Receptor
PDB id Resolution Class Description Source Keywords
4IYN 2.31 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF MITOCHONDRIAL HSP90 (TRAP1) WITH ADP-ALF4- DANIO RERIO CHAPERONE ATP BINDING ATPASE MITOCHONDRIA
Ref.: STRUCTURAL ASYMMETRY IN THE CLOSED STATE OF MITOCHO HSP90 (TRAP1) SUPPORTS A TWO-STEP ATP HYDROLYSIS ME MOL.CELL V. 53 330 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO B:802;
A:801;
B:801;
A:805;
Invalid;
Invalid;
Invalid;
Part of Protein;
none;
none;
none;
none;
submit data
58.933 Co [Co+2...
ADP ALF B:803;
A:802;
Valid;
Valid;
none;
none;
submit data
n/a n/a
MG B:805;
A:804;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IPE 2.29 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF MITOCHONDRIAL HSP90 (TRAP1) WITH AMPPNP DANIO RERIO CHAPERONE ATPASE ATP BINDING MITOCHONDRIA
Ref.: STRUCTURAL ASYMMETRY IN THE CLOSED STATE OF MITOCHO HSP90 (TRAP1) SUPPORTS A TWO-STEP ATP HYDROLYSIS ME MOL.CELL V. 53 330 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4IPE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4IYN - ADP ALF n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4IPE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4IYN - ADP ALF n/a n/a
3 4J0B - ADP BEF n/a n/a
4 4IVG - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4IPE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4IYN - ADP ALF n/a n/a
3 5Y3N ic50 = 0.079 uM 8MF C13 H9 Br Cl N5 O2 c1c(c(cc2c....
4 4J0B - ADP BEF n/a n/a
5 4IVG - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
6 2O1V Kd ~ 5 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2O1U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ADP ALF; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: ADP ALF; Similar ligands found: 45
No: Ligand Similarity coefficient
1 ADP ALF 1.0000
2 ALF ADP 0.9887
3 ADP 0.9881
4 ADP BEF 0.9841
5 ANP 0.9835
6 ATP 0.9801
7 AGS 0.9782
8 ACP 0.9672
9 ADP VO4 0.9671
10 ALF GDP 0.9612
11 GSP 0.9598
12 BEF ADP 0.9573
13 GDP ALF 0.9550
14 GNP 0.9518
15 GTP 0.9503
16 GCP 0.9433
17 GDP 0.9391
18 DTP 0.9354
19 GDP AF3 0.9304
20 9GM 0.9263
21 DBG 0.9242
22 GDP BEF 0.9183
23 APC 0.9178
24 BEF GDP 0.9146
25 DGT 0.9081
26 ADP AF3 0.9048
27 CTP 0.9037
28 UTP 0.8993
29 3AT 0.8902
30 VO4 ADP 0.8891
31 CUU 0.8884
32 GDP MG 0.8883
33 ATF 0.8877
34 ITT 0.8808
35 GNH 0.8807
36 A12 0.8797
37 2KH 0.8770
38 GH3 0.8717
39 AN2 0.8651
40 7DT 0.8611
41 Y9Z 0.8607
42 JSQ 0.8584
43 DCP 0.8561
44 AMO 0.8539
45 TTP 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IPE; Ligand: ANP; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 4ipe.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 6MW7 ATP 3.55872
2 5OF9 ANP 6.60066
3 5OF9 ANP 6.60066
4 6O1E ANP 7.47253
Pocket No.: 2; Query (leader) PDB : 4IPE; Ligand: ANP; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 4ipe.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 6MW7 ATP 3.55872
2 6MW7 ATP 3.55872
3 5OF9 ANP 6.60066
4 5OF9 ANP 6.60066
5 6O1E ANP 7.47253
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