Receptor
PDB id Resolution Class Description Source Keywords
3T6E 1.92 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE REACTION CENTRE FROM BLASTOCHLORIS STRAIN DSM 133 (ATCC 19567) SUBSTRAIN-94 BLASTOCHLORIS VIRIDIS PIGMENT-PROTEIN COMPLEX ELECTRON TRANSFER PHOTOSYNTHESIS PHOTOSYNTHETIC REACTION CENTER PHOTOSYNTHETIC MEMBRANES EGENETIC DRIFT ELECTRON TRANSPORT
Ref.: NEW INSIGHTS INTO THE STRUCTURE OF THE REACTION CEN BLASTOCHLORIS VIRIDIS: EVOLUTION IN THE LABORATORY. BIOCHEM.J. V. 442 27 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BCB L:400;
L:401;
M:400;
M:401;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
909.488 C55 H72 Mg N4 O6 CC=C/...
BPB L:402;
M:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
887.199 C55 H74 N4 O6 C/C=C...
DGA C:730;
H:733;
L:731;
M:732;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
625.018 C39 H76 O5 CCCCC...
FE2 M:500;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
GOL C:350;
C:351;
C:352;
C:353;
C:354;
C:355;
C:356;
C:357;
C:358;
C:359;
C:360;
C:361;
C:362;
C:363;
C:364;
C:365;
H:269;
H:270;
H:271;
H:272;
H:273;
H:274;
H:275;
H:276;
H:277;
H:278;
H:279;
L:276;
L:277;
L:278;
L:279;
L:280;
L:281;
L:282;
M:333;
M:334;
M:335;
M:336;
M:337;
M:338;
M:339;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HEC C:401;
C:402;
C:403;
C:404;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
618.503 C34 H34 Fe N4 O4 CC=C1...
HTO C:348;
C:349;
H:266;
H:267;
H:268;
L:274;
L:275;
M:332;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
148.2 C7 H16 O3 CCCC[...
LDA C:712;
C:722;
H:701;
H:707;
H:718;
H:719;
H:721;
L:703;
L:708;
L:709;
L:720;
M:702;
M:704;
M:705;
M:706;
M:715;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
229.402 C14 H31 N O CCCCC...
MQ9 M:501;
Valid;
none;
submit data
785.233 C56 H80 O2 CC1=C...
NS5 M:600;
Invalid;
none;
submit data
540.904 C40 H60 CC(C)...
SO4 C:337;
C:338;
C:339;
C:340;
C:341;
C:342;
C:343;
C:344;
C:345;
C:346;
C:347;
H:259;
H:260;
H:261;
H:262;
H:263;
H:264;
H:265;
M:324;
M:325;
M:326;
M:327;
M:328;
M:329;
M:330;
M:331;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
UQ9 L:502;
L:503;
Valid;
Valid;
none;
none;
submit data
795.226 C54 H82 O4 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3T6E 1.92 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE REACTION CENTRE FROM BLASTOCHLORIS STRAIN DSM 133 (ATCC 19567) SUBSTRAIN-94 BLASTOCHLORIS VIRIDIS PIGMENT-PROTEIN COMPLEX ELECTRON TRANSFER PHOTOSYNTHESIS PHOTOSYNTHETIC REACTION CENTER PHOTOSYNTHETIC MEMBRANES EGENETIC DRIFT ELECTRON TRANSPORT
Ref.: NEW INSIGHTS INTO THE STRUCTURE OF THE REACTION CEN BLASTOCHLORIS VIRIDIS: EVOLUTION IN THE LABORATORY. BIOCHEM.J. V. 442 27 2012
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3G7F - MQ9 C56 H80 O2 CC1=C(C(=O....
2 2JBL - MQ7 C46 H64 O2 CC1=C(C(=O....
3 3T6D - MQ9 C56 H80 O2 CC1=C(C(=O....
4 1VRN - MQ9 C56 H80 O2 CC1=C(C(=O....
5 5NJ4 - MQ7 C46 H64 O2 CC1=C(C(=O....
6 3T6E - MQ9 C56 H80 O2 CC1=C(C(=O....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3G7F - MQ9 C56 H80 O2 CC1=C(C(=O....
2 2JBL - MQ7 C46 H64 O2 CC1=C(C(=O....
3 3T6D - MQ9 C56 H80 O2 CC1=C(C(=O....
4 1VRN - MQ9 C56 H80 O2 CC1=C(C(=O....
5 5NJ4 - MQ7 C46 H64 O2 CC1=C(C(=O....
