Receptor
PDB id Resolution Class Description Source Keywords
5UI2 2.1 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF ORANGE CAROTENOID PROTEIN ARTHROSPIRA MAXIMA CAROTENOID BINDING PROTEIN
Ref.: THE CRYSTAL STRUCTURE OF A CYANOBACTERIAL WATER-SOL CAROTENOID BINDING PROTEIN. STRUCTURE V. 11 55 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EQ3 B:402;
A:403;
 Valid;
Valid;
 none;
none;
 submit data
566.856 C40 H54 O2 CC1=C...
CL B:401;
A:402;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
GLC FRU C:1;
 Valid;
 none;
 submit data
340.281 n/a O=CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UI2 2.1 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF ORANGE CAROTENOID PROTEIN ARTHROSPIRA MAXIMA CAROTENOID BINDING PROTEIN
Ref.: THE CRYSTAL STRUCTURE OF A CYANOBACTERIAL WATER-SOL CAROTENOID BINDING PROTEIN. STRUCTURE V. 11 55 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 5UI2 - GLC FRU n/a n/a
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 5TUX - ECH C40 H54 O CC1=C(C(CC....
2 5TV0 - EQ3 C40 H54 O2 CC1=C(C(C[....
3 4XB5 - 45D C40 H52 O2 CC1=C(C(CC....
4 3MG3 - ECH C40 H54 O CC1=C(C(CC....
5 3MG1 - ECH C40 H54 O CC1=C(C(CC....
6 5TUW - EQ3 C40 H54 O2 CC1=C(C(C[....
7 5HGR - 45D C40 H52 O2 CC1=C(C(CC....
8 5UI2 - GLC FRU n/a n/a
9 6PQ1 - 45D C40 H52 O2 CC1=C(C(CC....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 5TUX - ECH C40 H54 O CC1=C(C(CC....
2 5TV0 - EQ3 C40 H54 O2 CC1=C(C(C[....
3 4XB5 - 45D C40 H52 O2 CC1=C(C(CC....
4 3MG3 - ECH C40 H54 O CC1=C(C(CC....
5 3MG1 - ECH C40 H54 O CC1=C(C(CC....
6 5TUW - EQ3 C40 H54 O2 CC1=C(C(C[....
7 5HGR - 45D C40 H52 O2 CC1=C(C(CC....
8 5UI2 - GLC FRU n/a n/a
9 6PQ1 - 45D C40 H52 O2 CC1=C(C(CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EQ3; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 EQ3 1 1
2 45D 0.720588 0.806452
3 QVM 0.671233 0.862069
4 ECH 0.666667 0.8
5 3ON 0.628205 0.705882
6 OXR 0.61039 0.757576
7 BCR 0.461538 0.633333
8 RET 0.404762 0.666667
Ligand no: 2; Ligand: GLC FRU; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC FRU 1 1
2 GLC FRU GLA 0.761905 0.972973
3 FRU GLC GLA 0.5 0.921053
4 GLC FRU GLA GLA GLA 0.492958 0.921053
5 GLC FRU GLA GLA 0.492958 0.921053
6 GLC FRU FRU FRU 0.492958 0.921053
7 ZEE UEA FRU FRU FRU 0.492958 0.921053
8 GLC FRU FRU 0.457143 0.921053
9 ARA TT7 4GL 0.445783 0.744681
Similar Ligands (3D)
Ligand no: 1; Ligand: EQ3; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: GLC FRU; Similar ligands found: 23
No: Ligand Similarity coefficient
1 GLC Z9N 0.9697
2 MAN MAN 0.9233
3 FRU FRU 0.9109
4 MMA MAN 0.9053
5 RRY RRJ 0.9023
6 BDF GLC 0.9009
7 FRU GLC 0.8988
8 TW7 GLC 0.8931
9 GLC GLC 0.8902
10 GLA GLC 0.8842
11 ADA AQA 0.8838
12 GLC IFM 0.8831
13 4UO 0.8776
14 GLC 7LQ 0.8767
15 GAL GLA 0.8744
16 ADA ADA 0.8733
17 GLC DMJ 0.8705
18 B1T 0.8679
19 9E3 0.8670
20 GLA GLA 0.8647
21 RR7 GLC 0.8636
22 4P8 0.8619
23 CQW 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UI2; Ligand: EQ3; 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: 5ui2.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5UI2; Ligand: EQ3; 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: 5ui2.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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