Receptor
PDB id Resolution Class Description Source Keywords
5U3F 1.7 Å EC: 2.6.1.42 STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS ILVE, A BRANCHED-CHA ACID TRANSAMINASE, IN COMPLEX WITH D-CYCLOSERINE DERIVATIVE MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) BRANCHED-CHAIN AMINO ACID TRANSAMINASE AMINO ACID BIOSYNTHEPYRIDOXAL PHOSPHATE INHIBITOR D-CYCLOSERINE TRANSFERASE
Ref.: MECHANISM-BASED INHIBITION OF THE MYCOBACTERIUM TUB BRANCHED-CHAIN AMINOTRANSFERASE BY D- AND L-CYCLOSE ACS CHEM. BIOL. V. 12 1235 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7TS B:400;
A:400;
 Valid;
Valid;
 none;
none;
 submit data
331.219 C11 H14 N3 O7 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5U3F 1.7 Å EC: 2.6.1.42 STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS ILVE, A BRANCHED-CHA ACID TRANSAMINASE, IN COMPLEX WITH D-CYCLOSERINE DERIVATIVE MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) BRANCHED-CHAIN AMINO ACID TRANSAMINASE AMINO ACID BIOSYNTHEPYRIDOXAL PHOSPHATE INHIBITOR D-CYCLOSERINE TRANSFERASE
Ref.: MECHANISM-BASED INHIBITION OF THE MYCOBACTERIUM TUB BRANCHED-CHAIN AMINOTRANSFERASE BY D- AND L-CYCLOSE ACS CHEM. BIOL. V. 12 1235 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3HT5 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
2 5U3F - 7TS C11 H14 N3 O7 P Cc1c(c(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3HT5 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
2 5U3F - 7TS C11 H14 N3 O7 P Cc1c(c(c(c....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5CR5 ic50 = 2 uM EL1 C24 H24 Br N3 O5 S2 CNC(=O)c1c....
2 1KT8 - ILP C14 H23 N2 O7 P CC[C@H](C)....
3 5BWR ic50 = 25 uM 4VT C14 H10 N4 O c1ccc(cc1)....
4 5I5W ic50 = 1 mM 68B C11 H9 N3 O c1ccc(cc1)....
5 5I5S - NVU C9 H7 N O3 c1ccc2c(c1....
6 5BWW ic50 = 0.5 uM 4W6 C16 H19 N5 O2 CCCC1=CC(=....
7 5I5U - 67Y C12 H15 N O2 c1ccc2c(c1....
8 5I5Y ic50 = 1 uM 68D C16 H13 N3 O4 S Cc1c2c(sc1....
9 5I60 ic50 = 0.00000001 M 67W C18 H15 N3 O3 c1ccc(c(c1....
10 5BWX ic50 = 16 nM 4W4 C18 H17 Cl F N5 O CCCCC1=CC(....
11 5I5V ic50 = 63 uM 68A C9 H8 N2 O3 S Cc1c2c(sc1....
12 5BWV ic50 = 79 nM 775 C17 H16 Cl N5 O CCCC1=CC(=....
13 5HNE ic50 = 50 nM EL2 C25 H24 Br N5 O2 S CNC(=O)c1c....
14 5BWU ic50 = 0.63 uM 4VR C15 H16 Br N5 O CCCC1=CC(=....
15 2HDK Kd = 6.1 mM COI C6 H10 O3 CC(C)CC(=O....
16 2A1H Ki = 65.4 mM GBN C9 H17 N O2 C1CCC(CC1)....
17 5I5T - 67X C10 H14 N2 O2 S C[C@@H]1Cc....
18 5I5X ic50 = 0.2 uM 68C C10 H7 N5 O2 S2 Cc1c2c(sc1....
19 2HG8 - MLE C7 H15 N O2 CC(C)C[C@@....
20 1KTA - KIV C5 H8 O3 CC(C)C(=O)....
21 5BWT - 4VS C10 H10 N4 O CCC1=CC(=O....
22 2COI Ki = 3.5 mM GBN C9 H17 N O2 C1CCC(CC1)....
