Receptor
PDB id Resolution Class Description Source Keywords
5W97 2.3 Å EC: 1.9.3.1 CRYSTAL STRUCTURE OF CO-BOUND CYTOCHROME C OXIDASE DETERMINE SERIAL FEMTOSECOND X-RAY CRYSTALLOGRAPHY AT ROOM TEMPERATUR BOS TAURUS BIOENERGETICS PROTON TRANSLOCATION 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;
C:302;
B:301;
B:303;
C:301;
J:101;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
408.571 C24 H40 O5 C[C@H...
TGL D:201;
L:101;
A:608;
A:606;
I:101;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
891.48 C57 H110 O6 CCCCC...
DMU M:101;
C:307;
M:401;
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;
G:101;
G:103;
Invalid;
Invalid;
Invalid;
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:304;
G:103;
A:606;
C:303;
A:607;
C:301;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
749.007 C40 H77 O10 P CCCCC...
PEK C:308;
C:302;
C:309;
G:102;
C:303;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
768.055 C43 H78 N O8 P CCCCC...
CMO A:609;
A:608;
Invalid;
Invalid;
none;
none;
submit data
28.01 C O [C-]#...
PSC B:302;
E:201;
Invalid;
Invalid;
none;
none;
submit data
759.068 C42 H81 N O8 P CCCCC...
ZN F:101;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
NA A:605;
Part of Protein;
none;
submit data
22.99 Na [Na+]
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
5W97 2.3 Å EC: 1.9.3.1 CRYSTAL STRUCTURE OF CO-BOUND CYTOCHROME C OXIDASE DETERMINE SERIAL FEMTOSECOND X-RAY CRYSTALLOGRAPHY AT ROOM TEMPERATUR BOS TAURUS BIOENERGETICS PROTON TRANSLOCATION 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 (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5WAU - CHD C24 H40 O5 C[C@H](CCC....
2 5W97 - CHD C24 H40 O5 C[C@H](CCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5WAU - CHD C24 H40 O5 C[C@H](CCC....
2 5W97 - CHD C24 H40 O5 C[C@H](CCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5WAU - CHD C24 H40 O5 C[C@H](CCC....
2 5W97 - CHD C24 H40 O5 C[C@H](CCC....
3 2Y69 - CHD C24 H40 O5 C[C@H](CCC....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5W97; Ligand: CHD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5w97.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5W97; Ligand: CHD; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 5w97.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.005156 0.41428 None
2 4RHP PEF 0.01329 0.41259 12.5
3 3G4G D71 0.004081 0.44413 12.7753
4 3OV6 MK0 0.01263 0.43303 14.2857
5 2EW5 Y12 0.02108 0.40625 14.8936
6 4RW3 TDA 0.00357 0.44357 15.2542
7 3E8T UQ8 0.03945 0.42591 15.2941
8 1UCD URA 0.01514 0.41368 17.6471
9 4I42 1HA 0.04091 0.40175 18.3673
10 3H0A D30 0.009496 0.43516 20.1835
11 1M13 HYF 0.01572 0.42939 21.0884
12 3SVJ 4LI 0.01842 0.41165 21.4286
13 5CUQ NSC 0.01705 0.42914 22.9358
14 5IXJ THR 0.03966 0.41309 32.1101
Pocket No.: 3; Query (leader) PDB : 5W97; Ligand: CHD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5w97.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5W97; Ligand: CHD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5w97.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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