Receptor
PDB id Resolution Class Description Source Keywords
5E9X 1.94 Å EC: 2.3.3.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTH COMPLEX WITH 2-CHLORO-6H-THIENO[2,3-B]PYRROLE-5-CARBOXYLIC MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) COMPLEX TRANSFERASE
Ref.: MYCOBACTERIUM TUBERCULOSIS MALATE SYNTHASE STRUCTUR FRAGMENTS REVEAL A PORTAL FOR SUBSTRATE/PRODUCT EXC J. BIOL. CHEM. V. 291 27421 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5LA A:804;
Valid;
none;
submit data
201.63 C7 H4 Cl N O2 S c1c2c...
MG A:803;
A:802;
A:801;
Part of Protein;
Invalid;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5E9X 1.94 Å EC: 2.3.3.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTH COMPLEX WITH 2-CHLORO-6H-THIENO[2,3-B]PYRROLE-5-CARBOXYLIC MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) COMPLEX TRANSFERASE
Ref.: MYCOBACTERIUM TUBERCULOSIS MALATE SYNTHASE STRUCTUR FRAGMENTS REVEAL A PORTAL FOR SUBSTRATE/PRODUCT EXC J. BIOL. CHEM. V. 291 27421 2016
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5C9W - 4Z3 C8 H7 Br N2 O2 c1ccc(c(c1....
2 5DRC - 5ER C12 H9 N O4 c1ccc2c(c1....
3 5DX7 - 5H6 C8 H4 Cl N O3 S c1cc(sc1c2....
4 5ECV - 5M2 C13 H11 N O4 Cc1c2cc[nH....
5 5CBB - 4ZF C12 H9 N3 O2 c1ccc2c(c1....
6 5C7V - PYC C5 H4 N O2 c1cc([nH]c....
7 2GQ3 - MLT C4 H6 O5 C([C@H](C(....
8 5E9X - 5LA C7 H4 Cl N O2 S c1c2cc(sc2....
9 5C9U - 4Z1 C8 H6 Cl2 N2 O3 c1cc(c(cc1....
10 5CBI - 4ZC C7 H4 Cl N O c1cc(c(cc1....
11 1N8I - GLV C2 H2 O3 C(=O)C(=O)....
12 5C9R - 4YZ C9 H9 Cl O2 S c1cc(ccc1S....
13 5CBJ - 4ZD C9 H8 O2 S c1ccc(cc1)....
14 5CAH - 4ZA C7 H5 N O2 S c1csc2c1cc....
15 5C9X - 4Z4 C7 H3 Cl2 F O2 c1c(c(cc(c....
16 5CJN - 52F C11 H10 N2 O3 c1ccc2c(c1....
17 5CCZ - 50C C10 H10 F N3 Cc1c(n[nH]....
18 5CEW - 6MW C9 H10 N2 O2 S c1cnccc1[C....
19 5CAK - 4Z9 C11 H11 N O3 c1ccc2c(c1....
20 5CJM - 4WL C7 H5 N O2 S c1csc2c1[n....
21 5T8G - 4Z0 C9 H6 O5 S c1cc(sc1)C....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5C9W - 4Z3 C8 H7 Br N2 O2 c1ccc(c(c1....
2 5DRC - 5ER C12 H9 N O4 c1ccc2c(c1....
3 5DX7 - 5H6 C8 H4 Cl N O3 S c1cc(sc1c2....
4 5ECV - 5M2 C13 H11 N O4 Cc1c2cc[nH....
5 5CBB - 4ZF C12 H9 N3 O2 c1ccc2c(c1....
6 5C7V - PYC C5 H4 N O2 c1cc([nH]c....
7 2GQ3 - MLT C4 H6 O5 C([C@H](C(....
8 5E9X - 5LA C7 H4 Cl N O2 S c1c2cc(sc2....
9 5C9U - 4Z1 C8 H6 Cl2 N2 O3 c1cc(c(cc1....
10 5CBI - 4ZC C7 H4 Cl N O c1cc(c(cc1....
11 1N8I - GLV C2 H2 O3 C(=O)C(=O)....
12 5C9R - 4YZ C9 H9 Cl O2 S c1cc(ccc1S....
13 5CBJ - 4ZD C9 H8 O2 S c1ccc(cc1)....
14 5CAH - 4ZA C7 H5 N O2 S c1csc2c1cc....
15 5C9X - 4Z4 C7 H3 Cl2 F O2 c1c(c(cc(c....
