Receptor
PDB id Resolution Class Description Source Keywords
1N69 2.2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN SAPOSIN B HOMO SAPIENS LIPID BINDING PROTEIN GLYCOSPHINGOLIPID ACTIVATOR PROTEIN
Ref.: CRYSTAL STRUCTURE OF SAPOSIN B REVEALS A DIMERIC SHELL FOR LIPID BINDING PROC.NATL.ACAD.SCI.USA V. 100 38 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEH A:300;
Valid;
none;
submit data
748.065 C41 H82 N O8 P CCCCC...
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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: PEH; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 PEV 1 1
2 PEF 1 1
3 8PE 1 1
4 PTY 1 1
5 PEH 1 1
6 9PE 0.983051 1
7 L9Q 0.865672 0.980769
8 LOP 0.865672 0.980769
9 ZPE 0.814286 0.980769
10 HGX 0.80303 0.793103
11 PLD 0.80303 0.793103
12 LIO 0.80303 0.793103
13 HGP 0.80303 0.793103
14 6PL 0.80303 0.793103
15 PC7 0.80303 0.793103
16 PEE 0.8 0.980769
17 GP7 0.773333 0.980769
18 PEK 0.77027 0.980769
19 CD4 0.769231 0.823529
20 P5S 0.75 0.90566
21 LHG 0.746269 0.826923
22 XP5 0.746269 0.793103
23 PGT 0.746269 0.826923
24 3PH 0.714286 0.788462
25 LPP 0.714286 0.788462
26 6PH 0.714286 0.788462
27 7PH 0.714286 0.788462
28 PCW 0.706667 0.779661
29 PX2 0.703125 0.769231
30 7P9 0.703125 0.788462
31 PCK 0.688312 0.754098
32 CN3 0.684932 0.823529
33 PGW 0.657895 0.811321
34 CN6 0.657534 0.823529
35 PII 0.657534 0.706897
36 PD7 0.65625 0.788462
37 PGV 0.649351 0.811321
38 DR9 0.649351 0.811321
39 EPH 0.647059 0.980769
40 PSC 0.646341 0.779661
41 PSF 0.642857 0.90566
42 P6L 0.641026 0.811321
43 PGK 0.641026 0.781818
44 44G 0.637681 0.826923
45 8ND 0.636364 0.730769
46 CDL 0.633803 0.75
47 OZ2 0.632911 0.811321
48 M7U 0.625 0.788462
49 PIF 0.618421 0.694915
50 DGG 0.617284 0.781818
51 3PE 0.616438 0.884615
52 PIZ 0.607595 0.706897
53 MC3 0.6 0.724138
54 44E 0.6 0.788462
55 PC1 0.6 0.724138
56 PCF 0.6 0.724138
57 52N 0.594937 0.694915
58 IP9 0.594937 0.706897
59 PIO 0.594937 0.694915
60 B7N 0.585366 0.694915
61 PDK 0.577778 0.833333
62 AGA 0.565789 0.792453
63 DGA 0.553846 0.607843
64 DDR 0.553846 0.607843
65 L2C 0.553846 0.607843
66 PIE 0.541176 0.65
67 T7X 0.539326 0.694915
68 L9R 0.535714 0.711864
69 LAP 0.533333 0.827586
70 LP3 0.533333 0.827586
71 LPC 0.533333 0.827586
72 P3A 0.523256 0.777778
73 NKN 0.492754 0.788462
74 42H 0.47619 0.813559
75 DLP 0.472527 0.711864
76 CN5 0.468354 0.843137
77 S12 0.447059 0.87037
78 PC5 0.443038 0.645161
79 NKP 0.435897 0.773585
80 3PC 0.421687 0.706897
81 GEL 0.421687 0.942308
82 PCJ 0.413793 0.672414
83 PGM 0.410256 0.773585
84 DB4 0.407407 0.644068
85 PBU 0.404762 0.644068
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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