Receptor
PDB id Resolution Class Description Source Keywords
3EPO 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAULOBACTER CRESCENTUS THIC COMPLEXED WITH HMP-P CAULOBACTER CRESCENTUS ALPHA-BETA BARREL SAM SUPERFAMILY THIAMINE BIOSYNTHESIS BIOSYNTHETIC PROTEIN
Ref.: RECONSTITUTION OF THIC IN THIAMINE PYRIMIDINE BIOSYNTHESIS EXPANDS THE RADICAL SAM SUPERFAMILY NAT.CHEM.BIOL. V. 4 758 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MP5 A:1001;
B:1002;
Valid;
Valid;
none;
none;
submit data
219.135 C6 H10 N3 O4 P Cc1nc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EPO 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAULOBACTER CRESCENTUS THIC COMPLEXED WITH HMP-P CAULOBACTER CRESCENTUS ALPHA-BETA BARREL SAM SUPERFAMILY THIAMINE BIOSYNTHESIS BIOSYNTHETIC PROTEIN
Ref.: RECONSTITUTION OF THIC IN THIAMINE PYRIMIDINE BIOSYNTHESIS EXPANDS THE RADICAL SAM SUPERFAMILY NAT.CHEM.BIOL. V. 4 758 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3EPO - MP5 C6 H10 N3 O4 P Cc1ncc(c(n....
2 3EPN - IRN C8 H13 N2 O7 P c1cn(cn1)[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3EPO - MP5 C6 H10 N3 O4 P Cc1ncc(c(n....
2 3EPN - IRN C8 H13 N2 O7 P c1cn(cn1)[....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4S27 - MET C5 H11 N O2 S CSCC[C@@H]....
2 4S25 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 4S28 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
4 4S26 - IRN C8 H13 N2 O7 P c1cn(cn1)[....
5 4S29 - IRN C8 H13 N2 O7 P c1cn(cn1)[....
6 3EPO - MP5 C6 H10 N3 O4 P Cc1ncc(c(n....
7 3EPN - IRN C8 H13 N2 O7 P c1cn(cn1)[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MP5; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 MP5 1 1
2 HMH 0.511111 0.686275
3 TPS 0.449275 0.705882
4 PMP 0.438596 0.728814
5 TPU 0.430556 0.7
6 PLR 0.425926 0.678571
7 TPW 0.424658 0.723077
8 DPX 0.424658 0.705882
9 TZD 0.413333 0.631579
10 FQP 0.409836 0.872727
11 TPP 0.407895 0.676056
12 PYI 0.407895 0.712121
13 PLP 0.403509 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EPO; Ligand: MP5; Similar sites found: 50
This union binding pocket(no: 1) in the query (biounit: 3epo.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RF7 ARG 0.005232 0.42759 1.14379
2 4IP7 FLC 0.01539 0.41134 1.4733
3 3G5N PB2 0.02496 0.4057 1.68067
4 4CQB MLI 0.0104 0.41938 1.89125
5 1T9D PYD 0.0101 0.40756 2.21566
6 1T10 F6P 0.02288 0.40482 2.31405
7 3UDG TMP 0.0006674 0.4257 2.32558
8 3H22 B53 0.01174 0.4085 2.3569
9 1KKR 2AS 0.01126 0.41984 2.90557
10 1O68 KIV 0.007916 0.42608 2.90909
11 5FYR INS 0.01583 0.40123 3.02013
12 3GLC R5P 0.006241 0.41743 3.05085
13 3T7V MD0 0.001077 0.47012 3.14286
14 3ISO GSH 0.02197 0.40531 3.21101
15 2FHE GSH 0.026 0.40132 3.24074
16 4K38 SAM 0.004923 0.40673 3.24324
17 4K37 SAM 0.007471 0.40595 3.24324
18 3U6W KIV 0.00261 0.45342 3.27869
19 3QDK QDK 0.0159 0.40058 3.4965
20 3EXS 5RP 0.009195 0.40949 3.61991
21 4RW3 IPD 0.009655 0.41699 3.64238
22 5TH5 MET 0.01761 0.40834 3.80228
23 4N14 WR7 0.01788 0.41644 3.82166
24 1Z82 G3P 0.02533 0.40024 4.1791
25 3LN9 FLC 0.02754 0.41167 4.31655
26 1OF8 PEP 0.01563 0.40659 4.32432
27 1TB3 FMN 0.009656 0.40943 4.54545
28 3NZ1 3NY 0.01325 0.415 4.98084
29 4WOE ADP 0.014 0.41638 5.06536
30 2XG5 EC5 0.007104 0.442 5.20231
31 2XG5 EC2 0.007104 0.442 5.20231
32 4FFG 0U8 0.006106 0.43276 5.28455
33 3UU7 2OH 0.01157 0.41859 5.57769
34 1L5Y BEF 0.003523 0.44244 5.80645
35 2TPS TPS 0.001138 0.40249 6.1674
36 5H5O PCG 0.01144 0.40121 6.20155
37 4M26 AKG 0.02421 0.40268 6.59341
38 1XI9 PLP 0.009927 0.41639 6.89655
39 2HK1 FUD 0.02009 0.40115 7.11974
40 4PBG BGP 0.0202 0.40103 7.26496
41 1G0N PHH 0.02462 0.40215 7.42049
42 3KL3 DHI 0.01585 0.41342 7.4813
43 1P0Z FLC 0.02557 0.40004 7.63359
44 1MFI FHC 0.02323 0.40454 7.89474
45 1NC4 DOF 0.0244 0.40191 8.1448
46 5LXB 7A9 0.02698 0.40005 11.5702
47 2RDT 2RD 0.009271 0.41149 12.1447
48 1BRW URA 0.0241 0.40294 12.4711
49 1KGI T4A 0.01007 0.40018 12.5984
50 1BHX ASP PHE GLU GLU ILE 0.005941 0.42281 16.3265
Pocket No.: 2; Query (leader) PDB : 3EPO; Ligand: MP5; 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: 3epo.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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