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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 286 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 1205 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 1039 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 with APoc: 53
This union binding pocket(no: 1) in the query (biounit: 1u18.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 4EDK GTP 1.62162
2 4OQR 2UO 2.16216
3 2Z6J FMN 2.7027
4 2Z6I FMN 2.7027
5 1C0I FAD 3.24324
6 1C0I BE2 3.24324
7 5U6C 7YS 3.24324
8 5NEA 8V8 3.24324
9 4EA7 JB2 3.24324
10 4EA7 COA 3.24324
11 3TYZ PAB 3.78378
12 3TYZ XHP 3.78378
13 5XSS XYP 3.78378
14 6FE1 V14 3.78378
15 1EYE PMM 3.92857
16 4BV6 FAD 4.32432
17 2VWT PYR 4.32432
18 2ZA5 2FF 4.86486
19 6GW4 CHO 4.86486
20 2BMB PMM 4.86486
21 3ITJ FAD 4.86486
22 4FHD EEM 4.86486
23 4FHD 0TT 4.86486
24 5KEW 6SB 5.31915
25 3LXD FAD 5.40541
26 2ZMF CMP 5.40541
27 3A4V NAD 5.40541
28 3A4V PYR 5.40541
29 1PCA VAL 5.94595
30 4H2X G5A 5.94595
31 4ITR GDP 5.94595
32 2OFW ADX 6.48649
33 5T2Y 753 6.48649
34 2RIO ADP 6.48649
35 2VQ5 HBA 6.48649
36 3VSV XYP 6.48649
37 4H2D FMN 6.66667
38 5NII FAD 7.56757
39 5J60 FAD 7.56757
40 6BFN DL1 7.56757
41 2WQN ADP 7.56757
42 3B1Q NOS 7.56757
43 1RSG FAD 7.56757
44 5TA6 79D 8.10811
45 5UPK ANP 8.10811
46 5DEP UD1 8.10811
47 3C0G 3AM 8.10811
48 1Q23 FUA 8.64865
49 5KO1 6UY 8.64865
50 1MDC PLM 9.09091
51 2E56 MYR 11.8056
52 1FL2 FAD 14.0541
53 3BU5 ATP 40
Pocket No.: 2; Query (leader) PDB : 1U18; Ligand: HSM; Similar sites found with APoc: 22
This union binding pocket(no: 2) in the query (biounit: 1u18.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 2NNQ T4B None
2 6GNO XDI None
3 4USI ATP 1.94805
4 6EWZ APC 2.16216
5 4BAS GNP 3.24324
6 5KD6 6C7 3.78378
7 2Y5S 78H 3.78378
8 4N70 2HX 5.40541
9 3IX1 NFM 5.40541
10 4YBN FAD 5.40541
11 5M58 SAH 6.48649
12 4O1P ANP 7.02703
13 3OZ2 OZ2 7.02703
14 2AGC DAO 7.40741
15 5HCY 60D 7.56757
16 2VFT SOR 9.18919
17 5U98 1KX 9.18919
18 4YKG NAD 14.0541
19 4YKG FAD 14.0541
20 5LXT GTP 16.2162
21 6GVZ CHO 17.2973
22 3TD3 GLY 18.6992
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