Receptor
PDB id Resolution Class Description Source Keywords
4NTK 1.6 Å EC: 4.1.2.50 QUED FROM E. COLI ESCHERICHIA COLI T-FOLD 6-PTPS QUEUOSINE BIOSYNTHESIS ENZYME SEPIAPTERIN LYASE
Ref.: BIOCHEMICAL AND STRUCTURAL STUDIES OF 6-CARBOXY-5,6,7,8-TETRAHYDROPTERIN SYNTHASE REVEAL MOLECULAR BASIS OF CATALYTIC PROMISCUITY WITHIN THE TUNNEL-FOLD SUPERFAMILY. J.BIOL.CHEM. V. 289 23641 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN C:201;
B:201;
D:201;
A:201;
F:201;
E:201;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
ZSP C:202;
F:202;
A:202;
B:202;
E:202;
D:202;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
237.215 C9 H11 N5 O3 C/C(=...
ACT A:203;
C:203;
D:203;
B:203;
E:203;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NTK 1.6 Å EC: 4.1.2.50 QUED FROM E. COLI ESCHERICHIA COLI T-FOLD 6-PTPS QUEUOSINE BIOSYNTHESIS ENZYME SEPIAPTERIN LYASE
Ref.: BIOCHEMICAL AND STRUCTURAL STUDIES OF 6-CARBOXY-5,6,7,8-TETRAHYDROPTERIN SYNTHASE REVEAL MOLECULAR BASIS OF CATALYTIC PROMISCUITY WITHIN THE TUNNEL-FOLD SUPERFAMILY. J.BIOL.CHEM. V. 289 23641 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4NTK - ZSP C9 H11 N5 O3 C/C(=C(C1=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4NTK - ZSP C9 H11 N5 O3 C/C(=C(C1=....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4NTK - ZSP C9 H11 N5 O3 C/C(=C(C1=....
2 1B66 - BIO C9 H11 N5 O3 C[C@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZSP; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 ZSP 1 1
2 PH2 0.482143 0.852459
3 44W 0.481481 0.816667
4 HBI 0.45 1
5 78H 0.405405 0.828125
6 2PH 0.4 0.746479
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NTK; Ligand: ZSP; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 4ntk.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BP1 GUN 0.000252 0.50226 1.65289
2 2V5E SCR 0.007165 0.43295 1.65289
3 4FGC PQ0 0.004326 0.43414 5.78512
4 3MJY IJZ 0.009828 0.42586 5.78512
5 3MJY FMN 0.009828 0.42586 5.78512
6 1SQL GUN 0.0002155 0.50314 7.43802
7 4IGH FMN 0.03901 0.41839 7.43802
8 4IGH 1EA 0.03901 0.41839 7.43802
9 4IGH ORO 0.03901 0.41839 7.43802
10 1VBO MAN MAN MAN 0.02538 0.40337 8.26446
11 1W6O LAT 0.005482 0.43215 9.09091
12 3OIX FMN 0.005105 0.42867 9.91736
13 1NBU PH2 0.000528 0.45806 10.9244
14 2A0S BIO 0.0001546 0.48249 30.5785
15 1Y13 BIO 0.0000000001107 0.79157 37.1901
Pocket No.: 2; Query (leader) PDB : 4NTK; Ligand: ZSP; 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: 4ntk.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4NTK; Ligand: ZSP; 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: 4ntk.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4NTK; Ligand: ZSP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ntk.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4NTK; Ligand: ZSP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4ntk.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4NTK; Ligand: ZSP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4ntk.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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