16 5CJN - 52F C11 H10 N2 O3 c1ccc2c(c1....
17 5CCZ - 50C C10 H10 F N3 Cc1c(n[nH]....
18 5CEW - 6MW C9 H10 N2 O2 S c1cnccc1[C....
19 5CAK - 4Z9 C11 H11 N O3 c1ccc2c(c1....
20 5CJM - 4WL C7 H5 N O2 S c1csc2c1[n....
21 5T8G - 4Z0 C9 H6 O5 S c1cc(sc1)C....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5C9W - 4Z3 C8 H7 Br N2 O2 c1ccc(c(c1....
2 5DRC - 5ER C12 H9 N O4 c1ccc2c(c1....
3 5DX7 - 5H6 C8 H4 Cl N O3 S c1cc(sc1c2....
4 5ECV - 5M2 C13 H11 N O4 Cc1c2cc[nH....
5 5CBB - 4ZF C12 H9 N3 O2 c1ccc2c(c1....
6 5C7V - PYC C5 H4 N O2 c1cc([nH]c....
7 2GQ3 - MLT C4 H6 O5 C([C@H](C(....
8 5E9X - 5LA C7 H4 Cl N O2 S c1c2cc(sc2....
9 5C9U - 4Z1 C8 H6 Cl2 N2 O3 c1cc(c(cc1....
10 5CBI - 4ZC C7 H4 Cl N O c1cc(c(cc1....
11 1N8I - GLV C2 H2 O3 C(=O)C(=O)....
12 5C9R - 4YZ C9 H9 Cl O2 S c1cc(ccc1S....
13 5CBJ - 4ZD C9 H8 O2 S c1ccc(cc1)....
14 5CAH - 4ZA C7 H5 N O2 S c1csc2c1cc....
15 5C9X - 4Z4 C7 H3 Cl2 F O2 c1c(c(cc(c....
16 5CJN - 52F C11 H10 N2 O3 c1ccc2c(c1....
17 5CCZ - 50C C10 H10 F N3 Cc1c(n[nH]....
18 5CEW - 6MW C9 H10 N2 O2 S c1cnccc1[C....
19 5CAK - 4Z9 C11 H11 N O3 c1ccc2c(c1....
20 5CJM - 4WL C7 H5 N O2 S c1csc2c1[n....
21 5T8G - 4Z0 C9 H6 O5 S c1cc(sc1)C....
22 1D8C - SOR C6 H14 O6 C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5LA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5LA 1 1
2 4ZA 0.416667 0.852941
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5E9X; Ligand: 5LA; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 5e9x.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5JBE MAL 0.01011 0.46054 1.48448
2 4WOE ADP 0.0173 0.42947 2.51397
3 1SGJ OAA 0.0001889 0.54806 2.8169
4 4GK9 MAN BMA MAN MAN MAN 0.03958 0.40649 3.22581
5 2YJP CYS 0.04742 0.40361 3.43643
6 4L80 OXL 0.00007332 0.54198 4.02299
7 4L80 1VU 0.0001077 0.48825 4.02299
8 4NZ6 DGL 0.04709 0.40321 4.15335
9 1GEG GLC 0.0135 0.43221 4.29688
10 1SW1 PBE 0.04995 0.40373 4.36364
11 3EJW PAV 0.0429 0.40173 4.44444
12 1EX7 5GP 0.04614 0.40381 4.83871
13 4L9Z COA 0.00000001588 0.5807 5.01475
14 4L9Z OXL 0.00000001412 0.57713 5.01475
15 3N7S 3N7 0.01249 0.44353 5.20833
16 3P7G MAN 0.04142 0.41047 5.47945
17 5FUI APY 0.01603 0.44831 6.06061
18 2HK9 SKM 0.03791 0.41184 6.18182
19 5HZX 2GE 0.03692 0.40156 6.81818
20 4Z2S NDG 0.01206 0.43208 7.04225
21 4Z2S NAG 0.01206 0.43208 7.04225
22 4DS0 A2G GAL NAG FUC 0.008743 0.43342 7.97546
23 2QHV OC9 0.01391 0.4276 8.57143
24 3QH2 3NM 0.03514 0.41028 8.59729
25 2QHS OCA 0.01732 0.41852 9.2827
26 2Y9G LBT 0.04969 0.40207 11.3333
27 2Y9G LAT 0.04969 0.40207 11.3333
28 43CA NPO 0.03394 0.41219 30.0885
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