Receptor
PDB id Resolution Class Description Source Keywords
2Z26 1.29 Å EC: 3.5.2.3 THR110ALA DIHYDROOROTASE FROM E. COLI ESCHERICHIA COLI TIM BARREL HYDROLASE
Ref.: KINETIC AND STRUCTURAL ANALYSIS OF MUTANT ESCHERICHIA COLI DIHYDROOROTASES: A FLEXIBLE LOOP STABILIZES THE TRANSITION STATE BIOCHEMISTRY V. 46 10538 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DOR A:1410;
B:1430;
Valid;
Valid;
none;
none;
submit data
158.112 C5 H6 N2 O4 C1[C@...
MLI A:1440;
Invalid;
none;
submit data
102.046 C3 H2 O4 C(C(=...
NCD B:1420;
Valid;
none;
submit data
176.127 C5 H8 N2 O5 C([C@...
ZN A:400;
A:401;
B:400;
B:401;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2EG7 2 Å EC: 3.5.2.3 THE CRYSTAL STRUCTURE OF E. COLI DIHYDROOROTASE COMPLEXED WI ESCHERICHIA COLI AMIDOHYDROLASE TIM BARREL HYDROLASE
Ref.: STRUCTURES OF LIGAND-FREE AND INHIBITOR COMPLEXES O DIHYDROOROTASE FROM ESCHERICHIA COLI: IMPLICATIONS MOVEMENT IN INHIBITOR DESIGN J.MOL.BIOL. V. 370 812 2007
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2Z28 - NCD C5 H8 N2 O5 C([C@@H](C....
2 2Z25 - NCD C5 H8 N2 O5 C([C@@H](C....
3 2EG8 Ki = 31.8 uM FOT C5 H3 F N2 O4 C1(=C(NC(=....
4 2Z2A - NCD C5 H8 N2 O5 C([C@@H](C....
5 2Z26 - NCD C5 H8 N2 O5 C([C@@H](C....
6 2Z24 - NCD C5 H8 N2 O5 C([C@@H](C....
7 1XGE Kd = 20.8 uM DOR C5 H6 N2 O4 C1[C@H](NC....
8 1J79 - ORO C5 H4 N2 O4 C1=C(NC(=O....
9 2Z29 - NCD C5 H8 N2 O5 C([C@@H](C....
10 2EG7 Ki = 1.3 uM OTD C6 H6 N2 O5 C1=C(NC(=O....
11 2Z27 - NCD C5 H8 N2 O5 C([C@@H](C....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2Z28 - NCD C5 H8 N2 O5 C([C@@H](C....
2 2Z25 - NCD C5 H8 N2 O5 C([C@@H](C....
3 2EG8 Ki = 31.8 uM FOT C5 H3 F N2 O4 C1(=C(NC(=....
4 2Z2A - NCD C5 H8 N2 O5 C([C@@H](C....
5 2Z26 - NCD C5 H8 N2 O5 C([C@@H](C....
6 2Z24 - NCD C5 H8 N2 O5 C([C@@H](C....
7 1XGE Kd = 20.8 uM DOR C5 H6 N2 O4 C1[C@H](NC....
8 1J79 - ORO C5 H4 N2 O4 C1=C(NC(=O....
9 2Z29 - NCD C5 H8 N2 O5 C([C@@H](C....
10 2EG7 Ki = 1.3 uM OTD C6 H6 N2 O5 C1=C(NC(=O....
11 2Z27 - NCD C5 H8 N2 O5 C([C@@H](C....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2Z28 - NCD C5 H8 N2 O5 C([C@@H](C....
2 2Z25 - NCD C5 H8 N2 O5 C([C@@H](C....
3 2EG8 Ki = 31.8 uM FOT C5 H3 F N2 O4 C1(=C(NC(=....
4 2Z2A - NCD C5 H8 N2 O5 C([C@@H](C....
5 2Z26 - NCD C5 H8 N2 O5 C([C@@H](C....
6 2Z24 - NCD C5 H8 N2 O5 C([C@@H](C....
7 1XGE Kd = 20.8 uM DOR C5 H6 N2 O4 C1[C@H](NC....
8 1J79 - ORO C5 H4 N2 O4 C1=C(NC(=O....
9 2Z29 - NCD C5 H8 N2 O5 C([C@@H](C....
10 2EG7 Ki = 1.3 uM OTD C6 H6 N2 O5 C1=C(NC(=O....
11 2Z27 - NCD C5 H8 N2 O5 C([C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DOR; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DOR 1 1
2 OXC 0.416667 0.844444
Ligand no: 2; Ligand: NCD; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 NCD 1 1
2 OEM 0.5 0.621622
3 UGC 0.433333 0.72973
4 NFQ 0.428571 0.777778
5 CDT 0.421053 0.690476
6 ASP 0.4 0.705882
7 DAS 0.4 0.705882
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2EG7; Ligand: OTD; 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: 2eg7.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2EG7; Ligand: OTD; Similar sites found: 8
This union binding pocket(no: 2) in the query (biounit: 2eg7.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OTX AP5 0.01856 0.4132 2.01729
2 2FVK DUC 0.0000007531 0.62232 2.88184
3 4LCQ URQ 0.000002348 0.54642 2.88184
4 3URB DPF 0.01721 0.40266 4.61095
5 4LZJ 22H 0.01768 0.40412 6.27063
6 3KB6 LAC 0.0008678 0.43852 8.38323
7 2I6A 5I5 0.01272 0.40095 8.69565
8 1FWE HAE 0.001215 0.45871 12
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