Receptor
PDB id Resolution Class Description Source Keywords
2QJY 2.4 Å EC: 1.10.2.2 CRYSTAL STRUCTURE OF RHODOBACTER SPHAEROIDES DOUBLE MUTANT W STIGMATELLIN AND UQ2 RHODOBACTER SPHAEROIDES CYTOCHROME B 8 TM HELIXCES CYTOCHROME C1 1 C-TERM TM HELIX1 N-TERM TM HELIX OXIDOREDUCTASE
Ref.: INHIBITOR-COMPLEXED STRUCTURES OF THE CYTOCHROME BC THE PHOTOSYNTHETIC BACTERIUM RHODOBACTER SPHAEROIDE J.BIOL.CHEM. V. 283 2846 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGL B:1041;
E:1042;
G:1043;
K:1044;
N:1045;
P:1046;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
292.369 C14 H28 O6 CCCCC...
CL I:2004;
R:2005;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
FES C:200;
F:200;
I:200;
L:200;
O:200;
R:200;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
HEM A:501;
A:502;
B:301;
D:501;
D:502;
E:301;
G:501;
G:502;
H:301;
J:501;
J:502;
K:301;
M:501;
M:502;
N:301;
P:501;
P:502;
Q:301;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
LOP A:1021;
D:1022;
G:1023;
J:1024;
M:1025;
P:1026;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
661.89 C35 H68 N O8 P CCCCC...
NA R:2001;
Part of Protein;
none;
submit data
22.99 Na [Na+]
SMA A:1001;
D:1002;
G:1003;
J:1004;
M:1005;
P:1006;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd ~ 0.7 nM
514.65 C30 H42 O7 C/C=C...
SR A:1017;
B:1011;
E:1012;
G:1018;
H:1013;
K:1014;
M:1019;
N:1015;
Q:1016;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
87.62 Sr [Sr+2...
UQ2 A:1101;
D:1102;
G:1103;
J:1104;
M:1105;
P:1106;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
318.407 C19 H26 O4 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QJY 2.4 Å EC: 1.10.2.2 CRYSTAL STRUCTURE OF RHODOBACTER SPHAEROIDES DOUBLE MUTANT W STIGMATELLIN AND UQ2 RHODOBACTER SPHAEROIDES CYTOCHROME B 8 TM HELIXCES CYTOCHROME C1 1 C-TERM TM HELIX1 N-TERM TM HELIX OXIDOREDUCTASE
Ref.: INHIBITOR-COMPLEXED STRUCTURES OF THE CYTOCHROME BC THE PHOTOSYNTHETIC BACTERIUM RHODOBACTER SPHAEROIDE J.BIOL.CHEM. V. 283 2846 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2QJY Kd ~ 0.7 nM SMA C30 H42 O7 C/C=C(C)/C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2QJY Kd ~ 0.7 nM SMA C30 H42 O7 C/C=C(C)/C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2QJY Kd ~ 0.7 nM 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
Ligand no: 2; Ligand: UQ2; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 UQ2 1 1
2 U10 0.92 0.941176
3 UQ7 0.92 0.941176
4 UQ5 0.92 0.969697
5 UQ 0.92 0.941176
6 UQ9 0.92 0.941176
7 UQ8 0.92 0.941176
8 UQ1 0.653061 0.84375
9 MQ7 0.492537 0.657895
10 MQ9 0.492537 0.657895
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QJY; Ligand: UQ2; 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: 2qjy.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QJY; 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: 2) in the query (biounit: 2qjy.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QJY; 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: 3) in the query (biounit: 2qjy.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2QJY; Ligand: UQ2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2qjy.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2QJY; 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: 5) in the query (biounit: 2qjy.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2QJY; Ligand: UQ2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2qjy.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2QJY; Ligand: UQ2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2qjy.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2QJY; 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: 8) in the query (biounit: 2qjy.bio3) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2QJY; 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: 9) in the query (biounit: 2qjy.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2QJY; Ligand: UQ2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 2qjy.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2QJY; Ligand: UQ2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 2qjy.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2QJY; 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: 12) in the query (biounit: 2qjy.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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