Receptor
PDB id Resolution Class Description Source Keywords
5N8V 1.55 Å NON-ENZYME: OTHER TARGETING THE PEX14-PEX5 INTERACTION BY SMALL MOLECULES PROV THERAPEUTIC ROUTES TO TREAT TRYPANOSOMIASES. TRYPANOSOMA BRUCEI BRUCEI TRYPANOSOMIASIS GLYCOSOME PROTEIN-PROTEIN INTERACTION INHISTRUCTURE-BASED DRUG DISCOVERY INHIBITOR SIGNALING PROTEI
Ref.: INHIBITORS OF PEX14 DISRUPT PROTEIN IMPORT INTO GLY AND KILL TRYPANOSOMA PARASITES. SCIENCE V. 355 1416 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:104;
A:106;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
BME B:103;
F:102;
D:104;
A:105;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
SO4 A:103;
A:104;
B:102;
A:102;
D:103;
D:102;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
KZZ F:101;
D:101;
A:101;
B:101;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.207 uM
519.637 C32 H33 N5 O2 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N8V 1.55 Å NON-ENZYME: OTHER TARGETING THE PEX14-PEX5 INTERACTION BY SMALL MOLECULES PROV THERAPEUTIC ROUTES TO TREAT TRYPANOSOMIASES. TRYPANOSOMA BRUCEI BRUCEI TRYPANOSOMIASIS GLYCOSOME PROTEIN-PROTEIN INTERACTION INHISTRUCTURE-BASED DRUG DISCOVERY INHIBITOR SIGNALING PROTEI
Ref.: INHIBITORS OF PEX14 DISRUPT PROTEIN IMPORT INTO GLY AND KILL TRYPANOSOMA PARASITES. SCIENCE V. 355 1416 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5L87 Ki = 8.43 uM 6RD C28 H27 N5 O Cn1c2c(c(n....
2 5L8A Ki = 12.3 uM 6RB C28 H30 N4 O3 COc1ccc(c2....
3 5N8V Ki = 0.207 uM KZZ C32 H33 N5 O2 COc1ccc(c2....
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 5L87 Ki = 8.43 uM 6RD C28 H27 N5 O Cn1c2c(c(n....
2 5L8A Ki = 12.3 uM 6RB C28 H30 N4 O3 COc1ccc(c2....
3 5N8V Ki = 0.207 uM KZZ C32 H33 N5 O2 COc1ccc(c2....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5L87 Ki = 8.43 uM 6RD C28 H27 N5 O Cn1c2c(c(n....
2 5L8A Ki = 12.3 uM 6RB C28 H30 N4 O3 COc1ccc(c2....
3 5N8V Ki = 0.207 uM KZZ C32 H33 N5 O2 COc1ccc(c2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KZZ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 KZZ 1 1
2 6RB 0.628319 0.923077
3 6RD 0.504065 0.8125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N8V; Ligand: KZZ; Similar sites found: 73
This union binding pocket(no: 1) in the query (biounit: 5n8v.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5UGW GSH 0.0001674 0.50434 None
2 3N7S 3N7 0.0005176 0.48122 None
3 4B7P 9UN 0.006045 0.45792 None
4 1M2Z BOG 0.003291 0.45565 None
5 5B4B LP5 0.003277 0.45523 None
6 4O4Z N2O 0.002252 0.45512 None
7 3CYI ATP 0.002152 0.44296 None
8 4F4P 0SB 0.01725 0.44088 None
9 1TV5 N8E 0.004022 0.43864 None
10 5U98 1KX 0.02129 0.43648 None
11 3FUR Z12 0.01528 0.43614 None
12 3BQD DAY 0.005581 0.4325 None
13 4AZP A9M 0.006561 0.43234 None
14 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.01036 0.43071 None
15 5CHR 4NC 0.004132 0.42883 None
16 3G08 FEE 0.02613 0.42879 None
17 4Y2H 49K 0.01925 0.42627 None
18 4OYA 1VE 0.03671 0.42574 None
19 2PX6 DH9 0.005411 0.42539 None
20 4CNK FAD 0.01931 0.42525 None
21 1PS9 FAD 0.02466 0.4223 None
22 3G5D 1N1 0.04228 0.41717 None
23 3IX8 TX3 0.01706 0.41421 None
24 4DM8 REA 0.01502 0.41255 None
25 4EKQ NPO 0.01173 0.41089 None
26 2IDO TMP 0.009894 0.40997 None
27 3OLL EST 0.01161 0.40913 None
28 4XB4 45D 0.01888 0.40752 None
29 2LBD REA 0.02319 0.40596 None
30 1YYE 196 0.0125 0.40547 None
31 4P6X HCY 0.01803 0.40525 None
