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 UQ8 0.92 0.941176
4 UQ5 0.92 0.969697
5 UQ7 0.92 0.941176
6 UQ9 0.92 0.941176
7 UQ 0.92 0.941176
8 UQ1 0.653061 0.84375
9 MQ9 0.492537 0.657895
10 MQ7 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: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QJY; 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: 2qjy.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QJY; Ligand: SMA; Similar sites found: 37
This union binding pocket(no: 3) in the query (biounit: 2qjy.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.01017 0.42339 None
2 3KU0 ADE 0.03233 0.40204 2.6738
3 2VDY HCY 0.001392 0.47939 3.74332
4 4NV0 MG7 0.02385 0.41089 4.07523
5 3V1S 0LH 0.02159 0.41623 4.08922
6 2ZWS PLM 0.01419 0.44232 4.46097
7 3K3K A8S 0.009956 0.40027 4.73934
8 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.009443 0.44699 4.81283
9 5V4R MGT 0.01502 0.43582 4.93827
10 5UC9 MYR 0.01994 0.41795 5.30973
11 4V3I ASP LEU THR ARG PRO 0.004901 0.44967 6.22568
12 1SZO CAX 0.03588 0.40233 6.22568
13 4OAS 2SW 0.008542 0.41701 6.25
14 3ZJQ NCA 0.02595 0.41143 6.41711
15 4UCC ZKW 0.03201 0.40704 6.43777
16 2IZ1 ATR 0.02901 0.40893 6.95187
17 3AQT RCO 0.02987 0.4084 7.48663
18 3TL1 JRO 0.03384 0.40284 7.54717
19 3B9Z CO2 0.03202 0.42318 8.55615
20 2QES ADE 0.02228 0.40869 9.57854
21 2CIG 1DG 0.01185 0.40145 10.0629
22 4RPM HXC 0.01985 0.4151 10.1124
23 3BPX SAL 0.03645 0.40505 10.1351
24 5MOB A8S 0.02032 0.40633 10.3448
25 1AUA BOG 0.03072 0.40507 10.6952
26 1XX4 BAM 0.02976 0.40364 11.4943
27 4F4S EFO 0.03312 0.40334 11.8421
28 1MRH FMC 0.02157 0.41319 12.2995
29 3Q8G PEE 0.01825 0.40064 12.8342
30 2VWA PTY 0.02291 0.41769 12.8713
31 2Q8H TF4 0.01242 0.42082 14.1264
32 3V78 ET 0.02078 0.40211 14.4385
33 1L0I PSR 0.01185 0.42833 16.6667
34 3QUG GIX 0.02479 0.40587 17.4603
35 4LWU 20U 0.006528 0.42256 17.6471
36 3RV5 DXC 0.000265 0.49261 17.9775
37 4XCP PLM 0.004043 0.44702 22.3529
Pocket No.: 4; Query (leader) PDB : 2QJY; Ligand: UQ2; Similar sites found: 34
This union binding pocket(no: 4) in the query (biounit: 2qjy.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5B0W 22B 0.03515 0.40908 4.46735
2 3AMN CBI 0.02323 0.40946 4.90566
3 3AMN CBK 0.02323 0.40946 4.90566
4 4HEE 14R 0.01699 0.41252 4.96454
5 3G9E RO7 0.01184 0.43798 5.16605
6 1M13 HYF 0.02296 0.41882 5.20446
7 3FSM 2NC 0.024 0.42173 5.34759
8 5IKH 6BW 0.03528 0.41146 5.34759
9 4BLW AMP 0.04938 0.40526 5.34759
10 5IR4 ZPE 0.03213 0.42199 5.88235
11 4IGH FMN 0.02703 0.43998 6.1828
12 4IGH ORO 0.02703 0.43998 6.1828
13 4IGH 1EA 0.02703 0.43998 6.1828
14 4I8P NAD 0.04916 0.40388 6.41711
15 4DM8 REA 0.01552 0.41737 6.74157
16 3KDU NKS 0.02591 0.43026 6.95187
17 5B4B LP5 0.01855 0.42357 6.95187
18 3ET1 ET1 0.009526 0.42341 6.95187
19 5GIC DLC 0.04163 0.40332 6.95187
