Receptor
PDB id Resolution Class Description Source Keywords
5HGR 1.68 Å NON-ENZYME: OTHER STRUCTURE OF ANABAENA (NOSTOC) SP. PCC 7120 ORANGE CAROTENOI BINDING CANTHAXANTHIN NOSTOC SP. (STRAIN PCC 7120 / UTEX 257ORGANISM_TAXID: 103690 CAROTENOID PHOTOPROTECTION CYANOBACTERIA CAROTENOID BINDIPROTEIN
Ref.: DIFFERENT FUNCTIONS OF THE PARALOGS TO THE N-TERMIN OF THE ORANGE CAROTENOID PROTEIN IN THE CYANOBACTER ANABAENA SP. PCC 7120. PLANT PHYSIOL. V. 171 1852 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
45D B:501;
A:501;
Valid;
Valid;
none;
none;
submit data
564.84 C40 H52 O2 CC1=C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HGR 1.68 Å NON-ENZYME: OTHER STRUCTURE OF ANABAENA (NOSTOC) SP. PCC 7120 ORANGE CAROTENOI BINDING CANTHAXANTHIN NOSTOC SP. (STRAIN PCC 7120 / UTEX 257ORGANISM_TAXID: 103690 CAROTENOID PHOTOPROTECTION CYANOBACTERIA CAROTENOID BINDIPROTEIN
Ref.: DIFFERENT FUNCTIONS OF THE PARALOGS TO THE N-TERMIN OF THE ORANGE CAROTENOID PROTEIN IN THE CYANOBACTER ANABAENA SP. PCC 7120. PLANT PHYSIOL. V. 171 1852 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5HGR - 45D C40 H52 O2 CC1=C(C(CC....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 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 - SUC C12 H22 O11 C([C@@H]1[....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 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 - SUC C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 45D; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 45D 1 1
2 ECH 0.790323 0.857143
3 OXR 0.75 0.69697
4 EQ3 0.720588 0.806452
5 BCR 0.532258 0.678571
6 RET 0.455882 0.714286
7 AZE 0.447761 0.642857
8 REA 0.410959 0.677419
9 9CR 0.410959 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HGR; Ligand: 45D; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 5hgr.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RW3 PLM 0.02869 0.43809 1.65563
2 4RW3 IPD 0.02664 0.41379 1.65563
3 1PU7 39A 0.01493 0.40703 1.83486
4 4MRP GSH 0.01201 0.44774 1.84615
5 4UCC ZKW 0.02141 0.4209 2.14592
6 1NSZ GLC 0.04595 0.40116 2.15385
7 5F2T PLM 0.01645 0.40987 2.27273
8 4IN9 SER TRP PHE PRO 0.03625 0.411 2.40964
9 3KU0 ADE 0.02527 0.42203 2.78884
10 4DK7 0KS 0.0113 0.41106 2.83401
11 5ICK FEZ 0.0157 0.40447 3.05677
12 2QES ADE 0.0256 0.42368 3.06513
13 3KP6 SAL 0.009925 0.45547 3.31126
14 1TV5 N8E 0.003366 0.47551 3.38462
15 3X01 AMP 0.04371 0.40705 4
16 4URN NOV 0.01977 0.42492 4.88889
17 3DBX PLM 0.01803 0.41492 5.05051
18 3BPX SAL 0.02034 0.42963 5.40541
19 1M2Z BOG 0.02156 0.44245 6.22568
20 1SBR VIB 0.03662 0.41034 6.5
21 3RY9 1CA 0.02027 0.40234 6.8
22 5LX9 OLB 0.01637 0.41341 6.84039
23 2F67 12B 0.02523 0.41675 7.45342
24 3IA4 MTX 0.0259 0.40698 8.64198
25 5OCA 9QZ 0.01599 0.44524 8.73016
26 4O4Z N2O 0.02141 0.41441 9.09091
27 5LWY OLB 0.0197 0.40944 9.34579
28 4MGA 27L 0.0309 0.42238 12.549
29 4XBT FLC 0.006374 0.42599 21.9355
30 4XBT 3ZQ 0.01129 0.41433 21.9355
Pocket No.: 2; Query (leader) PDB : 5HGR; Ligand: 45D; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 5hgr.bio2) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KYQ DPV 0.04355 0.40519 2.51256
2 3DCT 064 0.008287 0.40133 2.97872
3 4WGF HX2 0.01413 0.41652 4.87805
4 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.01032 0.43005 7.61905
5 4MG7 27H 0.01749 0.40427 12.549
6 1OGX EQU 0.02804 0.4008 35.8779
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