 3IJJ - EN1 C9 H8 O4 c1cc(ccc1/....
11 4K9G - 1Q1 C12 H12 F N O3 CC(=O)C[C@....
12 3IJG Kd = 54 uM AVR C13 H17 N3 O C[C@H](C(=....
13 4WRB Ki = 0.65 uM 3TW C20 H18 N4 O3 COCCOc1ccc....
14 1CA7 - ENO C9 H8 O4 c1cc(ccc1C....
15 2OOH ic50 = 1.3 uM OX3 C14 H17 N O3 c1cc(ccc1C....
16 2OOZ ic50 = 7 uM OX5 C13 H17 N O3 CC(C)(C)CC....
17 3DJI - 3E1 C16 H16 N2 O4 CC(=O)Nc1c....
18 3L5U - ZEC C7 H6 N2 O3 S2 c1cc2c(cc1....
19 3L5S - 88X C15 H13 N3 O2 CCC1=CC(=O....
20 3U18 ic50 = 0.81 uM Y0X C34 H28 N6 O16 S4 COc1c(ccc(....
21 4Q3F - TLA C4 H6 O6 [C@@H]([C@....
22 3RF5 Ki = 2.37 uM FUZ C12 H11 N O3 c1ccc(c(c1....
23 3RF4 Ki = 0.56 uM FUN C12 H11 Cl N2 O5 S c1cc(oc1)C....
24 1MFI Ki = 2.6 uM FHC C9 H6 F O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FHC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FHC 1 1
2 EN1 0.512821 0.68
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MFI; Ligand: FHC; Similar sites found: 83
This union binding pocket(no: 1) in the query (biounit: 1mfi.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CLO NS8 0.000001281 0.5925 None
2 3QXV MTX 0.003822 0.445 None
3 3LAD FAD 0.01774 0.43733 None
4 2J9C ATP 0.01161 0.42638 None
5 2J9D ADP 0.0115 0.42265 None
6 4PIO SAH 0.02987 0.41432 None
7 1V3S ATP 0.01686 0.41167 None
8 4USI ATP 0.01769 0.40965 None
9 2J9D AMP 0.01628 0.40953 None
10 3S0E EOL 0.01572 0.40422 None
11 5XDT ZI7 0.04189 0.40081 None
12 1GYY FHC 0.000007244 0.49718 1.31579
13 5HV0 AKG 0.003494 0.44215 1.75439
14 3NJ4 NAD 0.03215 0.45186 2.63158
15 4DQ2 BTX 0.006459 0.44703 2.63158
16 5CUQ NSC 0.01719 0.41849 2.63158
17 3LF0 ATP 0.02142 0.4114 2.63158
18 3R5Y F42 0.01324 0.43046 3.50877
19 3HCH RSM 0.006864 0.41572 3.50877
20 2FB3 GTP 0.04672 0.40358 3.50877
21 2FB3 5AD 0.02157 0.40358 3.50877
22 2FB3 MET 0.01967 0.40358 3.50877
23 1ZM1 BGC BGC BGC 0.02346 0.40149 3.50877
24 5DNK SAH 0.01977 0.40114 3.50877
25 3R5Z F42 0.01362 0.42972 4.38596
26 3EYA TDP 0.01244 0.4273 4.38596
27 5E9W SAH 0.01138 0.4165 4.38596
28 3A5Z KAA 0.02594 0.412 4.38596
29 1I8T FAD 0.04435 0.41163 4.38596
30 5F7J ADE 0.004773 0.41015 4.38596
31 4J75 TYM 0.02987 0.40742 4.38596
32 4N02 FNR 0.03183 0.4043 4.38596
33 3LJU IP9 0.01163 0.40191 4.38596
34 3A5Y KAA 0.03902 0.40083 4.38596
35 1M15 ARG 0.01594 0.4317 5.26316
36 1M15 ADP 0.01594 0.4317 5.26316
37 5JCM ISD 0.04796 0.42751 5.26316
38 5JCM NAD 0.04605 0.42751 5.26316
39 5JCM FAD 0.04943 0.42438 5.26316
40 1KZN CBN 0.01187 0.42292 5.26316
41 3R75 PYR 0.004976 0.4161 5.26316
42 3CZ7 ACO 0.02521 0.40969 5.26316
43 4HA9 NDP 0.02844 0.4046 5.26316
44 1KPH SAH 0.02909 0.40345 5.26316
45 4I53 1C1 0.0009804 0.47997 6.14035
46 2B9W FAD 0.03147 0.42807 6.14035
47 4NRT 2NG 0.003305 0.41754 6.14035
48 1E6E FAD 0.04718 0.40649 6.14035
49 5KJW 53C 0.009903 0.40552 6.14035
50 4USQ FAD 0.04004 0.40452 6.14035
51 4TW7 37K 0.03671 0.40234 6.14035
52 2VT3 ATP 0.005984 0.4285 7.01754
53 2CWH PYC 0.03022 0.41285 7.01754
54 3E9I XAH 0.0337 0.4121 7.01754
55 1RSG FAD 0.0459 0.41011 7.01754
56 5BWD FUM 0.005932 0.40449 7.01754
57 1TPY SAH 0.01954 0.41387 7.89474
58 3QPB URA 0.00552 0.41081 7.89474
59 1C3X 8IG 0.006882 0.40904 7.89474
60 3EPO MP5 0.02323 0.40454 7.89474
61 2WCJ M21 0.03131 0.40103 7.89474
62 1DL5 SAH 0.02344 0.41144 8.77193
63 4WOE ADP 0.00699 0.40298 8.77193
64 3D91 REM 0.005873 0.50185 9.64912
65 3O9L LPN 0.004113 0.47402 9.64912
66 2ZFU SAH 0.005607 0.43765 9.64912
67 4OYA 1VE 0.03239 0.43334 9.64912
68 1VMK GUN 0.002571 0.43161 9.64912
69 5EB4 FAD 0.04672 0.40951 9.64912
70 3GCZ SAM 0.02141 0.40678 10.5263
71 5LRT ADP 0.0317 0.40283 10.5263
72 2BJU IH4 0.003301 0.46099 12.2807
73 4PAB THG 0.01164 0.4152 12.2807
74 1R6U TYM 0.0226 0.4088 12.2807
75 4DA6 GA2 0.0147 0.40912 13.1579
76 1RYD GLC 0.001593 0.44332 14.0351
77 3B2Q ATP 0.00254 0.46056 14.9123
78 2E2R 2OH 0.02553 0.41564 14.9123
79 1V59 FAD 0.03553 0.4174 15.7895
80 1KGI T4A 0.0008245 0.48458 17.5439
81 1SR7 MOF 0.03373 0.40825 19.2982
82 1VGR COA 0.03935 0.40968 22.807
83 2VJM COA 0.03392 0.40681 22.807
84 3GAC ENO 0.000001329 0.49709 50
Pocket No.: 2; Query (leader) PDB : 1MFI; Ligand: FHC; 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: 1mfi.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1MFI; Ligand: FHC; 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: 1mfi.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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