Receptor
PDB id Resolution Class Description Source Keywords
2IW4 2.15 Å EC: 3.6.1.1 CRYSTAL STRUCTURE OF BASILLUS SUBTILIS FAMILY II INORGANIC PYROPHOSPHATASE MUTANT, H98Q, IN COMPLEX WITH PNP BACILLUS SUBTILIS HYDROLASE PYROPHOSPHATASE SUBSTRATE COMPLEX MUTANT MANGAMETAL-BINDING
Ref.: A TRIMETAL SITE AND SUBSTRATE DISTORTION IN A FAMIL INORGANIC PYROPHOSPHATASE. J.BIOL.CHEM. V. 282 1422 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:1309;
A:1310;
B:1311;
B:1312;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
GOL B:1315;
B:1316;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:1312;
B:1314;
A:1311;
B:1313;
Part of Protein;
Part of Protein;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
2PN A:1315;
B:1318;
Valid;
Valid;
none;
none;
Kd = 12 uM
176.99 H5 N O6 P2 N(P(=...
MN A:1313;
A:1314;
B:1317;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
PG4 B:1309;
B:1310;
Invalid;
Invalid;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
SO4 A:1316;
B:1319;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2HAW 1.75 Å EC: 3.6.1.1 CRYSTAL STRUCTURE OF FAMILY II INORGANIC PYROPHOSPHATASE IN WITH PNP BACILLUS SUBTILIS PYROPHOSPHATASE SUBSTRATE COMPLEX HYDROLASE
Ref.: A TRIMETAL SITE AND SUBSTRATE DISTORTION IN A FAMIL INORGANIC PYROPHOSPHATASE J.BIOL.CHEM. V. 282 1422 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2HAW Kd = 12 uM 2PN H5 N O6 P2 N(P(=O)(O)....
2 2IW4 Kd = 12 uM 2PN H5 N O6 P2 N(P(=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 5 families.
1 2HAW Kd = 12 uM 2PN H5 N O6 P2 N(P(=O)(O)....
2 2IW4 Kd = 12 uM 2PN H5 N O6 P2 N(P(=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 5 families.
1 2HAW Kd = 12 uM 2PN H5 N O6 P2 N(P(=O)(O)....
2 2IW4 Kd = 12 uM 2PN H5 N O6 P2 N(P(=O)(O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2PN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2PN 1 1
2 PPK 0.473684 0.9
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HAW; Ligand: 2PN; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 2haw.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Y42 TYR 0.005015 0.40061 2.26537
2 4P7X AKG 0.01002 0.41853 3.08219
3 1NJF ADP 0.01636 0.40709 3.2
4 5KOR GDP 0.02285 0.40452 3.55987
5 1FDQ HXA 0.04014 0.40006 15.2672
6 3N9Y CLR 0.01988 0.41242 24.5614
7 2QB8 ATP 0.0003393 0.41395 38.1877
Pocket No.: 2; Query (leader) PDB : 2HAW; Ligand: 2PN; 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: 2haw.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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