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Receptor
PDB id Resolution Class Description Source Keywords
2YIZ 1.7 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS DODECIN MYCOBACTERIUM TUBERCULOSIS FLAVOPROTEIN FLAVIN BINDING PROTEIN PROTEIN-ENGINEERING PSTORAGE PROTEIN
Ref.: CHEMICAL ENGINEERING OF MYCOBACTERIUM TUBERCULOSIS HYBRIDS. CHEM.COMMUN.(CAMB.) V. 47 11071 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:1073;
C:1072;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
COA A:1069;
B:1069;
C:1069;
D:1069;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
FMN A:1070;
B:1070;
C:1070;
D:1070;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
GOL A:1071;
A:1072;
A:1073;
B:1071;
B:1072;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TRS C:1071;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YJ0 2.4 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF CHEMICALLY ENGINEERED MYCOBACTERIUM TUBERCULOSIS DODECIN MYCOBACTERIUM TUBERCULOSIS FLAVOPROTEIN FLAVIN BINDING PROTEIN PROTEIN-ENGINEERING PSTORAGE PROTEIN DODECIN HYBRID
Ref.: CHEMICAL ENGINEERING OF MYCOBACTERIUM TUBERCULOSIS HYBRIDS. CHEM.COMMUN.(CAMB.) V. 47 11071 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 2YJ0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2YIZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 2YJ0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2YIZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2V21 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2UX9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 2CC7 Kd = 9.88 nM LUM C12 H10 N4 O2 Cc1cc2c(cc....
2 2CCB Kd = 35.76 nM RBF C17 H20 N4 O6 Cc1cc2c(cc....
3 2CCC Kd = 17.57 nM LFN C13 H12 N4 O2 Cc1cc2c(cc....
4 2VX9 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
5 2CIE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 1MOG - RBF C17 H20 N4 O6 Cc1cc2c(cc....
7 2VKG - CF4 C17 H19 N5 O4 Cc1cc2c(cc....
8 2CJC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 2CC6 Kd = 9.88 nM LUM C12 H10 N4 O2 Cc1cc2c(cc....
10 2CC8 Kd = 35.76 nM RBF C17 H20 N4 O6 Cc1cc2c(cc....
11 2VKF - CF2 C25 H26 N10 O7 Cc1cc2c(cc....
12 2YIZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 4B2H - C3F C16 H17 N5 O4 Cc1cc2c(cc....
14 4B2J - RBF C17 H20 N4 O6 Cc1cc2c(cc....
15 4B2M - RBF C17 H20 N4 O6 Cc1cc2c(cc....
16 4B2K - RBF C17 H20 N4 O6 Cc1cc2c(cc....
17 2V21 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 2UX9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 2yj0.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4NFE BEN None
2 3BP1 GUN None
3 2ZWS PLM 10.1449
4 5XQL C2E 18.8406
Pocket No.: 2; Query (leader) PDB : 2YJ0; Ligand: COA; 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: 2yj0.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: 73
This union binding pocket(no: 3) in the query (biounit: 2yj0.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 1SDW IYT None
2 2QL9 CIT None
3 4L4J NAG NAG BMA MAN NAG None
4 2ET1 GLV None
5 5NLD LBT None
6 5C8W PCG None
7 1KW6 BPY None
8 2BOS GLA GAL None
9 1USF NAP None
10 1VDN ACE ALA ALA PRO ALA MCM None
11 1DMY AZM None
12 4MPO AMP None
13 4KU7 PCG None
14 4OFG PCG None
15 3SAO DBH None
16 2BOS GLA GAL GLC None
17 2VQ5 HBA None
18 1DZK PRZ None
19 4D52 GIV None
20 3PNA CMP None
21 5LVP ATP None
22 5JAX 6J7 None
23 4LRJ ANP None
24 1QY1 PRZ None
25 3I7V ATP None
26 3SAO NKN None
27 3THR C2F None
28 2C49 ADN None
29 2ZMF CMP None
30 3ZGJ RMN 2.89855
31 3HPY MCT 2.89855
32 3ZJX BOG 2.89855
33 4YVN EBS 2.89855
34 3CBC DBS 2.89855
35 5GLT BGC GAL NAG GAL 4.34783
36 4QDC ASD 4.34783
37 5FXD H7Y 4.34783
38 3SHR CMP 4.34783
39 1SR9 KIV 4.34783
40 3U6W KIV 4.34783
41 4I9A NCN 4.34783
42 4FE2 AIR 4.34783
43 2JBM SRT 4.34783
44 2P7Q GG6 5.7971
45 6FE1 V14 5.7971
46 4COQ SAN 7.24638
47 1YKD CMP 7.24638
48 4RF7 ARG 8.69565
49 1Z03 OCH 8.69565
50 3I4X DST 8.69565
51 2AGC DAO 8.69565
52 4X5S AZM 10.1449
53 4G7A AZM 10.1449
54 4YGF AZM 10.1449
55 2R5V HHH 10.1449
56 4EE7 PIS 10.1449
57 5CJF 520 10.1449
58 3FW3 ETS 13.0435
59 1U6R ADP 13.0435
60 3WXL ADP 13.0435
61 5JSP DQY 14.4928
62 4RD0 GDP 14.4928
63 5O9W AKG 14.4928
64 4D1J DGJ 15.942
65 4WOE ADP 15.942
66 1OGX EQU 15.942
67 2WQN ADP 20.2899
68 5X7Q GLC GLC GLC GLC GLC 21.7391
69 5X7Q GLC GLC GLC GLC 21.7391
70 5ZA2 NXL 21.7391
71 4M1U A2G MBG 23.1884
72 2QLU ADE 23.1884
73 5W1E PHB 28.9855
Pocket No.: 4; Query (leader) PDB : 2YJ0; Ligand: 420; 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: 2yj0.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 2yj0.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2QLU ADE 23.1884
Pocket No.: 6; Query (leader) PDB : 2YJ0; Ligand: FMN; 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: 2yj0.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found with APoc: 6
This union binding pocket(no: 7) in the query (biounit: 2yj0.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 1USF NAP None
2 4WGF HX2 None
3 1OYJ GSH None
4 2BOS GLA GAL GLC None
5 2TOH HBI 8.69565
6 3BGD PM6 13.0435
Pocket No.: 8; Query (leader) PDB : 2YJ0; Ligand: COA; 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: 2yj0.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: 5
This union binding pocket(no: 9) in the query (biounit: 2yj0.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1USF NAP None
2 2BOS GLA GAL GLC None
3 2PK4 ACA None
4 2BOS GLA GAL None
5 2VL1 GLY GLY 15.942
Pocket No.: 10; Query (leader) PDB : 2YJ0; Ligand: FMN; 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: 2yj0.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2YJ0; Ligand: COA; 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: 2yj0.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2YJ0; Ligand: COA; 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: 2yj0.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: 22
This union binding pocket(no: 13) in the query (biounit: 2yj0.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZXE PGZ None
2 3WUC GLC GAL None
3 6FA4 D1W None
4 6GNO XDI None
5 3ZO7 K6H None
6 3OYW TDG None
7 1CEB AMH None
8 3WG3 A2G GAL NAG FUC None
9 5IGL BMF 3.87097
10 3NV3 GAL NAG MAN 5.7971
11 5ABX MGP 5.7971
12 4FFG 0U8 7.24638
13 1OFL NGK GCD 7.24638
14 5TZO 7V7 10.1449
15 5T7I LAT NAG GAL 13.0435
16 4YLZ LAT NAG GAL 14.4928
17 2VFT SOR 15.942
18 5H9P TD2 15.942
19 4WVW SLT 17.3913
20 5X7Q ACR 21.7391
21 3A16 PXO 21.7391
22 5KJW 53C 21.7391
Pocket No.: 14; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 2yj0.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found with APoc: 3
This union binding pocket(no: 15) in the query (biounit: 2yj0.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL None
2 3CV2 COA None
3 6GR0 F8W 2.89855
Pocket No.: 16; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 2yj0.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: 2
This union binding pocket(no: 17) in the query (biounit: 2yj0.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2P7Q GG6 5.7971
2 5J3Z 6FQ 8.69565
Pocket No.: 18; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 2yj0.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 19; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found with APoc: 3
This union binding pocket(no: 19) in the query (biounit: 2yj0.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3KP6 SAL None
2 2V9M CIT None
3 1N8V BDD 7.24638