23 2COJ Ki = 1.3 mM GBN C9 H17 N O2 C1CCC(CC1)....
24 2COG - 4MV C6 H12 O2 CC(C)CCC(=....
25 2ABJ ic50 = 0.8 uM CBC C16 H10 Cl F3 N2 O4 S c1ccc(c(c1....
26 3UZO - PLP C8 H10 N O6 P Cc1c(c(c(c....
27 3UYY - PLP C8 H10 N O6 P Cc1c(c(c(c....
28 3HT5 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
29 5U3F - 7TS C11 H14 N3 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7TS; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 7TS 1 1
2 PL8 0.597561 0.810127
3 PMH 0.578947 0.893333
4 7B9 0.564706 0.772152
5 DCS 0.5625 0.933333
6 IN5 0.533333 0.72
7 PLG 0.533333 0.714286
8 P1T 0.532468 0.753247
9 IK2 0.525641 0.753247
10 5PA 0.518987 0.708861
11 PDA 0.512821 0.723684
12 PP3 0.512821 0.723684
13 PDD 0.512821 0.723684
14 PSZ 0.511905 0.734177
15 PXG 0.511628 0.714286
16 RW2 0.511628 0.75641
17 PXP 0.507246 0.671233
18 33P 0.506329 0.688312
19 TLP 0.5 0.746667
20 PMP 0.5 0.702703
21 PLS 0.5 0.736842
22 2BO 0.5 0.746667
23 2BK 0.5 0.746667
24 PDG 0.493976 0.696203
25 PGU 0.493976 0.696203
26 PPD 0.493827 0.714286
27 C6P 0.493827 0.714286
28 GT1 0.492958 0.61039
29 PLA 0.487805 0.679012
30 PY5 0.487805 0.679012
31 7XF 0.47619 0.696203
32 CBA 0.47619 0.810811
33 ILP 0.47619 0.705128
34 0LD 0.474747 0.833333
35 9YM 0.471264 0.74026
36 LPI 0.470588 0.654762
37 LCS 0.470588 0.87013
38 QLP 0.470588 0.725
39 PL2 0.470588 0.619048
40 PMG 0.470588 0.662651
41 HEY 0.465116 0.74359
42 PY6 0.465116 0.662651
43 76U 0.465116 0.666667
44 N5F 0.45977 0.6875
45 ORX 0.45977 0.6875
46 EA5 0.45977 0.691358
47 3LM 0.45977 0.725
48 PE1 0.454545 0.6875
49 AQ3 0.446809 0.721519
50 DN9 0.445652 0.753086
51 0PR 0.444444 0.705128
52 PL4 0.444444 0.6875
53 OJQ 0.435294 0.87013
54 KAM 0.434783 0.666667
55 CKT 0.416667 0.679487
56 1D0 0.402062 0.7125
Similar Ligands (3D)
Ligand no: 1; Ligand: 7TS; Similar ligands found: 21
No: Ligand Similarity coefficient
1 KOU 0.9478
2 L7N 0.9421
3 PLP SER 0.9324
4 0JO 0.9324
5 PLI 0.9318
6 F0G 0.9235
7 SER PLP 0.9230
8 EVM 0.9230
9 PLP 2TL 0.9210
10 PLP CYS 0.9162
11 EPC 0.9148
12 PLP AOA 0.9109
13 PLP 2KZ 0.9088
14 FOO 0.8920
15 AN7 0.8908
16 MPM 0.8831
17 GLY PLP 0.8817
18 FGN 0.8774
19 PLP ALO 0.8727
20 IRG 0.8612
21 Q17 0.8569
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5U3F; Ligand: 7TS; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 5u3f.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6XU3 PLG 19.2073
2 6XU3 PLG 19.2073
3 6XU3 PLP 19.2073
4 3DAA PDD 21.2996
Pocket No.: 2; Query (leader) PDB : 5U3F; Ligand: 7TS; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 5u3f.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6XU3 PLG 19.2073
2 6XU3 PLG 19.2073
3 6XU3 PLP 19.2073
4 3DAA PDD 21.2996
5 3DAA PDD 21.2996
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