Receptor
PDB id Resolution Class Description Source Keywords
4V2O 2.13 Å NON-ENZYME: BINDING STRUCTURE OF SAPOSIN B IN COMPLEX WITH CHLOROQUINE HOMO SAPIENS HYDROLASE ACTIVATOR PROTEIN-LIGAND COMPLEX
Ref.: THE LYSOSOMAL PROTEIN SAPOSIN B BINDS CHLOROQUINE. CHEMMEDCHEM V. 11 277 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CLQ B:1079;
C:1079;
Valid;
Valid;
none;
Atoms found MORE than expected: % Diff = 2;
Ka = 31400 M^-1
319.872 C18 H26 Cl N3 CCN(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4V2O 2.13 Å NON-ENZYME: BINDING STRUCTURE OF SAPOSIN B IN COMPLEX WITH CHLOROQUINE HOMO SAPIENS HYDROLASE ACTIVATOR PROTEIN-LIGAND COMPLEX
Ref.: THE LYSOSOMAL PROTEIN SAPOSIN B BINDS CHLOROQUINE. CHEMMEDCHEM V. 11 277 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 1N69 - PEH C41 H82 N O8 P CCCCCCCCCC....
2 4V2O Ka = 31400 M^-1 CLQ C18 H26 Cl N3 CCN(CC)CCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 1N69 - PEH C41 H82 N O8 P CCCCCCCCCC....
2 4V2O Ka = 31400 M^-1 CLQ C18 H26 Cl N3 CCN(CC)CCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 1N69 - PEH C41 H82 N O8 P CCCCCCCCCC....
2 4V2O Ka = 31400 M^-1 CLQ C18 H26 Cl N3 CCN(CC)CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CLQ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CLQ 1 1
2 CQA 0.464286 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4V2O; Ligand: CLQ; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 4v2o.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OGN 2U5 0.004757 0.43224 None
2 4V3I ASP LEU THR ARG PRO 0.005115 0.43136 None
3 3KYQ DPV 0.00613 0.41813 None
4 2J07 FAD 0.04402 0.41409 None
5 2J07 HDF 0.04402 0.41409 None
6 4V24 GYR 0.0186 0.41087 None
7 4MRP GSH 0.02627 0.4086 None
8 2QZT PLM 0.02519 0.40814 None
9 4N1T 2GD 0.03444 0.40574 None
10 1SR7 MOF 0.03342 0.40531 None
11 4YC9 4C1 0.01206 0.40402 None
12 5G3N X28 0.02146 0.40311 None
13 1QKQ MAN 0.002698 0.403 None
14 4HBM 0Y7 0.006491 0.40294 None
15 1I1D 16G 0.03727 0.40281 None
16 5V4R MGT 0.008823 0.42967 2.43902
17 4P42 PEE 0.008914 0.42715 3.65854
18 2WSB NAD 0.02677 0.41949 4.87805
19 2A1L PCW 0.03388 0.41567 4.87805
20 1EE0 CAA 0.02216 0.40972 4.87805
21 2WPF WPF 0.02854 0.44672 6.09756
22 4ZOM 4Q3 0.02685 0.43799 6.09756
23 4ORM FMN 0.03374 0.4284 6.09756
24 4ORM ORO 0.03374 0.4284 6.09756
25 4ORM 2V6 0.03374 0.4284 6.09756
26 2XCG XCG 0.02469 0.41106 7.31707
27 3WH1 NAG NAG NAG NAG 0.02218 0.40695 7.31707
28 3QWI CUE 0.03151 0.41739 8.53659
29 3QWI NAP 0.02354 0.41556 8.53659
30 1N6B DMZ 0.00885 0.41492 8.53659
31 3KRO DST 0.02311 0.40743 8.53659
32 3KRO IPE 0.02311 0.40743 8.53659
33 4I4B 1CV 0.03625 0.40667 8.53659
34 2RH1 CLR 0.01649 0.41353 9.7561
35 1GEG GLC 0.01607 0.4043 9.7561
36 4BKJ STI 0.03963 0.40027 9.7561
37 2D5Z L35 0.04188 0.42898 10.9756
38 4L2I FAD 0.0393 0.40581 12.1951
39 5EW9 5VC 0.04062 0.4377 13.4146
40 4OMJ 2TX 0.04004 0.40227 14.6341
41 3FWN ATR 0.02348 0.41669 17.0732
42 3FWN 6PG 0.0112 0.41561 17.0732
43 5CSD ACD 0.04671 0.40274 18.2927
44 1RQJ RIS 0.02899 0.40098 18.2927
45 4FZV SAM 0.009174 0.42168 21.9512
46 4MGA 27L 0.02595 0.40108 24.3902
47 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.03354 0.40847 28.0488
Pocket No.: 2; Query (leader) PDB : 4V2O; Ligand: CLQ; 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: 4v2o.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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