6 3T6E - MQ9 C56 H80 O2 CC1=C(C(=O....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3G7F - MQ9 C56 H80 O2 CC1=C(C(=O....
2 2JBL - MQ7 C46 H64 O2 CC1=C(C(=O....
3 3T6D - MQ9 C56 H80 O2 CC1=C(C(=O....
4 1VRN - MQ9 C56 H80 O2 CC1=C(C(=O....
5 5NJ4 - MQ7 C46 H64 O2 CC1=C(C(=O....
6 3T6E - MQ9 C56 H80 O2 CC1=C(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MQ9; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 MQ9 1 1
2 MQ7 1 1
3 U10 0.552239 0.710526
4 UQ8 0.552239 0.710526
5 UQ5 0.552239 0.684211
6 UQ 0.552239 0.710526
7 UQ9 0.552239 0.710526
8 UQ7 0.552239 0.710526
9 UQ2 0.492537 0.657895
10 8PP 0.447761 0.742857
Ligand no: 2; Ligand: UQ9; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 UQ7 1 1
2 UQ 1 1
3 U10 1 1
4 UQ8 1 1
5 UQ9 1 1
6 UQ5 1 0.970588
7 UQ2 0.92 0.941176
8 UQ1 0.603774 0.794118
9 MQ7 0.552239 0.710526
10 MQ9 0.552239 0.710526
11 UQ6 0.449275 0.780488
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3T6E; Ligand: UQ9; Similar sites found: 34
This union binding pocket(no: 1) in the query (biounit: 3t6e.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YMJ 4EJ 0.02631 0.42241 3.61842
2 2Z9I GLY ALA THR VAL 0.04944 0.40888 4.62963
3 4IBF 1D5 0.03011 0.40236 4.65116
4 1AUA BOG 0.02703 0.41958 5.03876
5 1M2Z BOG 0.03238 0.4288 5.05837
6 3B9Z CO2 0.01576 0.42172 5.12821
7 5LX9 OLB 0.01204 0.42212 5.28169
8 3KYQ DPV 0.0169 0.43072 5.52764
9 1J78 OLA 0.02004 0.43716 6.20155
10 1J78 VDY 0.01661 0.42676 6.20155
11 1TV5 N8E 0.0003771 0.52011 6.22711
12 1TV5 A26 0.032 0.40784 6.22711
13 3TL1 JRO 0.02607 0.42044 6.28931
14 3E3U NVC 0.02537 0.40606 6.59898
15 3GQT UFO 0.01629 0.41925 7.32601
16 1RL4 BL5 0.01588 0.40176 7.44681
17 1O9U ADZ 0.01038 0.43465 7.75194
18 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.002427 0.48925 8.35913
19 4RW3 TDA 0.003421 0.45938 8.52713
20 3TDC 0EU 0.00002519 0.64438 8.79121
21 5KDX GAL TNR 0.01739 0.42952 8.91473
22 4MGA 27L 0.04931 0.4141 9.01961
23 2UXI G50 0.01922 0.40249 9.04762
24 3L1N PLM 0.0004169 0.51776 9.27835
25 4OAS 2SW 0.01881 0.41252 9.375
26 2IF8 ADP 0.02563 0.42084 11.6279
27 3N29 GOL 0.02925 0.41161 11.6279
28 1NF8 BOG 0.00309 0.47907 12.5604
29 4XCP PLM 0.005539 0.45396 16.4706
30 4ZOM 4Q3 0.006105 0.40956 17.7778
31 4F4S EFO 0.04179 0.40917 21.0526
32 2Y69 CHD 0.01836 0.4315 21.25
33 4I67 G G G RPC 0.005399 0.44789 24.1379
34 5OCA 9QZ 0.0006612 0.50798 26.9841
Pocket No.: 2; Query (leader) PDB : 3T6E; Ligand: MQ9; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 3t6e.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YPI PGA 0.03131 0.40306 3.23887
2 3B9Z CO2 0.02055 0.43024 5.12821
3 4J6C STR 0.03314 0.40551 5.26316
4 1J78 OLA 0.005483 0.40712 6.20155
5 1TV5 N8E 0.01398 0.44189 6.22711
6 2X1L MET 0.04799 0.40538 8.14607
7 5KDX GAL TNR 0.0166 0.42641 8.91473
8 4MGA 27L 0.03277 0.41427 9.01961
9 3ZPG 5GP 0.01957 0.41841 10.0775
10 1NF8 BOG 0.03775 0.4106 12.5604
Pocket No.: 3; Query (leader) PDB : 3T6E; Ligand: UQ9; 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: 3t6e.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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