Receptor
PDB id Resolution Class Description Source Keywords
2GTF 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF NITROPHORIN 2 COMPLEX WITH PYRIMIDINE RHODNIUS PROLIXUS BETA BARREL LIPOCALIN FERRIC HEME PYRIMIDINE TRANSPORT PROTEIN
Ref.: CRYSTAL STRUCTURES, LIGAND INDUCED CONFORMATIONAL CHANGE AND HEME DEFORMATION IN COMPLEXES OF NITROPHORIN 2, A NITRIC OXIDE TRANSPORT PROTEIN FROM RHODNIUS PROLIXUS TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM X:201;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
P1R X:202;
Valid;
none;
submit data
80.088 C4 H4 N2 c1cnc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GTF 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF NITROPHORIN 2 COMPLEX WITH PYRIMIDINE RHODNIUS PROLIXUS BETA BARREL LIPOCALIN FERRIC HEME PYRIMIDINE TRANSPORT PROTEIN
Ref.: CRYSTAL STRUCTURES, LIGAND INDUCED CONFORMATIONAL CHANGE AND HEME DEFORMATION IN COMPLEXES OF NITROPHORIN 2, A NITRIC OXIDE TRANSPORT PROTEIN FROM RHODNIUS PROLIXUS TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2GTF - P1R C4 H4 N2 c1cncnc1
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4XMF - HSM C5 H9 N3 c1c(nc[nH]....
2 4XMH - GLY GLY GLY n/a n/a
3 2GTF - P1R C4 H4 N2 c1cncnc1
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4XMF - HSM C5 H9 N3 c1c(nc[nH]....
2 4XMH - GLY GLY GLY n/a n/a
3 4HPD Ka = 1780 M^-1 HCS C4 H9 N O2 S C(CS)[C@@H....
4 4HPC Ka = 167 M^-1 CYS C3 H7 N O2 S C([C@@H](C....
5 1U18 - HSM C5 H9 N3 c1c(nc[nH]....
6 2GTF - P1R C4 H4 N2 c1cncnc1
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P1R; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 P1R 1 1
2 0PY 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GTF; Ligand: P1R; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 2gtf.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QKQ MAN 0.0002584 0.46532 2.11268
2 1LSH PLD 0.0001333 0.41998 3.33333
3 3SAO DBH 0.00004632 0.43086 3.75
4 5KJW 53C 0.00007852 0.4108 3.88889
5 4DQ2 BTX 0.002577 0.40164 3.88889
6 4OYA 1VE 0.002093 0.4784 4.44444
7 5HV7 RBL 0.0002789 0.43084 4.44444
8 2RCU BUJ 0.001157 0.47194 5.55556
9 3T1A 5MA 0.001067 0.44917 6.11111
10 3ZJX BOG 0.0000214 0.40156 7.22222
11 3TTZ 07N 0.0002858 0.47956 7.77778
12 2DQU CPD 0.003942 0.40586 9.44444
13 2OFV 242 0.001381 0.43427 10
14 4QYN RTL 0.002913 0.42862 12.0301
15 1KZN CBN 0.002735 0.44263 12.7778
16 5HES 032 0.000332 0.47602 13.3333
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