Receptor
PDB id Resolution Class Description Source Keywords
1U18 1.96 Å NON-ENZYME: SIGNAL_HORMONE 1.96 A CRYSTAL STRUCTURE OF H60C MUTANT OF NITROPHORIN COMPLEXED WITH HISTAMINE RHODNIUS PROLIXUS LIPOCALIN BETA BARREL FERRIC HEME SIGNALING PROTEIN
Ref.: 1.96 A CRYSTAL STRUCTURE OF H60C MUTANT OF NITROPHORIN COMPLEXED WITH HISTAMINE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:201;
B:201;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
HSM A:401;
B:402;
Valid;
Valid;
none;
none;
submit data
111.145 C5 H9 N3 c1c(n...
PO4 A:301;
B:302;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1U18 1.96 Å NON-ENZYME: SIGNAL_HORMONE 1.96 A CRYSTAL STRUCTURE OF H60C MUTANT OF NITROPHORIN COMPLEXED WITH HISTAMINE RHODNIUS PROLIXUS LIPOCALIN BETA BARREL FERRIC HEME SIGNALING PROTEIN
Ref.: 1.96 A CRYSTAL STRUCTURE OF H60C MUTANT OF NITROPHORIN COMPLEXED WITH HISTAMINE TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 1U18 - HSM C5 H9 N3 c1c(nc[nH]....
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 4HPD Ka = 1780 M^-1 HCS C4 H9 N O2 S C(CS)[C@@H....
2 4HPC Ka = 167 M^-1 CYS C3 H7 N O2 S C([C@@H](C....
3 1U18 - HSM C5 H9 N3 c1c(nc[nH]....
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: HSM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HSM 1 1
2 AHN 0.428571 0.72973
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1U18; Ligand: HSM; Similar sites found: 25
This union binding pocket(no: 1) in the query (biounit: 1u18.bio2) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4EDK GTP 0.001263 0.46898 1.62162
2 2Z6J FMN 0.003031 0.43009 2.7027
3 4EIP FAD 0.02944 0.40568 3.24324
4 3TYZ PAB 0.008729 0.45142 3.78378
5 5XSS XYP 0.006871 0.40279 3.78378
6 4BV6 FAD 0.0417 0.41017 4.32432
7 3H22 B53 0.006587 0.45937 4.86486
8 2BMB PMM 0.01992 0.40544 4.86486
9 4FHD EEM 0.01456 0.40029 4.86486
10 4FHD 0TT 0.01456 0.40029 4.86486
11 3LXD FAD 0.002234 0.49107 5.40541
12 2ZMF CMP 0.00558 0.4276 5.40541
13 1PCA VAL 0.01715 0.40628 5.94595
14 2OFW ADX 0.04715 0.40893 6.48649
15 2RIO ADP 0.01731 0.4062 6.48649
16 2VQ5 HBA 0.006301 0.40174 6.48649
17 3VSV XYP 0.01055 0.4017 6.48649
18 3B1Q NOS 0.03411 0.40239 7.56757
19 1RSG FAD 0.03383 0.40007 7.56757
20 1Q23 FUA 0.002242 0.4206 8.64865
21 1MDC PLM 0.000554 0.50336 9.09091
22 4INB 1F6 0.01591 0.42901 10.9589
23 1FL2 FAD 0.005397 0.41747 14.0541
24 1NCQ W11 0.005725 0.42415 14.7059
25 3BU5 ATP 0.01826 0.41118 40
Pocket No.: 2; Query (leader) PDB : 1U18; Ligand: HSM; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 1u18.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4USI ATP 0.002569 0.49914 1.94805
2 4BAS GNP 0.01049 0.42084 3.24324
3 4EIP K2C 0.02726 0.40049 3.24324
4 1VYP FMN 0.04274 0.40596 4.32432
5 4N70 2HX 0.008799 0.42134 5.40541
6 3IX1 NFM 0.004752 0.40715 5.40541
7 4O1P ANP 0.01199 0.41918 7.02703
8 2VFT SOR 0.006345 0.41055 9.18919
9 3TD3 GLY 0.001385 0.42689 18.6992
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