Receptor
PDB id Resolution Class Description Source Keywords
2A0S 2.2 Å EC: 4.2.3.12 CRYSTAL STRUCTURE OF 6-PYRUVOYL TETRAHYDROPTERIN SYNTHASE (P PLASMODIUM VIVAX AT 2.2 A RESOLUTION PLASMODIUM VIVAX SGPP STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVEPYRUVOYL TETRAHYDROPTERIN SYNTHASE PTPS PLASMODIUM VIVAXSTRUCTURAL GENOMICS OF PATHOGENIC PROTOZOA CONSORTIUM LYASBIOSYNTHETIC PROTEIN
Ref.: CRYSTAL STRUCTURE OF 6-PYRUVOYL TETRAHYDROPTERIN SY (PTPS) FROM PLASMODIUM VIVAX AT 2.2 A RESOLUTION TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BIO A:282;
B:382;
Valid;
Valid;
none;
none;
submit data
237.215 C9 H11 N5 O3 C[C@H...
ZN A:281;
B:381;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2A0S 2.2 Å EC: 4.2.3.12 CRYSTAL STRUCTURE OF 6-PYRUVOYL TETRAHYDROPTERIN SYNTHASE (P PLASMODIUM VIVAX AT 2.2 A RESOLUTION PLASMODIUM VIVAX SGPP STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVEPYRUVOYL TETRAHYDROPTERIN SYNTHASE PTPS PLASMODIUM VIVAXSTRUCTURAL GENOMICS OF PATHOGENIC PROTOZOA CONSORTIUM LYASBIOSYNTHETIC PROTEIN
Ref.: CRYSTAL STRUCTURE OF 6-PYRUVOYL TETRAHYDROPTERIN SY (PTPS) FROM PLASMODIUM VIVAX AT 2.2 A RESOLUTION TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2A0S - BIO C9 H11 N5 O3 C[C@H]([C@....
70% 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 2A0S - BIO C9 H11 N5 O3 C[C@H]([C@....
2 1Y13 - BIO C9 H11 N5 O3 C[C@H]([C@....
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 2A0S - BIO C9 H11 N5 O3 C[C@H]([C@....
2 1Y13 - BIO C9 H11 N5 O3 C[C@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BIO; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 BIO 1 1
2 MPU 0.701754 0.830508
3 NEU 0.701754 0.830508
4 NEO 0.701754 0.830508
5 HHR 0.483333 0.818182
6 HHS 0.47541 0.884615
7 PMM 0.432836 0.707692
8 HH2 0.408451 0.686567
9 PE0 0.403509 0.82
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2A0S; Ligand: BIO; Similar sites found: 49
This union binding pocket(no: 1) in the query (biounit: 2a0s.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NU4 MLA 0.005034 0.4724 None
2 3QDT A2G GAL 0.005414 0.44466 None
3 3F81 STT 0.02817 0.41554 None
4 3VHZ L2P GLC MAN SGA 0.009179 0.40597 None
5 2NZ2 ASP 0.004485 0.42364 1.66667
6 2XD9 XD9 0.04807 0.40091 2.39521
7 3BHO B4P 0.02342 0.4268 2.88462
8 3MAG 3MA 0.0337 0.41826 3.33333
9 3BP1 GUN 0.01255 0.41636 3.33333
10 3NOJ PYR 0.01743 0.40077 3.33333
11 3TKA CTN 0.000521 0.54627 3.88889
12 2ZWS PLM 0.0005689 0.52535 3.88889
13 1W3R PYR 0.004024 0.45098 3.88889
14 1V5F FAD 0.01334 0.42521 3.88889
15 1V5F TPP 0.01334 0.42521 3.88889
16 2WGC SIA GAL BGC 0.02605 0.43226 4.09357
17 1RSD PSB 0.02288 0.42026 4.13223
18 3K3G MMU 0.001189 0.45126 5
19 4COQ SAN 0.00341 0.44052 5
20 3HU3 AGS 0.004521 0.41416 5.55556
21 2B7N NTM 0.01267 0.40928 5.55556
22 2Q8H TF4 0.04161 0.40675 5.55556
23 3P3N AKG 0.02092 0.40455 5.55556
24 2UYQ SAM 0.02128 0.40368 5.55556
25 4DN8 BMA 0.008737 0.4219 5.76923
26 1SS4 GSH 0.001795 0.50726 5.88235
27 1A5Z OXM 0.001258 0.47574 6.11111
28 4M7F BM3 0.0009809 0.4517 6.11111
29 2WR8 SAH 0.0002054 0.43725 6.11111
30 3S9K CIT 0.02808 0.42118 6.11111
31 4LHM AZZ 0.02008 0.40042 6.11111
32 4GO7 THR 0.003523 0.41789 6.66667
33 3U7Y FLC 0.003783 0.48107 7.22222
34 4M51 BEZ 0.02512 0.41181 7.22222
35 3KPE TM3 0.0005442 0.47677 7.69231
36 1GJW GLC 0.01144 0.42234 7.77778
37 3FS8 ACO 0.001308 0.44508 8.33333
38 1T0S BML 0.0339 0.40534 9.30233
39 1BTN I3P 0.03408 0.42618 9.43396
40 1Y1A GSH 0.0378 0.42395 10
41 1ULE GLA GAL NAG 0.02452 0.41233 10
42 1RZM E4P 0.01613 0.41526 10.5556
43 4F8L GAL 0.0349 0.42505 13.1034
44 2ZO9 MLI 0.005104 0.4092 17.7778
45 4RJK PYR 0.04109 0.40117 18.8889
46 1B66 BIO 0.00000003132 0.66215 29.2857
47 4NTK ZSP 0.0001546 0.48249 30.5785
48 4NTM 2K8 0.0001279 0.49259 31.405
49 1O9U ADZ 0.003443 0.46238 38.8889
Pocket No.: 2; Query (leader) PDB : 2A0S; Ligand: BIO; 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: 2a0s.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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