20 3OV6 MK0 0.007519 0.44368 8.17844
21 3KFC 61X 0.04671 0.40076 8.69565
22 1YOK P6L 0.04676 0.40651 8.98438
23 1XON PIL 0.0264 0.41497 9.09091
24 5F74 AMP 0.007208 0.41468 9.09091
25 3KRO PPV 0.003266 0.44191 9.12409
26 3KRO IPE 0.01398 0.42472 9.12409
27 3KRO DST 0.01398 0.42472 9.12409
28 4ZOM 4Q3 0.03015 0.41846 9.33333
29 5CSD ACD 0.04514 0.40842 9.43396
30 3W68 VIV 0.02263 0.40808 12.406
31 3Q8G PEE 0.01397 0.45039 12.8342
32 5L2J 6UL 0.03404 0.43334 15.3061
33 3RV5 DXC 0.003224 0.44369 17.9775
34 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.01492 0.43371 21.2121
Pocket No.: 5; Query (leader) PDB : 2QJY; Ligand: SMA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2QJY; Ligand: UQ2; Similar sites found: 7
This union binding pocket(no: 6) in the query (biounit: 2qjy.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QE4 JJ3 0.04802 0.41645 6.41711
2 1HG4 LPP 0.0213 0.41484 8.02139
3 1FM9 9CR 0.01765 0.41005 13.0252
4 4M8E 29V 0.01134 0.42331 13.4199
5 4POJ 2VP 0.01459 0.4192 13.4199
6 4EKQ NPO 0.01661 0.40964 14.4385
7 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.04258 0.4106 15
Pocket No.: 7; Query (leader) PDB : 2QJY; Ligand: UQ2; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2QJY; Ligand: SMA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2QJY; Ligand: SMA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2QJY; Ligand: UQ2; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2QJY; Ligand: UQ2; Similar sites found: 21
This union binding pocket(no: 11) in the query (biounit: 2qjy.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SVK ALF GDP 0.04131 0.40198 2.6738
2 1BH2 GSP 0.04226 0.40025 2.6738
3 1FCH TYR GLN SER LYS LEU 0.02336 0.40378 3.71747
4 3ET3 ET1 0.02677 0.40072 4.81283
5 3FUR Z12 0.01817 0.43637 5.14706
6 4ZKD GDP 0.01655 0.41926 5.16854
7 4DXJ IPE 0.01157 0.43403 5.20446
8 4DXJ 0M9 0.01126 0.43215 5.20446
9 5D59 78M 0.04588 0.41225 5.34759
10 2XTZ GSP 0.02674 0.40688 5.34759
11 2LBD REA 0.01173 0.42566 5.88235
12 1FCZ 156 0.01486 0.41878 5.88235
13 2A5F GTP 0.03036 0.40254 6.85714
14 2E2R 2OH 0.01571 0.43033 7.78689
15 3DOE GTP 0.02455 0.40587 7.87879
16 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.01675 0.41452 9.21053
17 1N20 3AG 0.006065 0.43737 10.1604
18 1RQJ RIS 0.03609 0.4 10.1604
19 1M2Z BOG 0.009201 0.42621 10.5058
20 1OQC FAD 0.03251 0.40097 12
21 5C9J STE 0.02282 0.4043 15.1515
Pocket No.: 12; Query (leader) PDB : 2QJY; Ligand: SMA; Similar sites found: 5
This union binding pocket(no: 12) in the query (biounit: 2qjy.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KP6 SAL 0.005281 0.45373 1.98676
2 1TV5 N8E 0.04617 0.40293 3.34572
3 2HI4 BHF 0.01373 0.40035 3.34572
4 2VE3 REA 0.02283 0.40379 9.66543
5 3ANY 2A3 0.02242 0.41238 14.4385
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