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 1256 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 1068 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 (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 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 2YJ0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
13 2YIZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 4B2H - C3F C16 H17 N5 O4 Cc1cc2c(cc....
15 4B2J - RBF C17 H20 N4 O6 Cc1cc2c(cc....
16 4B2M - RBF C17 H20 N4 O6 Cc1cc2c(cc....
17 4B2K - RBF C17 H20 N4 O6 Cc1cc2c(cc....
18 2V21 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 2UX9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2yj0.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2YJ0; Ligand: 420; 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: 2yj0.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2yj0.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found: 50
This union binding pocket(no: 4) in the query (biounit: 2yj0.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3F81 STT 0.00101 0.51091 None
2 3S9K CIT 0.008419 0.47797 None
3 1UO5 PIH 0.01007 0.47411 None
4 1BTN I3P 0.01969 0.4617 None
5 4F8L GAL 0.01844 0.45862 None
6 1H8G CHT 0.03559 0.44166 None
7 1C1L GAL BGC 0.01207 0.43963 None
8 4M51 BEZ 0.01857 0.43618 None
9 2Q37 3AL 0.01073 0.431 None
10 2V5E SCR 0.04129 0.43038 None
11 1WGC SIA GAL BGC 0.04159 0.4302 None
12 3UEC ALA ARG TPO LYS 0.01913 0.42959 None
13 1RZM E4P 0.0247 0.42398 None
14 3P3N AKG 0.01943 0.42385 None
15 1Y9Q MED 0.022 0.42122 None
16 1XX4 BAM 0.04876 0.41986 None
17 3BY8 MLT 0.03196 0.41833 None
18 1G8S MET 0.02637 0.41739 None
19 3BP1 GUN 0.04833 0.41731 None
20 1NU4 MLA 0.03427 0.41181 None
21 2BOS GLA GAL GLC 0.03433 0.40815 None
22 1SS4 CIT 0.0003944 0.58252 4.34783
23 1SS4 GSH 0.000579 0.55376 4.34783
24 1ULE GLA GAL NAG 0.03042 0.41435 4.34783
25 3TKA CTN 0.00165 0.52689 7.24638
26 4M5P MLA 0.008946 0.46799 7.24638
27 4COQ SAN 0.01742 0.43734 7.24638
28 3QV9 QV7 0.0231 0.41534 7.24638
29 2QCX PF1 0.04267 0.40271 7.24638
30 3QDY CBS 0.0002014 0.52839 8.69565
31 4RJK PYR 0.007011 0.48338 8.69565
32 3QDY A2G GAL 0.004897 0.46626 8.69565
33 3QDT A2G GAL 0.007727 0.45599 8.69565
34 1Z44 NPO 0.03184 0.44455 8.69565
35 1O9U ADZ 0.01533 0.44727 10.1449
36 2ZWS PLM 0.03868 0.41741 10.1449
37 2ZJ5 ADP 0.04384 0.40215 10.1449
38 4E28 9MZ 0.006218 0.44782 13.0435
39 4E28 0MZ 0.01127 0.43 13.0435
40 1GU3 BGC BGC BGC BGC BGC 0.01005 0.42732 14.4928
41 2WGC SIA GAL BGC 0.0294 0.44661 15.942
42 3LTW HLZ 0.02588 0.41778 15.942
43 3E6J DR2 0.01752 0.44772 17.3913
44 1V7R CIT 0.02869 0.43939 17.3913
45 1PEA ACM 0.007066 0.45801 21.7391
46 1T0S BML 0.02147 0.43288 26.087
47 2YCD GTB 0.01568 0.40613 26.087
48 2F2U M77 0.02376 0.40224 26.087
49 1SQ5 PAU 0.02565 0.40877 31.8841
50 2IZ1 ATR 0.03234 0.41305 37.6812
