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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 510 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 391 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 298 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 with APoc: 180
This union binding pocket(no: 1) in the query (biounit: 4xb4.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2WOR 2AN None
2 5MT9 ARG None
3 3KPE TM3 None
4 1UO4 PIH None
5 5XJ7 87O None
6 5MT9 SRO None
7 5ET3 60C None
8 1UO5 PIH None
9 1TIQ COA None
10 5UC4 83S None
11 1ZEI CRS None
12 4WG0 CHD None
13 1YC4 43P None
14 4B7P 9UN None
15 5A4W QCT None
16 3GZ9 D32 None
17 5N8V KZZ None
18 5X3R 7Y3 None
19 5X13 HC4 None
20 3RY9 1CA None
21 1LNX URI None
22 1Z6T ADP 0.507614
23 4V3I ASP LEU THR ARG PRO 1.31579
24 3E85 BSU 1.31579
25 4RW3 PLM 1.31579
26 3EE4 MYR 1.31579
27 5XQL C2E 1.37457
28 2YVE MBT 1.62162
29 4DDY DN6 1.97368
30 6C0B PAM 1.97368
31 4DE3 DN8 1.97368
32 3UNG ADP 1.97368
33 5AZC PGT 1.97368
34 2P4Y C03 1.97368
35 3KP6 SAL 1.98676
36 1XX4 BAM 2.63158
37 3GYT DL4 2.63158
38 4ZVV GN0 2.63158
39 5IUY BOG 2.63158
40 4ZVV NAD 2.63158
41 3G0I VPR 2.63158
42 5I8F ML1 3.28947
43 6FS8 E4Z 3.28947
44 1Q8A HCS 3.28947
45 3X01 AMP 3.28947
46 3P9T TCL 3.28947
47 5OSW AE4 3.28947
48 3KMZ EQO 3.28947
49 4HBM 0Y7 3.33333
50 5NTP 98E 3.36134
51 3RV5 DXC 3.37079
52 4WT2 3UD 3.80952
53 4IBF 1D5 3.87597
54 4URX FK1 3.94737
55 1YYE 196 3.94737
56 3KFC 61X 3.94737
57 3G5N PB2 3.94737
58 1U3R 338 3.94737
59 1E4I NFG 3.94737
60 3OLL EST 3.94737
61 2YJD YJD 3.94737
62 1T0S BML 3.94737
63 2ZJ5 ADP 3.94737
64 4XNV BUR 3.94737
65 3L0E G58 3.94737
66 6D5V FVY 3.94737
67 5WL1 D3D 4.0404
68 5WL1 CUY 4.0404
69 4OAS 2SW 4.16667
70 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 4.60526
71 6CB2 OLC 4.60526
72 4O4Z N2O 4.60526
73 4MRP GSH 4.60526
74 4RYV ZEA 4.60526
75 5CX8 TG6 4.60526
76 3RWP ABQ 4.60526
77 4PGK Y69 4.60526
78 1S8G DAO 4.95868
79 2HHP FLC 5.26316
80 1DTL BEP 5.26316
81 3NB0 G6P 5.26316
82 3ZQE DXC 5.26316
83 3B99 U51 5.26316
84 6GMN F4E 5.92105
85 4YSX E23 5.92105
86 3O01 DXC 5.92105
87 4G86 BNT 6.57895
88 6BMS POV 6.57895
89 4DJA DLZ 6.57895
90 4DJA FAD 6.57895
91 4V1F BQ1 6.97674
92 3GWN FAD 7.01754
93 1NU4 MLA 7.2165
94 1XVB 3BR 7.23684
95 1DB1 VDX 7.23684
96 3KDU NKS 7.23684
97 4MGA 27L 7.89474
98 1TV5 N8E 7.89474
99 1FX8 BOG 7.89474
100 4TV1 36M 7.89474
101 4WGF HX2 7.89474
102 6BR9 6OU 7.89474
103 6BR8 6OU 7.89474
104 5HYR EST 7.89474
105 2QA8 GEN 7.89474
106 3VRV YSD 7.89474
107 4TUZ 36J 7.89474
108 5WGD EST 7.89474
109 5DXE EST 7.89474
110 5WGQ EST 7.89474
111 3UUD EST 7.89474
112 4MG8 27J 7.89474
113 4MG9 27K 7.89474
