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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 2 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 with APoc: 34
This union binding pocket(no: 1) in the query (biounit: 4ntk.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5GGN LEC None
2 1A78 TDG None
3 3BP1 GUN 1.65289
4 2V5E SCR 1.65289
5 2A2C ADP 4.13223
6 2A2C NG1 4.13223
7 3C3N FMN 4.95868
8 5DY5 5GR 4.95868
9 2B56 U5P 4.95868
10 1A8R GTP 4.95868
11 4FGC PQ0 5.78512
12 3MJY IJZ 5.78512
13 3MJY FMN 5.78512
14 5NEA 8V8 5.78512
15 5XQL C2E 6.61157
16 5WKC TP9 6.61157
17 3LL5 ADP 6.61157
18 1SQL GUN 7.43802
19 4IGH 1EA 7.43802
20 4IGH ORO 7.43802
21 4IGH FMN 7.43802
22 1VBO MAN MAN MAN 8.26446
23 1W6O LAT 9.09091
24 5GZZ GSH 9.09091
25 3OIX FMN 9.91736
26 1OVD FMN 9.91736
27 1OVD ORO 9.91736
28 3HRD NIO 10.7438
29 1NBU PH2 10.9244
30 5NFB 8VT 11.5702
31 1EP2 ORO 19.8347
32 1EP2 FMN 19.8347
33 2A0S BIO 30.5785
34 1Y13 BIO 37.1901
Pocket No.: 2; Query (leader) PDB : 4NTK; Ligand: ZSP; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 4ntk.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1IS3 LAT 1.65289
2 1C1L GAL BGC 1.65289
3 4WZH FMN 4.95868
4 5XFV FMN 5.78512
5 1EU1 MGD 5.78512
6 1F76 FMN 5.78512
7 1I7M PUT 11.9403
8 1GJW GLC 14.0496
Pocket No.: 3; Query (leader) PDB : 4NTK; Ligand: ZSP; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 4ntk.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3GXW SIN 2.91262
2 6F5W KG1 5.78512
3 1NV8 SAM 7.43802
4 2AG4 OLA 8.26446
5 2AG4 LP3 8.26446
6 4JX1 CAM 9.73451
7 4WUP 3UF 10.7438
8 4EWH T77 17.3554
Pocket No.: 4; Query (leader) PDB : 4NTK; Ligand: ZSP; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 4ntk.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5H4S RAM 1.65289
2 4YRD 3IT 1.65289
3 1WUR 8DG 2.47934
4 5YLF BGC 5.78512
5 1QPB TPP 8.26446
6 1QPB PYM 8.26446
Pocket No.: 5; Query (leader) PDB : 4NTK; Ligand: ZSP; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 4ntk.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1SR7 MOF 5.78512
Pocket No.: 6; Query (leader) PDB : 4NTK; Ligand: ZSP; Similar sites found with APoc: 2
This union binding pocket(no: 6) in the query (biounit: 4ntk.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3VV1 GAL FUC None
2 1I7A PHE 6.30631
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