Receptor
PDB id Resolution Class Description Source Keywords
5WAU 1.95 Å EC: 1.9.3.1 CRYSTAL STRUCTURE OF CO-BOUND CYTOCHROME C OXIDASE DETERMINE SYNCHROTRON X-RAY CRYSTALLOGRAPHY AT 100 K BOS TAURUS OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF CO-BOUND CYTOCHROME C OXIDASE DETERMINED BY SERIAL FEMTOSECOND X-RAY CRYSTALLOGRA ROOM TEMPERATURE. PROC. NATL. ACAD. SCI. V. 114 8011 2017 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CUA B:302;
B:301;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
127.092 Cu2 [Cu][...
CHD C:306;
B:303;
C:301;
C:308;
C:303;
G:103;
J:101;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
408.571 C24 H40 O5 C[C@H...
TGL D:201;
B:302;
L:101;
A:609;
A:608;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
891.48 C57 H110 O6 CCCCC...
DMU C:308;
M:101;
C:309;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
482.562 C22 H42 O11 CCCCC...
CU A:603;
 Part of Protein;
 none;
 submit data
63.546 Cu [Cu+2...
CDL C:305;
C:307;
G:101;
G:102;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
1464.04 C81 H156 O17 P2 CCCCC...
HEA A:601;
A:602;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
852.837 C49 H56 Fe N4 O6 Cc1c2...
PGV C:306;
C:304;
A:606;
C:303;
A:607;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
749.007 C40 H77 O10 P CCCCC...
PEK C:302;
C:307;
C:304;
C:301;
C:305;
G:101;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
768.055 C43 H78 N O8 P CCCCC...
PSC B:303;
E:201;
 Invalid;
Invalid;
 none;
none;
 submit data
759.068 C42 H81 N O8 P CCCCC...
CMO A:610;
A:608;
 Invalid;
Invalid;
 none;
none;
 submit data
28.01 C O [C-]#...
ZN F:101;
F:101;
 Invalid;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
NA A:605;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
SAC I:101;
 Invalid;
 none;
 submit data
147.129 C5 H9 N O4 CC(=O...
FME B:301;
 Invalid;
 none;
 submit data
177.221 C6 H11 N O3 S CSCC[...
MG A:604;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WAU 1.95 Å EC: 1.9.3.1 CRYSTAL STRUCTURE OF CO-BOUND CYTOCHROME C OXIDASE DETERMINE SYNCHROTRON X-RAY CRYSTALLOGRAPHY AT 100 K BOS TAURUS OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF CO-BOUND CYTOCHROME C OXIDASE DETERMINED BY SERIAL FEMTOSECOND X-RAY CRYSTALLOGRA ROOM TEMPERATURE. PROC. NATL. ACAD. SCI. V. 114 8011 2017 U.S.A.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5WAU - CHD C24 H40 O5 C[C@H](CCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5WAU - CHD C24 H40 O5 C[C@H](CCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5WAU - CHD C24 H40 O5 C[C@H](CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CHD; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 CHD 1 1
2 GCH 0.785714 0.714286
3 DXC 0.609195 1
4 JN3 0.6 1
5 4OA 0.478261 0.972222
6 CHO 0.474747 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: CHD; Similar ligands found: 14
No: Ligand Similarity coefficient
1 3KL 0.9562
2 CHC 0.9426
3 K2B 0.9292
4 1N7 0.9233
5 30Q 0.9140
6 LOA 0.8949
7 TH2 0.8870
8 3G6 0.8852
9 LHP 0.8752
10 D0O 0.8735
11 CLR 0.8639
12 BLD 0.8607
13 DTX 0.8548
14 DOG 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WAU; Ligand: CHD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5wau.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5WAU; Ligand: CHD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5wau.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5WAU; Ligand: CHD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5wau.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5WAU; Ligand: CHD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5wau.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5WAU; Ligand: CHD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5wau.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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