Receptor
PDB id Resolution Class Description Source Keywords
5A61 1.5 Å EC: 3.6.1.25 CRYSTAL STRUCTURE OF FULL-LENGTH E. COLI YGIF IN COMPLEX WITH TRIPOLYPHOSPHATE AND TWO MANGANESE IONS. ESCHERICHIA COLI K-12 HYDROLASE TRIPOLYPHOSPHATE TRIPHOSPHATE TUNNEL METALLOENZY
Ref.: STRUCTURAL DETERMINANTS FOR SUBSTRATE BINDING AND C IN TRIPHOSPHATE TUNNEL METALLOENZYMES. J.BIOL.CHEM. V. 290 23348 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3PO A:500;
Valid;
none;
submit data
257.955 H5 O10 P3 OP(=O...
EDO A:1000;
A:1001;
A:1002;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MN A:502;
A:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A61 1.5 Å EC: 3.6.1.25 CRYSTAL STRUCTURE OF FULL-LENGTH E. COLI YGIF IN COMPLEX WITH TRIPOLYPHOSPHATE AND TWO MANGANESE IONS. ESCHERICHIA COLI K-12 HYDROLASE TRIPOLYPHOSPHATE TRIPHOSPHATE TUNNEL METALLOENZY
Ref.: STRUCTURAL DETERMINANTS FOR SUBSTRATE BINDING AND C IN TRIPHOSPHATE TUNNEL METALLOENZYMES. J.BIOL.CHEM. V. 290 23348 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5A61 - 3PO H5 O10 P3 OP(=O)(O)O....
2 5A60 - 3PO H5 O10 P3 OP(=O)(O)O....
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 5A61 - 3PO H5 O10 P3 OP(=O)(O)O....
2 5A60 - 3PO H5 O10 P3 OP(=O)(O)O....
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 5A61 - 3PO H5 O10 P3 OP(=O)(O)O....
2 5A60 - 3PO H5 O10 P3 OP(=O)(O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3PO; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 3PO 1 1
2 PPV 0.6 1
3 PIS 0.5 0.84
4 P22 0.44 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A61; Ligand: 3PO; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 5a61.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GQG DCD 0.01014 0.41106 1.71429
2 3DNT ATP 0.01041 0.41376 2.06897
3 1DY4 SNP 0.03564 0.41813 2.07373
4 2RFZ CTR 0.01705 0.40186 2.09302
5 2GC0 PAN 0.002247 0.43623 2.12766
6 2WA4 069 0.02993 0.40274 2.86533
7 1DZK PRZ 0.01129 0.40139 3.18471
8 3LVW GSH 0.03134 0.4038 3.21839
9 1OLM VTQ 0.01784 0.40245 3.22581
10 5F3I 5UJ 0.03251 0.41632 3.88889
11 4YGF AZM 0.01635 0.40112 4.2735
12 3N0Y APC 0.00001076 0.5572 4.46927
13 3G3R ANP 0.00000002657 0.59349 5.76271
14 4QJP V1F 0.01794 0.40381 6.08365
15 1J3R 6PG 0.002924 0.41713 6.84211
16 1EWF PC1 0.03112 0.40779 6.89655
17 4S3R 7SA 0.02658 0.40425 8.04598
18 3B00 16A 0.00751 0.40521 9.92647
19 4MNS 2AX 0.04306 0.40623 10.6918
20 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.01008 0.40761 12.3894
21 5A67 3PO 0.00000000007359 0.71281 14.6226
22 3QP8 HL0 0.007144 0.41066 17.3913
23 4BJ8 BTN 0.006017 0.41413 30.1587
24 5A65 TPP 0.000001838 0.58628 35.023
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