114 5N26 CPT 7.89474
115 5AAV GW5 7.89474
116 2QZO KN1 7.89474
117 3UUA 0CZ 7.89474
118 4MGD 27N 7.89474
119 3WUR O4B 7.89474
120 2Y69 CHD 8.13953
121 5OCA 9QZ 8.55263
122 1R6N 434 8.55263
123 5OM2 DXT 8.55263
124 3RMK BML 8.55263
125 5X80 SAL 8.55263
126 4Y9J UCC 8.55263
127 4URN NOV 8.55263
128 3NJQ NJQ 8.80829
129 5URY PAM 8.90411
130 3G08 FEE 9.09091
131 3W5N RAM 9.21053
132 2CIX CEJ 9.21053
133 2GJ5 VD3 9.21053
134 3FAL REA 9.21053
135 3B6C SDN 9.21053
136 3FAL LO2 9.21053
137 1JGS SAL 9.42029
138 4OGQ 1O2 9.86842
139 5E70 RCD 9.86842
140 2Q6B HR2 9.86842
141 4OGQ 7PH 9.86842
142 4OGQ UMQ 9.86842
143 6F6E PLM 9.86842
144 3G4Q MCH 10.274
145 4UBS DIF 10.5263
146 5Z84 CHD 10.7143
147 5ZCO CHD 10.7143
148 5W97 CHD 10.7143
149 5TVI MYR 10.8696
150 1NF8 BOG 11.1842
151 5LGA 6VH 11.1842
152 6A5Y 9CR 11.1842
153 5ICK FEZ 11.1842
154 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 11.8421
155 1M2Z BOG 11.8421
156 2RH1 CLR 11.8421
157 3ABA FLI 11.8421
158 3IPQ 965 11.8421
159 4I4B NAD 12.5
160 4I4B 1CV 12.5
161 3HUJ AGH 12.5
162 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 12.5
163 4WO4 JLS 12.5
164 3QUZ QUV 13.1579
165 6C1R EFD 13.1579
166 3L1N PLM 13.1579
167 4ORM 2V6 14.4737
168 4ORM ORO 14.4737
169 4ORM FMN 14.4737
170 2BCG GER 15.7895
171 5LXT GDP 16.4474
172 5LXT GTP 16.4474
173 3D9F N6C 17.1053
174 3D9F FAD 17.1053
175 4O08 PO6 18.4211
176 5LWY OLB 20.5607
177 1ZED PNP 22.3684
178 6DIO CIT 23.0263
179 3BOF HCS 26.3158
180 5LX9 OLB 33.5526
Pocket No.: 2; Query (leader) PDB : 4XB4; Ligand: 45D; Similar sites found with APoc: 46
This union binding pocket(no: 2) in the query (biounit: 4xb4.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2Q4X HMH None
2 2F2G HMH None
3 2ALG DAO None
4 2VWA PTY None
5 3O5N BR0 None
6 6CS9 PIO None
7 6EK3 OUL None
8 3EWK FAD None
9 1PFK ADP 1.31579
10 3T03 3T0 1.97368
11 3RS8 ALA TRP LEU PHE GLU ALA 1.97368
12 3R9V DXC 2.63158
13 3PMA SCR 2.63158
14 5FQK 6NT 2.63158
15 3U3U EAH 2.63158
16 5OSW DIU 3.28947
17 2NNJ 225 3.28947
18 1Q9I TEO 3.28947
19 1Q9I FAD 3.28947
20 2HFK E4H 3.94737
21 4UCC ZKW 3.94737
22 5VRH OLB 3.94737
23 5TV6 PML 3.94737
24 4DNJ ANN 4.60526
25 5M37 9SZ 4.60526
26 4DO1 ANN 4.60526
27 2WPX ACO 4.60526
28 5OCM 9RH 5.26316
29 3CQL NDG 5.26316
30 3CQL NAG 5.26316
31 1D6Z HY1 5.26316
32 1CY2 TMP 5.26316
33 5LX6 78P 5.26316
34 1Q7E MET 6.57895
35 5WBF LAC 7.03704
36 1NX0 ALA LYS ALA ILE ALA 7.23684
37 3CEV ARG 7.89474
38 5LNW HG3 7.89474
39 1QVJ RP5 8.55263
40 5ZCO PEK 10.7143
41 1GJW GLC 11.1842
42 4PQG NAG 11.8421
43 4LSJ LSJ 11.8421
44 4OKD GLC GLC GLC 14.4737
45 3WJO IPE 19.0789
46 1J78 OLA 20.3947
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