Pocket No.: 5; Query (leader) PDB : 2YJ0; Ligand: FMN; 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: 2yj0.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found: 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 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2YJ0; Ligand: 420; 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: 2yj0.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2YJ0; Ligand: COA; 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: 2yj0.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2YJ0; Ligand: FMN; 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: 2yj0.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2YJ0; Ligand: COA; 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: 2yj0.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found: 46
This union binding pocket(no: 11) in the query (biounit: 2yj0.bio1) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NU4 MLA 0.004466 0.50139 None
2 4F8L GAL 0.004673 0.50021 None
3 1WGC SIA GAL BGC 0.009802 0.47195 None
4 3MAG 3MA 0.01022 0.47092 None
5 1C1L GAL BGC 0.004096 0.46965 None
6 1BTN I3P 0.01928 0.45609 None
7 1XX4 BAM 0.01426 0.45501 None
8 4B1L FRU 0.009028 0.44791 None
9 3F81 STT 0.03427 0.43395 None
10 4M51 BEZ 0.03302 0.42879 None
11 1RZM PEP 0.01412 0.42665 None
12 2OFE NAG 0.02589 0.42357 None
13 2Q1A 2KT 0.02907 0.42107 None
14 2QLX RM4 0.04082 0.41855 None
15 2Y6P CTP 0.01577 0.4159 None
16 2EB5 OXL 0.03701 0.41583 None
17 1Y9Q MED 0.04466 0.41175 None
18 3F8C HT1 0.04289 0.4082 None
19 2Y7P SAL 0.04787 0.40186 None
20 1ECM TSA 0.04303 0.40023 None
21 1H0C AOA 0.04858 0.41462 2.89855
22 1Y75 NAG 0.02583 0.41032 2.89855
23 1SS4 CIT 0.04608 0.45128 4.34783
24 3SHR CMP 0.00593 0.43448 4.34783
25 1ULE GLA GAL NAG 0.03209 0.42946 4.34783
26 2JBH 5GP 0.01679 0.41879 4.34783
27 1U5R ATP 0.01069 0.41177 7.24638
28 3QV9 QV7 0.03621 0.41177 7.24638
29 1KTC NGA 0.046 0.40267 7.24638
30 3QDY CBS 0.03275 0.4235 8.69565
31 4RJK PYR 0.04454 0.42182 8.69565
32 2ZWS PLM 0.02161 0.46041 10.1449
33 1O9U ADZ 0.02903 0.43796 10.1449
34 4JWX 1N4 0.01403 0.42678 10.1449
35 2ZJ5 ADP 0.02705 0.41789 10.1449
36 1GJW MAL 0.01649 0.41505 10.1449
37 1MZV AMP 0.01757 0.41384 10.1449
38 3A1I UNU 0.03397 0.40122 11.5942
39 3E5P PPI 0.001813 0.53058 13.0435
40 1V6A TRE 0.01204 0.43475 13.0435
41 2WGC SIA GAL BGC 0.004563 0.50083 15.942
42 1V7R CIT 0.03602 0.43944 17.3913
43 2QLU ADE 0.03278 0.43407 23.1884
44 1T0S BML 0.02813 0.43252 26.087
45 3DGB MUC 0.02753 0.40167 36.2319
46 2IZ1 ATR 0.01899 0.43026 37.6812
Pocket No.: 12; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found: 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 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 2yj0.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found: 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 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 2yj0.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found: 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 54 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found: 89
This union binding pocket(no: 17) in the query (biounit: 2yj0.bio1) has 55 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BTN I3P 0.005333 0.50469 None
2 1C1L GAL BGC 0.001168 0.50342 None
3 3S9K CIT 0.01597 0.48596 None
4 1WGC SIA GAL BGC 0.01103 0.47431 None
5 2QLX RM4 0.005291 0.46955 None
6 1O68 KIV 0.01113 0.45601 None
7 1XX4 BAM 0.01768 0.45501 None
