Receptor
PDB id Resolution Class Description Source Keywords
4XB4 1.54 Å NON-ENZYME: BINDING STRUCTURE OF THE N-TERMINAL DOMAIN OF OCP BINDING CANTHAXANT SYNECHOCYSTIS SP. PHOTOPROTECTION CAROTENOID BINDING PROTEIN
Ref.: PHOTOSYNTHESIS. A 12 ANGSTROM CAROTENOID TRANSLOCAT PHOTOSWITCH ASSOCIATED WITH CYANOBACTERIAL PHOTOPRO SCIENCE V. 348 1463 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
45D A:201;
B:201;
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
4XB4 1.54 Å NON-ENZYME: BINDING STRUCTURE OF THE N-TERMINAL DOMAIN OF OCP BINDING CANTHAXANT SYNECHOCYSTIS SP. PHOTOPROTECTION CAROTENOID BINDING PROTEIN
Ref.: PHOTOSYNTHESIS. A 12 ANGSTROM CAROTENOID TRANSLOCAT PHOTOSWITCH ASSOCIATED WITH CYANOBACTERIAL PHOTOPRO SCIENCE V. 348 1463 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 4XB4 - 45D C40 H52 O2 CC1=C(C(CC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 4XB4 - 45D C40 H52 O2 CC1=C(C(CC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 4XB4 - 45D C40 H52 O2 CC1=C(C(CC....
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 : 4XB4; Ligand: 45D; Similar sites found: 63
This union binding pocket(no: 1) in the query (biounit: 4xb4.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TIQ COA 0.007184 0.41587 None
2 1YC4 43P 0.01156 0.40998 None
3 4B7P 9UN 0.01274 0.40959 None
4 5N8V KZZ 0.01888 0.40752 None
5 3RY9 1CA 0.01009 0.40185 None
6 3AQT RCO 0.03412 0.40145 None
7 1LNX URI 0.03615 0.40036 None
8 1Z6T ADP 0.006427 0.41061 0.507614
9 4V3I ASP LEU THR ARG PRO 0.001958 0.46975 1.31579
10 4RW3 PLM 0.04702 0.40373 1.31579
11 3UNG ADP 0.01938 0.41016 1.97368
12 5AZC PGT 0.03631 0.40689 1.97368
13 3GYT DL4 0.001531 0.4168 2.63158
14 1Q8A HCS 0.02247 0.40969 3.28947
15 4HBM 0Y7 0.01075 0.40404 3.33333
16 3RV5 DXC 0.02605 0.41602 3.37079
17 4IBF 1D5 0.008065 0.41352 3.87597
18 1YYE 196 0.002691 0.43581 3.94737
19 3OLL EST 0.00469 0.42054 3.94737
20 2YJD YJD 0.004848 0.41987 3.94737
21 2ZJ5 ADP 0.01996 0.41201 3.94737
22 4XNV BUR 0.02332 0.41026 3.94737
23 1U3R 338 0.007369 0.40795 3.94737
24 5F2T PLM 0.01125 0.40313 3.94737
25 4O4Z N2O 0.007409 0.4272 4.60526
26 5CX8 TG6 0.0136 0.42548 4.60526
27 2HHP FLC 0.000165 0.51754 5.26316
28 1VPD TLA 0.008908 0.43403 5.26316
29 3B99 U51 0.01687 0.40208 5.26316
30 4YSX E23 0.01788 0.41304 5.92105
31 1XVB 3BR 0.002485 0.44678 7.23684
32 3KDU NKS 0.0107 0.40639 7.23684
33 1TV5 N8E 0.00003133 0.57333 7.89474
34 4MGA 27L 0.0006512 0.4984 7.89474
35 4TV1 36M 0.002129 0.46084 7.89474
36 2QA8 GEN 0.004295 0.42632 7.89474
37 4TUZ 36J 0.006029 0.42354 7.89474
38 5DXE EST 0.00521 0.4224 7.89474
39 3UUD EST 0.005561 0.42107 7.89474
40 5HYR EST 0.005568 0.42105 7.89474
41 4MG8 27J 0.00609 0.41923 7.89474
42 4MG9 27K 0.01415 0.41832 7.89474
43 3UUA 0CZ 0.01182 0.41353 7.89474
44 4MGD 27N 0.008977 0.41134 7.89474
45 3WUR O4B 0.02066 0.40436 7.89474
46 5OCA 9QZ 0.006295 0.44858 8.55263
47 1R6N 434 0.00883 0.43438 8.55263
48 4URN NOV 0.03284 0.40042 8.55263
49 3G08 FEE 0.01554 0.41121 9.09091
50 3FAL REA 0.003599 0.42991 9.21053
51 3B6C SDN 0.01992 0.4106 9.21053
52 5E70 RCD 0.009718 0.42446 9.86842
53 4UBS DIF 0.02519 0.4108 10.5263
54 1QY8 RDI 0.01161 0.40251 10.5263
55 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.002849 0.46428 11.8421
56 1M2Z BOG 0.007543 0.45243 11.8421
57 3L1N PLM 0.02908 0.40204 13.1579
58 4ORM FMN 0.03053 0.40351 14.4737
59 4ORM ORO 0.03053 0.40351 14.4737
60 4ORM 2V6 0.03053 0.40351 14.4737
61 5LWY OLB 0.00139 0.44922 20.5607
62 3BOF HCS 0.02186 0.41041 26.3158
63 5LX9 OLB 0.0009838 0.45623 33.5526
Pocket No.: 2; Query (leader) PDB : 4XB4; Ligand: 45D; Similar sites found: 29
This union binding pocket(no: 2) in the query (biounit: 4xb4.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q4X HMH 0.02263 0.41989 None
2 2F2G HMH 0.02645 0.41654 None
3 2VWA PTY 0.03237 0.41499 None
4 4WG0 CHD 0.03153 0.40563 None
5 3KP6 SAL 0.01785 0.42905 1.98676
6 3R9V DXC 0.001965 0.41954 2.63158
7 3PMA SCR 0.01124 0.41831 2.63158
8 3G0I VPR 0.02791 0.41233 2.63158
9 5FQK 6NT 0.0337 0.4091 2.63158
10 3U3U EAH 0.01459 0.40129 2.63158
11 2NNJ 225 0.0229 0.41277 3.28947
12 2HFK E4H 0.01584 0.42552 3.94737
13 4UCC ZKW 0.01955 0.42445 3.94737
14 5VRH OLB 0.02564 0.41724 3.94737
15 5TV6 PML 0.04492 0.40118 3.94737
16 4MRP GSH 0.01406 0.43928 4.60526
17 4DNJ ANN 0.01996 0.42578 4.60526
18 4DO1 ANN 0.03233 0.41301 4.60526
19 2WPX ACO 0.01748 0.40078 4.60526
20 5LX6 78P 0.04194 0.40496 5.26316
21 1NX0 ALA LYS ALA ILE ALA 0.02541 0.41182 7.23684
22 4WGF HX2 0.01607 0.42806 7.89474
23 2Y69 CHD 0.04034 0.41105 8.13953
24 1QVJ RP5 0.03603 0.40784 8.55263
25 3FAL LO2 0.002135 0.40314 9.21053
26 4PQG NAG 0.01777 0.41851 11.8421
27 4OKD GLC GLC GLC 0.03346 0.41185 14.4737
28 3WJO IPE 0.01879 0.42147 19.0789
29 1J78 OLA 0.0285 0.4143 20.3947
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