Receptor
PDB id Resolution Class Description Source Keywords
5I7A 2.08 Å EC: 2.5.1.113 MYCOBACTERIUM TUBERCULOSIS CYSM IN COMPLEX WITH THE UREA-SCA INHIBITOR 1 [3-(3-(3,4-DICHLOROPHENYL)UREIDO)BENZOIC ACID] MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS CYSTEINE BIOSYNTHESIS SULPHUR METABOLISM INHIBITOR TRANSFERASE LYASE
Ref.: INHIBITORS OF THE CYSTEINE SYNTHASE CYSM WITH ANTIB POTENCY AGAINST DORMANT MYCOBACTERIUM TUBERCULOSIS. J.MED.CHEM. V. 59 6848 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
68Q C:401;
B:401;
D:401;
A:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 0.32 uM
325.147 C14 H10 Cl2 N2 O3 c1cc(...
PLP A:402;
C:402;
D:402;
B:402;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5I7A 2.08 Å EC: 2.5.1.113 MYCOBACTERIUM TUBERCULOSIS CYSM IN COMPLEX WITH THE UREA-SCA INHIBITOR 1 [3-(3-(3,4-DICHLOROPHENYL)UREIDO)BENZOIC ACID] MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS CYSTEINE BIOSYNTHESIS SULPHUR METABOLISM INHIBITOR TRANSFERASE LYASE
Ref.: INHIBITORS OF THE CYSTEINE SYNTHASE CYSM WITH ANTIB POTENCY AGAINST DORMANT MYCOBACTERIUM TUBERCULOSIS. J.MED.CHEM. V. 59 6848 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5I7A Kd = 0.32 uM 68Q C14 H10 Cl2 N2 O3 c1cc(cc(c1....
2 5I7R Kd = 1.7 uM 68W C20 H16 N2 O3 c1ccc(cc1)....
3 5I7O Kd = 3.4 uM S16 C14 H11 Cl N2 O3 c1cc(cc(c1....
4 5I6D Kd = 8 uM AU6 C15 H14 N2 O3 Cc1ccc(cc1....
5 5IW8 Kd = 2.2 uM 6EC C20 H16 N2 O4 c1ccc(cc1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5I7A Kd = 0.32 uM 68Q C14 H10 Cl2 N2 O3 c1cc(cc(c1....
2 5I7R Kd = 1.7 uM 68W C20 H16 N2 O3 c1ccc(cc1)....
3 5I7O Kd = 3.4 uM S16 C14 H11 Cl N2 O3 c1cc(cc(c1....
4 5I6D Kd = 8 uM AU6 C15 H14 N2 O3 Cc1ccc(cc1....
5 5IW8 Kd = 2.2 uM 6EC C20 H16 N2 O4 c1ccc(cc1)....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1Y7L Ki = 130 nM GLY ILE ASP ASP GLY MET ASN LEU ASN ILE n/a n/a
2 3IQG Kd = 24.9 uM MET ASN TRP ASN ILE n/a n/a
3 3IQH Kd = 25.8 uM MET ASN TYR ASP ILE n/a n/a
4 3IQI Kd = 38.7 uM MET ASN GLU ASN ILE n/a n/a
5 4LMB Kd = 186 uM CYS CYS n/a n/a
6 5I7A Kd = 0.32 uM 68Q C14 H10 Cl2 N2 O3 c1cc(cc(c1....
7 5I7R Kd = 1.7 uM 68W C20 H16 N2 O3 c1ccc(cc1)....
8 5I7O Kd = 3.4 uM S16 C14 H11 Cl N2 O3 c1cc(cc(c1....
9 5I6D Kd = 8 uM AU6 C15 H14 N2 O3 Cc1ccc(cc1....
10 5IW8 Kd = 2.2 uM 6EC C20 H16 N2 O4 c1ccc(cc1)....
11 3X44 - PUS C12 H17 N4 O9 P Cc1c(c(c(c....
12 2Q3D - PDA C11 H17 N2 O7 P Cc1c(c(c(c....
13 2Q3C Ki = 5 uM ASP PHE SER ILE n/a n/a
14 3ZEI ic50 = 0.103 uM AWH C20 H16 N2 O6 S CN1C(=O)/C....
15 5D85 - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
16 4IL5 - ILE C6 H13 N O2 CC[C@H](C)....
17 4JBN - SER PRO SER ILE n/a n/a
18 4JBL Kd = 0.5 mM MET C5 H11 N O2 S CSCC[C@@H]....
19 3BM5 Kd = 1.1 mM CYS C3 H7 N O2 S C([C@@H](C....
20 1D6S Kd = 78 uM MET PLP n/a n/a
21 3VC3 - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 68Q; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 68Q 1 1
2 S16 0.654545 0.918919
3 AU6 0.596491 0.789474
4 68W 0.532258 0.815789
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5I7A; Ligand: 68Q; 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: 5i7a.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5I7A; Ligand: 68Q; Similar sites found: 18
This union binding pocket(no: 2) in the query (biounit: 5i7a.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1L7N ALF 0.02256 0.40245 2.36967
2 3HQP FDP 0.005524 0.42623 3.37423
3 1ELI PYC 0.006151 0.42425 3.68098
4 5U0L 8YP 0.009485 0.41357 3.98773
5 3GDN HBX 0.03036 0.40288 4.60123
6 3GDN FAD 0.02446 0.40036 4.60123
7 1C1X NAD 0.01044 0.40078 5.52147
8 1GPM AMP 0.01818 0.4087 5.82822
9 2FKA BEF 0.02045 0.41256 6.20155
10 1TE2 PGA 0.01632 0.41595 7.66871
11 4D9M 0JO 0.00008782 0.46342 11.0429
12 1VB3 KPA 0.0003102 0.40699 13.4969
13 4YNU LGC 0.02929 0.40146 13.4969
14 2PHN GDP 0.008066 0.4012 14.1104
15 4D9C PMP 0.007808 0.40337 18.0982
16 1V7C HEY 0.00001616 0.52555 21.1656
17 5B3A 0JO 0.000000079 0.58094 39.8773
18 3PC3 P1T 0.000001624 0.54071 48.773
Pocket No.: 3; Query (leader) PDB : 5I7A; Ligand: 68Q; 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: 5i7a.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5I7A; Ligand: 68Q; Similar sites found: 7
This union binding pocket(no: 4) in the query (biounit: 5i7a.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FWV SGA MAG FUC 0.01953 0.41645 None
2 5F7J ADE 0.01288 0.42191 1.875
3 5HJM HSL 0.03556 0.41153 3.68098
4 3I5C C2E 0.02478 0.40864 3.8835
5 2BOS GLA GAL GLC NBU 0.0326 0.40556 4.41176
6 2YN4 39J 0.02411 0.40887 4.66102
7 1KEV NDP 0.008888 0.40669 10.4294
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