8 1RZM E4P 0.01073 0.45365 None
9 1H8G CHT 0.03482 0.45282 None
10 3UEC ALA ARG TPO LYS 0.01787 0.44216 None
11 2GNK ATP 0.001868 0.44002 None
12 1Y9Q MED 0.01768 0.43693 None
13 1G8S MET 0.02192 0.43223 None
14 2BOS GLA GAL 0.01203 0.43086 None
15 4M51 BEZ 0.04068 0.42879 None
16 1ECM TSA 0.0153 0.4258 None
17 3I0O ADP 0.01396 0.42344 None
18 1RZM PEP 0.02804 0.41776 None
19 4F4S EFO 0.03118 0.41556 None
20 2WA4 069 0.01773 0.415 None
21 2Y6P CTP 0.02197 0.41464 None
22 4WVH ASP HIS ASP ALA HIS ALA 0.03616 0.40858 None
23 1EYE PMM 0.02595 0.40779 None
24 2CFA FAD 0.007712 0.4066 None
25 1TFZ 869 0.02818 0.40649 None
26 2BOS GLA GAL GLC 0.02551 0.40487 None
27 3DG6 MUC 0.02528 0.40486 None
28 1E4E PHY 0.02337 0.40305 None
29 4K30 NLG 0.04218 0.40189 None
30 1H0C AOA 0.01097 0.45315 2.89855
31 1Q11 TYE 0.007731 0.44419 2.89855
32 3ZGJ RMN 0.01947 0.44224 2.89855
33 1Y75 NAG 0.009726 0.43482 2.89855
34 1SS4 CIT 0.0002517 0.61554 4.34783
35 1ULE GLA GAL NAG 0.005713 0.47472 4.34783
36 1SS4 GSH 0.02117 0.47412 4.34783
37 2Q09 DI6 0.005847 0.44492 4.34783
38 2JBH 5GP 0.009364 0.43557 4.34783
39 3SHR CMP 0.0289 0.42463 4.34783
40 4FE2 AIR 0.04358 0.41487 4.34783
41 2JBM SRT 0.04937 0.41482 4.34783
42 3JQ3 ADP 0.006172 0.43922 5.7971
43 3P7I P7I 0.01415 0.43182 5.7971
44 4QCK ASD 0.03881 0.41103 5.7971
45 1ZZ7 S0H 0.04516 0.40787 5.7971
46 2F57 23D 0.04523 0.40753 5.7971
47 3TKA CTN 0.005217 0.50378 7.24638
48 1CKM GTP 0.004754 0.44903 7.24638
49 3QV9 QV7 0.02903 0.42138 7.24638
50 1U5R ATP 0.01303 0.41354 7.24638
51 3QDY A2G GAL 0.005161 0.47708 8.69565
52 4RJK PYR 0.03008 0.45671 8.69565
53 1Z44 NPO 0.04182 0.44793 8.69565
54 3QDT A2G GAL 0.01892 0.4468 8.69565
55 1Z03 OCH 0.034 0.42843 8.69565
56 3QDY CBS 0.04511 0.42111 8.69565
57 1YRX FMN 0.01307 0.41701 8.69565
58 1EJE FMN 0.01201 0.40838 8.69565
59 2IYG FMN 0.03435 0.40245 8.69565
60 1MZV AMP 0.001838 0.46256 10.1449
61 2ZWS PLM 0.03001 0.45678 10.1449
62 1O9U ADZ 0.02606 0.44557 10.1449
63 1EB9 HBA 0.003682 0.44457 10.1449
64 1GJW GLC 0.03609 0.42621 10.1449
65 4CCO OGA 0.02436 0.42065 10.1449
66 3SIX GDP 0.0221 0.41083 10.1449
67 3MD0 GDP 0.04835 0.4027 11.5942
68 3E5P PPI 0.002223 0.53058 13.0435
69 4E28 0MZ 0.00587 0.45517 13.0435
70 4E28 9MZ 0.0142 0.44171 13.0435
71 4KCT FDP 0.005407 0.43736 13.0435
72 2Z9V PXM 0.02447 0.42056 13.0435
73 1V6A TRE 0.04567 0.41169 13.0435
74 4IXW IXW 0.03646 0.40841 13.0435
75 1ZJ6 G3D 0.0271 0.40696 13.0435
76 1UF5 CDT 0.03341 0.40646 13.0435
77 2WGC SIA GAL BGC 0.005649 0.50083 15.942
78 1V7R CIT 0.0222 0.45664 17.3913
79 2PP3 LGT 0.01062 0.42083 20.2899
80 1PEA ACM 0.03945 0.42952 21.7391
81 3A16 PXO 0.03401 0.4247 21.7391
82 3O2K DST 0.002918 0.46408 23.1884
83 2QLU ADE 0.03907 0.43411 23.1884
84 1T0S BML 0.02786 0.43772 26.087
85 2F2U M77 0.03563 0.4052 26.087
86 2YCD GTB 0.03891 0.40007 26.087
87 1SQ5 PAU 0.006962 0.44634 31.8841
88 3DGB MUC 0.01448 0.41882 36.2319
89 2IZ1 ATR 0.02447 0.42982 37.6812
Pocket No.: 18; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found: 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 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback