Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AZI A:4002;
C:2005;
G:4001;
P:3005;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
42.02 N3 [N-]=...
BHG A:4004;
C:2011;
F:3012;
F:4003;
P:3011;
S:2012;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
264.315 C12 H24 O6 CCCCC...
CDL C:2004;
D:2003;
P:3004;
Q:3003;
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 C:2008;
C:4008;
E:4006;
E:4007;
O:4005;
P:3008;
P:4009;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
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 B:4017;
C:2007;
D:2006;
P:3007;
Q:3006;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
749.073 C41 H83 N O8 P CCCCC...
PO4 A:2010;
B:3009;
D:4010;
D:4011;
I:4015;
O:2009;
P:3010;
Q:4012;
R:4013;
R:4014;
T:4016;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
SMA C:2001;
P:3001;
Valid;
Valid;
none;
none;
Kd ~ 30 pM
514.65 C30 H42 O7 C/C=C...
UNL A:4032;
A:4035;
A:4038;
A:4048;
A:4075;
A:4076;
A:4081;
A:4085;
A:4087;
A:4091;
B:4025;
B:4026;
B:4030;
B:4034;
B:4039;
B:4042;
B:4051;
B:4052;
B:4057;
B:4079;
B:4080;
C:4018;
C:4023;
C:4045;
C:4063;
C:4068;
C:4086;
D:4027;
D:4036;
D:4054;
D:4059;
D:4062;
D:4067;
D:4083;
E:4050;
E:4061;
F:4028;
G:4053;
G:4064;
G:4070;
I:4033;
I:4072;
N:4019;
N:4022;
N:4029;
N:4073;
O:4020;
O:4031;
O:4037;
O:4041;
O:4043;
O:4071;
O:4082;
O:4084;
P:4021;
P:4040;
P:4046;
P:4058;
P:4060;
P:4074;
P:4089;
Q:4044;
R:4055;
R:4069;
S:4047;
T:4065;
T:4066;
U:4049;
U:4056;
V:4024;
V:4078;
V:4088;
V:4090;
W:4077;
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;
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;
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
n/a NULL NULL
UQ C:2002;
P:3002;
Invalid;
Invalid;
none;
none;
submit data
863.343 C59 H90 O4 CC1=C...
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 - BHG C12 H24 O6 CCCCCCO[C@....
2 1PPJ - BHG C12 H24 O6 CCCCCCO[C@....
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 - BHG C12 H24 O6 CCCCCCO[C@....
2 1PPJ - BHG C12 H24 O6 CCCCCCO[C@....
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 - BHG C12 H24 O6 CCCCCCO[C@....
2 1PPJ - BHG C12 H24 O6 CCCCCCO[C@....
3 2A06 Kd ~ 30 pM SMA C30 H42 O7 C/C=C(C)/C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SMA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SMA 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2A06; Ligand: SMA; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 2a06.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XCP PLM 0.01052 0.43907 7.05882
2 5UGW GSH 0.00128 0.43773 7.40741
3 1GEG GLC 0.02674 0.40864 8.97436
4 3V78 ET 0.02243 0.41014 9.13461
5 4F4S EFO 0.04158 0.40732 9.21053
6 3B9Z CO2 0.04552 0.42312 10.2564
7 3SHZ 5CO 0.03653 0.40284 10.2564
8 2NLR BGC BGC G2F SHG 0.01111 0.42168 10.6838
9 2QCX PF1 0.04777 0.40352 10.9091
10 2VE3 REA 0.02199 0.41427 12.8205
11 3DZT EAH 0.01376 0.4012 12.8205
12 4LWU 20U 0.01596 0.41395 12.9412
13 1RYD GLC 0.03332 0.4118 13.6364
14 2VWA PTY 0.01529 0.43112 14.5161
15 3HYW DCQ 0.01575 0.42924 14.5161
16 3W54 RNB 0.02249 0.4002 14.5161
17 2ZWS PLM 0.0004854 0.52619 14.8148
18 4R29 SAM 0.03714 0.40246 14.8148
19 2Q8H TF4 0.01029 0.44622 15.3846
20 3RV5 DXC 0.00001126 0.55937 15.7303
21 2VO4 4NM 0.04827 0.40333 17.284
22 4V3I ASP LEU THR ARG PRO 0.008361 0.45165 17.9487
23 5LE1 6UW 0.04572 0.40498 19.898
24 5V4R MGT 0.02126 0.43854 20.5128
25 3TL1 JRO 0.04853 0.40363 20.9877
26 3KP6 SAL 0.003327 0.48364 21.7949
27 4UCC ZKW 0.008786 0.43954 21.7949
28 1AUA BOG 0.04372 0.40612 21.9388
29 1QXA GLY GLY GLY 0.02967 0.41073 24.1935
30 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01231 0.45145 24.359
31 3NJQ NJQ 0.02573 0.40049 26.9231
32 4RLT FSE 0.02196 0.4106 28.1818
33 2VDY HCY 0.002406 0.47782 30.8642
34 3SQP 3J8 0.006252 0.45711 33.3333
35 4RQL SNE 0.02591 0.4197 35.4839
36 4I9B 1KA 0.02724 0.41674 35.8974
Pocket No.: 2; Query (leader) PDB : 2A06; Ligand: SMA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2a06.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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