32 3KYO LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.02852 0.40406 None
33 2GBB CIT 0.01193 0.40395 None
34 5L7G 6QE 0.02468 0.40161 None
35 1YC4 43P 0.004921 0.40094 None
36 1M13 HYF 0.02646 0.41065 2.89855
37 4ZOM 4Q3 0.04453 0.42542 4.34783
38 5MEX SZZ 0.03597 0.40885 4.34783
39 1N83 CLR 0.02251 0.40662 4.34783
40 3HY2 ATP 0.005567 0.41517 5.7971
41 5HGZ ACO 0.02111 0.40805 5.7971
42 1ECM TSA 0.01158 0.40001 5.7971
43 1YKD CMP 0.006965 0.42208 7.24638
44 4QWT ACD 0.01928 0.41148 7.24638
45 1YUC EPH 0.001594 0.46509 8.69565
46 5AZC PGT 0.04948 0.42576 8.69565
47 2QM9 TDZ 0.01129 0.41715 8.69565
48 4A7W GTP 0.01299 0.41067 8.69565
49 1M48 FRG 0.01151 0.40471 10.1449
50 3EWK FAD 0.01744 0.40422 10.1449
51 1J78 OLA 0.003994 0.43271 11.5942
52 1SR7 MOF 0.02072 0.41622 11.5942
53 3JRS A8S 0.01398 0.40516 11.5942
54 3NC9 TR3 0.04708 0.40442 13.0435
55 3K87 FAD 0.02091 0.41716 14.4928
56 4RC8 STE 0.02412 0.40212 14.4928
57 1PIG AGL GLC HMC AGL GLC BGC 0.04768 0.4013 14.4928
58 1G94 DAF GLC DAF GLC GLC 0.007505 0.42938 15.942
59 3GWT 066 0.01411 0.42496 15.942
60 3KFC 61X 0.02033 0.4178 17.3913
61 2QE4 JJ3 0.04345 0.41512 17.3913
62 3FAL LO2 0.02367 0.41319 17.3913
63 4KCF AKM 0.01922 0.40866 17.3913
64 4TV1 36M 0.01145 0.40483 17.3913
65 1GEG GLC 0.01297 0.42622 18.8406
66 5FJN BE2 0.04092 0.4136 20.2899
67 5FJN FAD 0.03697 0.4136 20.2899
68 1XVB 3BR 0.004675 0.40861 20.2899
69 3KDJ A8S 0.01303 0.41052 23.1884
70 3RLF MAL 0.003437 0.42514 24.6377
71 2QA8 GEN 0.008214 0.41436 24.6377
72 3TDC 0EU 0.00002321 0.54974 28.9855
73 5JO1 6LM 0.01982 0.40319 30.4348
Pocket No.: 2; Query (leader) PDB : 5N8V; Ligand: KZZ; Similar sites found: 28
This union binding pocket(no: 2) in the query (biounit: 5n8v.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EW9 5VC 0.04067 0.43768 None
2 3KDU NKS 0.01763 0.43442 None
3 4ORM ORO 0.0417 0.42319 None
4 4ORM 2V6 0.0417 0.42319 None
5 4ORM FMN 0.0417 0.42319 None
6 3G9E RO7 0.02768 0.41184 None
7 4NB5 2JT 0.01583 0.40632 None
8 1TIQ COA 0.0121 0.40615 None
9 2YFB SIN 0.0243 0.40417 None
10 4ZGM 32M 0.02172 0.40121 None
11 1QY8 RDI 0.002133 0.40063 None
12 4IEH 1E9 0.02833 0.40006 None
13 2XMY CDK 0.04174 0.42258 4.34783
14 4URN NOV 0.01585 0.40035 5.7971
15 3TGE TGE 0.03321 0.42301 7.24638
16 4V24 GYR 0.02273 0.41411 7.24638
17 3KRO IPE 0.02522 0.40548 7.24638
18 3KRO DST 0.02522 0.40548 7.24638
19 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.002166 0.4051 7.24638
20 4QEK GLC 0.02266 0.40812 8.69565
21 5OCA 9QZ 0.01251 0.4029 8.69565
22 3UR0 SVR 0.0318 0.40028 8.69565
23 5JFS 6K0 0.04627 0.40482 11.5942
24 3SCM LGN 0.03646 0.42144 14.4928
25 5IR4 ZPE 0.02296 0.42398 15.942
26 5L2J 70E 0.02991 0.43253 18.8406
27 5L2J 6UL 0.02851 0.43253 18.8406
28 1X0P FAD 0.002018 0.40444 24.6377
Pocket No.: 3; Query (leader) PDB : 5N8V; Ligand: KZZ; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 5n8v.bio4) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1L0I PSR 0.01419 0.40523 None
2 1EU1 MGD 0.03334 0.41158 5.7971
3 4RW3 PLM 0.02442 0.41052 17.3913
4 3P9T TCL 0.007881 0.40003 17.3913
Pocket No.: 4; Query (leader) PDB : 5N8V; Ligand: KZZ; Similar sites found: 1
This union binding pocket(no: 4) in the query (biounit: 5n8v.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CB8 MYA 0.01706 0.40065 None
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