Receptor
PDB id Resolution Class Description Source Keywords
1PPJ 2.1 Å EC: 1.10.2.2 BOVINE CYTOCHROME BC1 COMPLEX WITH STIGMATELLIN AND ANTIMYCI BOS TAURUS CYTOCHROME BC1 MEMBRANE PROTEIN HEME PROTEIN RIESKE IRON PROTEIN CYTOCHROME B CYTOCHROME C1 COMPLEX III MITOCHONPROCESSING PROTEASE MPP UBIQUINONE OXIDOREDUCTASE REDOX RESPIRATORY CHAIN STIGMATELLIN ANTIMYCIN
Ref.: BINDING OF THE RESPIRATORY CHAIN INHIBITOR ANTIMYCI MITOCHONDRIAL BC(1) COMPLEX: A NEW CRYSTAL STRUCTUR AN ALTERED INTRAMOLECULAR HYDROGEN-BONDING PATTERN. J.MOL.BIOL. V. 351 573 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ANY C:2002;
P:3002;
Valid;
Valid;
none;
none;
submit data
562.652 C29 H42 N2 O9 CCCCC...
AZI A:4011;
C:2005;
G:4009;
O:4010;
P:3005;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
42.02 N3 [N-]=...
CDL D:2003;
G:2004;
P:3003;
T:3004;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
1464.04 C81 H156 O17 P2 CCCCC...
FES E:501;
R:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
GOL B:2009;
C:2008;
C:4006;
O:3009;
P:3008;
R:4005;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HEC D:501;
Q:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
618.503 C34 H34 Fe N4 O4 CC=C1...
HEM C:501;
C:502;
P:501;
P:502;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PEE C:2007;
D:2006;
P:3007;
Q:3006;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
749.073 C41 H83 N O8 P CCCCC...
PO4 A:2013;
C:4008;
F:2012;
P:3013;
S:3012;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
SMA C:2001;
P:3001;
Valid;
Valid;
none;
none;
submit data
514.65 C30 H42 O7 C/C=C...
JZR A:4004;
C:2010;
C:4002;
D:4003;
F:3011;
F:4001;
P:3010;
R:4007;
S:2011;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
264.315 C12 H24 O6 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2A06 2.1 Å EC: 1.10.2.2 BOVINE CYTOCHROME BC1 COMPLEX WITH STIGMATELLIN BOUND BOS TAURUS CYTOCHROME BC1 MEMBRANE PROTEIN HEME PROTEIN RIESKE IRON PROTEIN CYTOCHROME B CYTOCHROME C1 COMPLEX III MITOCHONPROCESSING PROTEASE UBIQUINONE OXIDOREDUCTASE REDOX ENZYRESPIRATORY CHAIN STIGMATELLIN
Ref.: BINDING OF THE RESPIRATORY CHAIN INHIBITOR ANTIMYCI MITOCHONDRIAL BC(1) COMPLEX: A NEW CRYSTAL STRUCTUR AN ALTERED INTRAMOLECULAR HYDROGEN-BONDING PATTERN. J.MOL.BIOL. V. 351 573 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1PP9 - PEE C41 H83 N O8 P CCCCCCCCCC....
2 1PPJ - PEE C41 H83 N O8 P CCCCCCCCCC....
3 2A06 Kd ~ 30 pM SMA C30 H42 O7 C/C=C(C)/C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1PP9 - PEE C41 H83 N O8 P CCCCCCCCCC....
2 1PPJ - PEE C41 H83 N O8 P CCCCCCCCCC....
3 2A06 Kd ~ 30 pM SMA C30 H42 O7 C/C=C(C)/C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1PP9 - PEE C41 H83 N O8 P CCCCCCCCCC....
2 1PPJ - PEE C41 H83 N O8 P CCCCCCCCCC....
3 2A06 Kd ~ 30 pM SMA C30 H42 O7 C/C=C(C)/C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ANY; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ANY 1 1
2 AWB 0.762376 0.963636
Ligand no: 2; Ligand: PEE; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 PEE 1 1
2 PEV 0.8 0.980769
3 PEH 0.8 0.980769
4 PTY 0.8 0.980769
5 8PE 0.8 0.980769
6 PEF 0.8 0.980769
7 9PE 0.787879 0.980769
8 PX4 0.764706 0.810345
9 HGX 0.764706 0.810345
10 PLD 0.764706 0.810345
11 LIO 0.764706 0.810345
12 HGP 0.764706 0.810345
13 6PL 0.764706 0.810345
14 PC7 0.764706 0.810345
15 CD4 0.757576 0.807692
16 PGT 0.735294 0.811321
17 LHG 0.735294 0.811321
18 P5S 0.714286 0.888889
19 XP5 0.710145 0.810345
20 6PH 0.703125 0.773585
21 LPP 0.703125 0.773585
22 3PH 0.703125 0.773585
23 7PH 0.703125 0.773585
24 F57 0.703125 0.773585
25 L9Q 0.702703 0.962264
26 LOP 0.702703 0.962264
27 6OU 0.702703 0.962264
28 3PE 0.7 0.903846
29 PX8 0.692308 0.788462
30 7P9 0.692308 0.773585
31 PX2 0.692308 0.788462
32 PA8 0.676923 0.788462
33 CN3 0.675676 0.807692
34 PCW 0.675325 0.79661
