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(...
View in 3D viewer
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
Ligand no: 1; Ligand: 7TS; Similar ligands found: 51
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 PDD 0.512821 0.723684
13 PP3 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 PLS 0.5 0.736842
21 PMP 0.5 0.702703
22 2BO 0.5 0.746667
23 2BK 0.5 0.746667
24 PGU 0.493976 0.696203
25 PDG 0.493976 0.696203
26 C6P 0.493827 0.714286
27 PPD 0.493827 0.714286
28 GT1 0.492958 0.61039
29 PLA 0.487805 0.679012
30 PY5 0.487805 0.679012
31 ILP 0.47619 0.705128
32 7XF 0.47619 0.696203
33 CBA 0.47619 0.810811
34 0LD 0.474747 0.833333
35 9YM 0.471264 0.74026
36 PMG 0.470588 0.662651
37 LCS 0.470588 0.87013
38 QLP 0.470588 0.725
39 PL2 0.470588 0.619048
40 PY6 0.465116 0.662651
41 76U 0.465116 0.666667
42 HEY 0.465116 0.74359
43 3LM 0.45977 0.725
44 ORX 0.45977 0.6875
45 EA5 0.45977 0.691358
46 N5F 0.45977 0.6875
47 PE1 0.454545 0.6875
48 AQ3 0.446809 0.721519
49 PL4 0.444444 0.6875
50 KAM 0.434783 0.666667
51 1D0 0.402062 0.7125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5U3F; Ligand: 7TS; Similar sites found: 44
This union binding pocket(no: 1) in the query (biounit: 5u3f.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3LGS SAH 0.006583 0.42 1.49813
2 1NW4 IMH 0.0007192 0.46063 1.81159
3 5L2R MLA 0.02959 0.40787 1.90217
4 1VHW ADN 0.002808 0.44238 1.97628
5 4YJK URA 0.007236 0.43083 1.98413
6 4JUI EGR 0.01712 0.41291 2.17391
7 5IFK HPA 0.004044 0.44915 2.24359
8 5FJJ MAN 0.006923 0.4411 2.44565
9 4FMS BDP 0.006761 0.43322 2.71739
10 2G50 PYR 0.02811 0.40392 2.98913
11 2RCU BUJ 0.0282 0.4018 2.98913
12 1I0B PEL 0.02116 0.41091 3.01205
13 1FEC FAD 0.02388 0.40146 3.26087
14 1G2O IMH 0.01158 0.40091 3.35821
15 1ODJ GMP 0.009377 0.40877 3.40426
16 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.02284 0.4125 3.53261
17 2P4S DIH 0.01027 0.41078 3.53261
18 2HK9 ATR 0.01587 0.4056 3.63636
19 2POC UD1 0.00519 0.43408 3.80435
20 5MX4 HPA 0.001121 0.48033 3.86266
21 3WWX DIA 0.03259 0.40174 4.01146
22 3EB9 FLC 0.01236 0.40693 4.13534
23 2B99 RDL 0.008278 0.41525 4.48718
24 4PPF FLC 0.04849 0.40292 4.85714
25 1J6W MET 0.01022 0.43051 5.14286
26 4TXJ THM 0.01105 0.4007 5.40541
27 5B19 TLA 0.01905 0.40573 5.60345
28 3KYG 5GP 5GP 0.005844 0.41444 5.72687
29 5F6U 5VK 0.01405 0.41132 5.73248
30 4IF4 BEF 0.03418 0.40305 5.76923
31 3PA8 621 0.01387 0.41715 6.29921
32 4OSP 2V4 0.02115 0.40766 6.46388
33 5TVA COA 0.01176 0.40061 6.66667
34 5E5U MLI 0.03616 0.40108 6.81818
35 3EUF BAU 0.003517 0.4286 7.31707
36 5KOD IAC 0.03081 0.41292 7.33696
37 1ZOS MTM 0.008096 0.40799 7.82609
38 3HQP OXL 0.02681 0.40049 7.88043
39 2ZQO NGA 0.02115 0.40916 12.3077
40 5K3W PLP 0.000000002445 0.70391 14.0575
41 2BOS GLA GAL GLC NBU 0.0112 0.42602 16.1765
42 2BOS GLA GAL GLC 0.02493 0.4096 16.1765
43 5FUI APY 0.006287 0.40835 16.6667
44 3DAA PDD 0.0000000003042 0.70427 21.2996
Pocket No.: 2; Query (leader) PDB : 5U3F; Ligand: 7TS; 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: 5u3f.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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