Pocket No.: 20; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 20) in the query (biounit: 2yj0.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 21; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 21) in the query (biounit: 2yj0.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 22; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 22) in the query (biounit: 2yj0.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 23; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: 9
This union binding pocket(no: 23) in the query (biounit: 2yj0.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3HAV ATP None
2 5T9C G3P None
3 1I06 TZL None
4 3I8T LBT None
5 3OCP CMP 4.34783
6 1SU2 ATP 8.69565
7 3A76 SPD 10.1449
8 1C3X 8IG 14.4928
9 5O5Y GLC 40.5797
Pocket No.: 24; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 24) in the query (biounit: 2yj0.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 25; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 25) in the query (biounit: 2yj0.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 26; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 26) in the query (biounit: 2yj0.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 27; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 27) in the query (biounit: 2yj0.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 28; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 28) in the query (biounit: 2yj0.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 29; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: 33
This union binding pocket(no: 29) in the query (biounit: 2yj0.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 4D4U FUC NDG GAL FUC None
2 4YEE 4CQ None
3 3MPB FRU None
4 2PTM CMP None
5 5EFC GTP None
6 4H6B 10X None
7 2HRL SIA GAL SIA BGC NGA CEQ None
8 2D6M LBT None
9 2DIO EOD None
10 4FE2 ASP 4.34783
11 2OVW CBI 5.7971
12 5M60 BGC 5.7971
13 3EQO LGC 5.7971
14 3JQ3 ADP 5.7971
15 4QCK ASD 5.7971
16 1RVX SIA GAL NAG 5.7971
17 3JU6 ANP 7.24638
18 2DDQ HRB 7.24638
19 3B99 U51 7.24638
20 1YRO UDP 8.69565
21 2XZ9 PYR 8.69565
22 6G7N DAL 10.1449
23 5DG2 GAL GLC 10.1449
24 2AXR ABL 10.1449
25 2GRU EXO 10.1449
26 2YKL NLD 11.5942
27 1VRP ADP 13.0435
28 6FOF LAT 15.942
29 5VZ0 ADP 15.942
30 3W6X HZP 17.3913
31 4LIT AKG 18.8406
32 4H69 10Y 28.9855
33 4Y0X ADP 30.4348
Pocket No.: 30; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 30) in the query (biounit: 2yj0.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 31; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 31) in the query (biounit: 2yj0.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 32; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 32) in the query (biounit: 2yj0.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 33; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: 13
This union binding pocket(no: 33) in the query (biounit: 2yj0.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
1 1O68 KIV None
2 1M3U KPL None
3 1TW4 CHD None
4 1NYW DAU None
5 1TFZ 869 None
6 6BU0 IHP None
7 2F57 23D 5.7971
8 4QDF 30Q 8.69565
9 2I6A 5I5 8.69565
10 2W92 NGT 13.0435
11 1OJK GLC BGC 17.3913
12 1OJJ GLC GAL 17.3913
13 3O2K DST 23.1884
Pocket No.: 34; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 34) in the query (biounit: 2yj0.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 35; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found with APoc: 1
This union binding pocket(no: 35) in the query (biounit: 2yj0.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 4F8L AES None
Pocket No.: 36; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 36) in the query (biounit: 2yj0.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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