Receptor
PDB id Resolution Class Description Source Keywords
3BU1 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MONOMINE-HISTAMINE COMPLEX ARGAS MONOLAKENSIS BETA BARREL LIPOCALIN LIGAND BINDING PROTEIN
Ref.: STRUCTURE, FUNCTION, AND EVOLUTION OF BIOGENIC AMINE-BINDING PROTEINS IN SOFT TICKS. J.BIOL.CHEM. V. 283 18721 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HSM A:301;
Valid;
none;
Kd = 7.1 nM
111.145 C5 H9 N3 c1c(n...
SO4 A:300;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BU1 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MONOMINE-HISTAMINE COMPLEX ARGAS MONOLAKENSIS BETA BARREL LIPOCALIN LIGAND BINDING PROTEIN
Ref.: STRUCTURE, FUNCTION, AND EVOLUTION OF BIOGENIC AMINE-BINDING PROTEINS IN SOFT TICKS. J.BIOL.CHEM. V. 283 18721 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3BU1 Kd = 7.1 nM HSM C5 H9 N3 c1c(nc[nH]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3BU1 Kd = 7.1 nM HSM C5 H9 N3 c1c(nc[nH]....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3BU1 Kd = 7.1 nM HSM C5 H9 N3 c1c(nc[nH]....
2 3BRN Kd < 2 nM SRO C10 H12 N2 O c1cc2c(cc1....
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 : 3BU1; Ligand: HSM; Similar sites found: 52
This union binding pocket(no: 1) in the query (biounit: 3bu1.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XBT 3ZQ 0.003866 0.43176 None
2 4Q0K GA3 0.01016 0.42131 None
3 4BQS K2Q 0.03918 0.40761 None
4 5W10 CMP 0.01257 0.4069 None
5 3FB4 AP5 0.03412 0.4061 None
6 4XBT FLC 0.01294 0.40455 None
7 3HBN UDP 0.02061 0.40345 None
8 3I59 N6R 0.01473 0.40082 None
9 1QIN GIP 0.01749 0.41716 1.35135
10 5BNS 4VM 0.03156 0.40082 1.35135
11 5NE5 KIF 0.008037 0.42183 2.02703
12 4BFM ANP 0.0157 0.41055 2.02703
13 1KPH SAH 0.03317 0.40582 2.02703
14 2ICK DMA 0.01284 0.40303 2.02703
15 2WSB NAD 0.04375 0.40198 2.02703
16 2FR6 CTN 0.02048 0.40414 2.05479
17 1DEK DGP 0.01 0.42949 2.7027
18 3T7V MD0 0.005581 0.42554 2.7027
19 4QTB 38Z 0.00741 0.4406 3.37838
20 3TTI KBI 0.01243 0.41943 3.37838
21 4ZUR 7XA 0.01878 0.41306 3.37838
22 1JA9 NDP 0.02927 0.41135 3.37838
23 3SAO NKN 0.002855 0.44447 4.05405
24 2CIG 1DG 0.03184 0.41432 4.05405
25 3MVH WFE 0.0336 0.40056 4.05405
26 1YOK P6L 0.01039 0.43596 4.72973
27 2X2M X2M 0.005591 0.43124 4.72973
28 4IJP 1EH 0.01615 0.40346 4.72973
29 5IXK 6EW 0.00482 0.44809 5.40541
30 4CYI ATP 0.004617 0.43429 5.40541
31 1UWC FER 0.0177 0.40512 5.40541
32 5UR1 YY9 0.006939 0.44779 6.08108
33 3RI1 3RH 0.006698 0.43021 6.08108
34 1B7H LYS NLE LYS 0.02055 0.42309 6.08108
35 2VBA P4T 0.0145 0.41311 6.08108
36 1GT4 UNA 0.02504 0.40111 6.08108
37 4CQM NAP 0.01515 0.42973 6.75676
38 1I58 ACP 0.01762 0.40102 6.75676
39 3E8N VRA 0.01097 0.44574 8.10811
40 3E8N ATP 0.01097 0.44574 8.10811
41 2ZYI STE 0.01911 0.40046 8.10811
42 5F2T PLM 0.01269 0.40128 10.8108
43 1JQI FAD 0.04561 0.40703 11.4865
44 2DTX BMA 0.04896 0.40408 11.4865
45 3EKK GS2 0.02458 0.41118 12.1622
46 2IVF MD1 0.01736 0.42404 14.1892
47 1ELR ACE MET GLU GLU VAL ASP 0.01555 0.41021 14.5038
48 3JRS A8S 0.02275 0.40773 14.8649
49 1UP7 NAD 0.02184 0.40892 16.2162
50 4UX9 ANP 0.01462 0.40343 16.2162
51 4WVO 3UZ 0.01379 0.40971 18.9189
52 1QFT HSM 0.000004856 0.43879 45.2703
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