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Receptor
PDB id Resolution Class Description Source Keywords
4C6F 1.26 Å EC: 3.5.2.3 CRYSTAL STRUCTURE OF THE DIHYDROOROTASE DOMAIN OF HUMAN CAD BOUND TO SUBSTRATE AT PH 6.5 HOMO SAPIENS HYDROLASE AMIDOHYDROLASE SUPERFAMILY METALLOENZYME ZINC BHISTIDINATE ANION
Ref.: STRUCTURE, FUNCTIONAL CHARACTERIZATION AND EVOLUTIO DIHYDROOROTASE DOMAIN OF HUMAN CAD. STRUCTURE V. 22 185 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NCD A:1411;
Valid;
none;
submit data
176.127 C5 H8 N2 O5 C([C@...
ZN A:2826;
A:2825;
A:2827;
A:2829;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
FMT A:2830;
A:2832;
A:2828;
A:2831;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
DOR A:1410;
Valid;
none;
submit data
158.112 C5 H6 N2 O4 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4C6F 1.26 Å EC: 3.5.2.3 CRYSTAL STRUCTURE OF THE DIHYDROOROTASE DOMAIN OF HUMAN CAD BOUND TO SUBSTRATE AT PH 6.5 HOMO SAPIENS HYDROLASE AMIDOHYDROLASE SUPERFAMILY METALLOENZYME ZINC BHISTIDINATE ANION
Ref.: STRUCTURE, FUNCTIONAL CHARACTERIZATION AND EVOLUTIO DIHYDROOROTASE DOMAIN OF HUMAN CAD. STRUCTURE V. 22 185 2014
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6HFJ - DOR C5 H6 N2 O4 C1[C@H](NC....
2 4C6E - DOR C5 H6 N2 O4 C1[C@H](NC....
3 6HFS - NCD C5 H8 N2 O5 C([C@@H](C....
4 4C6F - DOR C5 H6 N2 O4 C1[C@H](NC....
5 4C6M - FOT C5 H3 F N2 O4 C1(=C(NC(=....
6 6HG3 - DOR C5 H6 N2 O4 C1[C@H](NC....
7 6HFL - DOR C5 H6 N2 O4 C1[C@H](NC....
8 6HFU - NCD C5 H8 N2 O5 C([C@@H](C....
9 6HG2 - FOT C5 H3 F N2 O4 C1(=C(NC(=....
10 4C6J - DOR C5 H6 N2 O4 C1[C@H](NC....
11 6HFN - DOR C5 H6 N2 O4 C1[C@H](NC....
12 4C6D - NCD C5 H8 N2 O5 C([C@@H](C....
13 4C6N - NCD C5 H8 N2 O5 C([C@@H](C....
14 4C6I - DOR C5 H6 N2 O4 C1[C@H](NC....
15 6HFR - NCD C5 H8 N2 O5 C([C@@H](C....
16 6HFH - DOR C5 H6 N2 O4 C1[C@H](NC....
17 4C6Q - ORO C5 H4 N2 O4 C1=C(NC(=O....
18 6HFQ - DOR C5 H6 N2 O4 C1[C@H](NC....
19 4C6K - DOR C5 H6 N2 O4 C1[C@H](NC....
20 6HFP - DOR C5 H6 N2 O4 C1[C@H](NC....
21 6HFK - DOR C5 H6 N2 O4 C1[C@H](NC....
22 4C6L - FOT C5 H3 F N2 O4 C1(=C(NC(=....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6HFJ - DOR C5 H6 N2 O4 C1[C@H](NC....
2 4C6E - DOR C5 H6 N2 O4 C1[C@H](NC....
3 6HFS - NCD C5 H8 N2 O5 C([C@@H](C....
4 4C6F - DOR C5 H6 N2 O4 C1[C@H](NC....
5 4C6M - FOT C5 H3 F N2 O4 C1(=C(NC(=....
6 6HG3 - DOR C5 H6 N2 O4 C1[C@H](NC....
7 6HFL - DOR C5 H6 N2 O4 C1[C@H](NC....
8 6HFU - NCD C5 H8 N2 O5 C([C@@H](C....
9 6HG2 - FOT C5 H3 F N2 O4 C1(=C(NC(=....
10 4C6J - DOR C5 H6 N2 O4 C1[C@H](NC....
11 6HFN - DOR C5 H6 N2 O4 C1[C@H](NC....
