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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 ESCHERICH DIHYDROOROTASES: A FLEXIBLE LOOP STABILIZES THE TRA 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: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 NCD 1 1
2 OEM 0.5 0.621622
3 EKQ 0.454545 0.627907
4 EKN 0.444444 0.658537
5 UGC 0.433333 0.72973
6 NFQ 0.428571 0.777778
7 CDT 0.421053 0.690476
8 DAS 0.4 0.705882
9 ASP 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 with APoc: 30
This union binding pocket(no: 1) in the query (biounit: 2eg7.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3C6K MTA 2.01729
2 3C6K SPD 2.01729
3 1M5W DXP 2.88066
4 2FVK DUC 2.88184
5 4LCQ URQ 2.88184
6 3GIQ G01 2.88184
7 1SJD NPG 2.88184
8 1TKK ALA GLU 3.17003
9 3OVR 5SP 3.50877
10 1XVB BHL 3.52941
11 3LSJ PLM COA 3.63636
12 6AM8 PLT 4.03458
13 2VK2 GZL 4.57516
14 3URB DPF 4.61095
15 4D52 GXL 4.7619
16 3TLJ SAH 4.89914
17 1LUA NAP 5.22648
18 5XFV FMN 5.38922
19 4ZAC 4LU 5.76369
20 4ZAD 4LU 5.76369
21 1LNX URI 6.17284
22 4LZJ 22H 6.27063
23 4WOP CTP 7.11111
24 6CUZ FEV 7.4928
25 6AMI TRP 7.78098
26 5KY3 GFB 10
27 1XLI GLT 10.6628
28 4XRZ SI6 11.5274
29 1FWE HAE 12
30 4UBP HAE 13.8614
Pocket No.: 2; Query (leader) PDB : 2EG7; Ligand: OTD; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 2eg7.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2UVO NAG 1.16959
2 3OTX AP5 2.01729
3 2REG CHT 3.69128
4 5Z20 OXM 5.50725
5 3KB6 LAC 8.38323
6 2I6A 5I5 8.69565
7 4R3U 3KK 12.0253
8 4R3U 3HC 12.0253
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