35 ZPE 0.662338 0.962264
36 PCK 0.658228 0.770492
37 HXG 0.657143 0.810345
38 D3D 0.649351 0.796296
39 PGW 0.649351 0.796296
40 PII 0.648649 0.694915
41 CN6 0.648649 0.807692
42 PD7 0.646154 0.773585
43 PGV 0.641026 0.796296
44 DR9 0.641026 0.796296
45 GP7 0.634146 0.962264
46 P6L 0.632911 0.796296
47 PGK 0.632911 0.767857
48 PEK 0.62963 0.962264
49 44G 0.628571 0.811321
50 P50 0.625 0.888889
51 OZ2 0.625 0.796296
52 PSC 0.619048 0.79661
53 D21 0.616438 0.759259
54 M7U 0.616438 0.773585
55 PSF 0.611111 0.888889
56 PIF 0.61039 0.683333
57 DGG 0.609756 0.767857
58 CDL 0.60274 0.769231
59 PIZ 0.6 0.694915
60 44E 0.590909 0.773585
61 52N 0.5875 0.683333
62 IP9 0.5875 0.694915
63 PIO 0.5875 0.683333
64 B7N 0.578313 0.683333
65 MC3 0.571429 0.741379
66 PC1 0.571429 0.741379
67 PCF 0.571429 0.741379
68 PDK 0.571429 0.819672
69 8ND 0.557143 0.716981
70 AGA 0.538462 0.811321
71 EPH 0.532609 0.962264
72 PIE 0.517241 0.666667
73 T7X 0.516484 0.683333
74 POV 0.511628 0.728814
75 L9R 0.511628 0.728814
76 LPC 0.506494 0.844828
77 LP3 0.506494 0.844828
78 LAP 0.506494 0.844828
79 P3A 0.5 0.796296
80 CN5 0.481013 0.826923
81 NKO 0.464789 0.773585
82 NKN 0.464789 0.773585
83 42H 0.453488 0.830508
84 DLP 0.451613 0.728814
85 S12 0.425287 0.854545
86 43Y 0.421053 0.775862
87 PC5 0.419753 0.66129
88 NKP 0.4125 0.759259
89 PCJ 0.409091 0.661017
90 PGM 0.405063 0.792453
91 DB4 0.402439 0.633333
92 PBU 0.4 0.633333
93 3PC 0.4 0.724138
Ligand no: 3; Ligand: SMA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SMA 1 1
Ligand no: 4; Ligand: JZR; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 BHG 1 1
2 GLC HEX 1 1
3 JZR 1 1
4 B7G 0.930233 0.975
5 KGM 0.930233 0.975
6 BNG 0.909091 0.975
7 BOG 0.909091 0.975
8 HSJ 0.909091 0.975
9 AFO 0.8 0.880952
10 DEG 0.795455 0.923077
11 CQX 0.672727 0.951219
12 LMU 0.655172 0.928571
13 UMQ 0.655172 0.928571
14 LMT 0.655172 0.928571
15 DMU 0.655172 0.928571
16 FK9 0.62963 0.926829
17 XNS 0.603448 0.880952
18 DR4 0.603448 0.880952
19 EBQ 0.557692 0.85
20 GLA GAL GLC NBU 0.540984 0.857143
21 4YA 0.53125 0.906977
22 BHG FUC 0.53125 0.906977
23 FUC BHG 0.53125 0.906977
24 EBG 0.528302 0.761905
25 OPM MAN MAN 0.522388 0.904762
26 BGB 0.492958 0.906977
27 BHE 0.492537 0.906977
28 L6T 0.484375 0.906977
29 6UZ 0.477612 0.772727
30 RGG 0.471698 0.75
31 AIG FUC 0.470588 0.75
32 GLA GAL BGC 5VQ 0.467742 0.809524
33 BGL 0.465517 0.975
34 MBG 0.458333 0.775
35 GYP 0.458333 0.775
36 AMG 0.458333 0.775
37 MMA 0.458333 0.775
38 FEE 0.454545 0.735849
39 GM3 0.447368 0.75
40 CM5 0.444444 0.809524
41 DLG FUC 0.442857 0.906977
42 SER MAN 0.440678 0.6
43 BMA GLA 0.438596 0.714286
44 BGC GLA 0.438596 0.714286
45 GLA BMA 0.438596 0.714286
46 GLA GLC 0.438596 0.714286
47 MAN MAN 0.438596 0.714286
48 LAK 0.438596 0.714286
49 GAL GAL 0.438596 0.714286
50 MAN BMA 0.438596 0.714286
51 GAL GLC 0.438596 0.714286
52 MLB 0.438596 0.714286
53 GLA BGC 0.438596 0.714286
54 MA4 0.438356 0.809524
55 TRE 0.4375 0.714286
56 AOG FUC 0.43662 0.75
57 F61 0.435897 0.735849
58 PBS 0.435897 0.735849
59 AGH 0.435897 0.735849
60 0SH 0.435897 0.735849
61 10M 0.428571 0.866667
62 MAL EDO 0.42623 0.72093
63 GLC GLC GLC GLC BGC 0.423729 0.714286
64 BMA MAN MAN 0.423729 0.714286
65 HTG 0.423729 0.860465
66 GLC GLC GLC GLC GLC BGC 0.423729 0.714286
67 SOG 0.416667 0.860465
68 MK0 0.413333 0.764706
69 DA8 0.410959 0.906977
70 GLA EGA 0.409836 0.761905
71 03F 0.409639 0.722222
72 T6D 0.408451 0.906977
73 GAL SPH NER 0.404762 0.735849
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2A06; Ligand: SMA; 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: 2a06.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2A06; Ligand: SMA; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2a06.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 6N9H 308 12.5
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