12 4C6D - NCD C5 H8 N2 O5 C([C@@H](C....
13 4C6N - NCD C5 H8 N2 O5 C([C@@H](C....
14 4C6I - DOR C5 H6 N2 O4 C1[C@H](NC....
15 6HFR - NCD C5 H8 N2 O5 C([C@@H](C....
16 6HFH - DOR C5 H6 N2 O4 C1[C@H](NC....
17 4C6Q - ORO C5 H4 N2 O4 C1=C(NC(=O....
18 6HFQ - DOR C5 H6 N2 O4 C1[C@H](NC....
19 4C6K - DOR C5 H6 N2 O4 C1[C@H](NC....
20 6HFP - DOR C5 H6 N2 O4 C1[C@H](NC....
21 6HFK - DOR C5 H6 N2 O4 C1[C@H](NC....
22 4C6L - FOT C5 H3 F N2 O4 C1(=C(NC(=....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6HFJ - DOR C5 H6 N2 O4 C1[C@H](NC....
2 4C6E - DOR C5 H6 N2 O4 C1[C@H](NC....
3 6HFS - NCD C5 H8 N2 O5 C([C@@H](C....
4 4C6F - DOR C5 H6 N2 O4 C1[C@H](NC....
5 4C6M - FOT C5 H3 F N2 O4 C1(=C(NC(=....
6 6HG3 - DOR C5 H6 N2 O4 C1[C@H](NC....
7 6HFL - DOR C5 H6 N2 O4 C1[C@H](NC....
8 6HFU - NCD C5 H8 N2 O5 C([C@@H](C....
9 6HG2 - FOT C5 H3 F N2 O4 C1(=C(NC(=....
10 4C6J - DOR C5 H6 N2 O4 C1[C@H](NC....
11 6HFN - DOR C5 H6 N2 O4 C1[C@H](NC....
12 4C6D - NCD C5 H8 N2 O5 C([C@@H](C....
13 4C6N - NCD C5 H8 N2 O5 C([C@@H](C....
14 4C6I - DOR C5 H6 N2 O4 C1[C@H](NC....
15 6HFR - NCD C5 H8 N2 O5 C([C@@H](C....
16 6HFH - DOR C5 H6 N2 O4 C1[C@H](NC....
17 4C6Q - ORO C5 H4 N2 O4 C1=C(NC(=O....
18 6HFQ - DOR C5 H6 N2 O4 C1[C@H](NC....
19 4C6K - DOR C5 H6 N2 O4 C1[C@H](NC....
20 6HFP - DOR C5 H6 N2 O4 C1[C@H](NC....
21 6HFK - DOR C5 H6 N2 O4 C1[C@H](NC....
22 4C6L - FOT C5 H3 F N2 O4 C1(=C(NC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; 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
Ligand no: 2; Ligand: DOR; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DOR 1 1
2 OXC 0.416667 0.844444
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C6F; Ligand: DOR; Similar sites found with APoc: 13
This union binding pocket(no: 1) in the query (biounit: 4c6f.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4UP4 GAL NAG 1.27226
2 6BQ6 TER 2.41692
3 3GIQ G01 2.79898
4 2HXT EHM 3.56234
5 3OVR 5SP 4.38596
6 3CTL S6P 5.19481
7 3KB6 LAC 6.58683
8 4E1O PLP PVH 7.88804
9 1FWE HAE 9.43396
10 4O9S 2RY 9.76744
11 4UBP HAE 9.90099
12 4LCQ URQ 39.6947
13 2FVK DUC 44.5293
Pocket No.: 2; Query (leader) PDB : 4C6F; Ligand: DOR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4c6f.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4C6F; Ligand: NCD; Similar sites found with APoc: 13
This union binding pocket(no: 3) in the query (biounit: 4c6f.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4UP4 GAL NAG 1.27226
2 6BQ6 TER 2.41692
3 3GIQ G01 2.79898
4 2HXT EHM 3.56234
5 3OVR 5SP 4.38596
6 3CTL S6P 5.19481
7 3KB6 LAC 6.58683
8 4E1O PLP PVH 7.88804
9 1FWE HAE 9.43396
10 4O9S 2RY 9.76744
11 4UBP HAE 9.90099
12 4LCQ URQ 39.6947
13 2FVK DUC 44.5293
Pocket No.: 4; Query (leader) PDB : 4C6F; Ligand: NCD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4c6f.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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