-->
Receptor
PDB id Resolution Class Description Source Keywords
5IW8 2.04 Å EC: 2.5.1.113 MYCOBACTERIUM TUBERCULOSIS CYSM IN COMPLEX WITH THE UREA-SCA INHIBITOR 4 [5-(3-([1,1'-BIPHENYL]-3-YL)UREIDO)-2-HYDROXYBEA CID] MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) MYCOBACTERIUM TUBERCULOSIS CYSTEINE BIOSYNTHESIS SULPHUR METABOLISM INHIBITOR 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
6EC A:401;
B:401;
Valid;
Valid;
none;
none;
Kd = 2.2 uM
348.352 C20 H16 N2 O4 c1ccc...
NA A:402;
Part of Protein;
none;
submit data
22.99 Na [Na+]
PLP B:402;
A:403;
Invalid;
Invalid;
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 (20)
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 4IL5 - ILE C6 H13 N O2 CC[C@H](C)....
16 4JBN - SER PRO SER ILE n/a n/a
17 4JBL Kd = 0.5 mM MET C5 H11 N O2 S CSCC[C@@H]....
18 3BM5 Kd = 1.1 mM CYS C3 H7 N O2 S C([C@@H](C....
19 1D6S Kd = 78 uM MET PLP n/a n/a
20 3VC3 - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6EC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6EC 1 1
2 68W 0.619048 0.820513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5I7A; Ligand: 68Q; Similar sites found with APoc: 94
This union binding pocket(no: 1) in the query (biounit: 5i7a.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 5AHO TLA 1.84049
3 3NYC FAD 1.84049
4 3NYC IAR 1.84049
5 6EK3 OUL 2.26244
6 1L7N ALF 2.36967
7 1MV8 NAD 2.45399
8 3KLL MAL 2.76074
9 1K3T BRZ 2.76074
10 2GMH FAD 2.76074
11 3NJ4 NAD 2.76074
12 2IXB A2G 3.06748
13 2IXB NAD 3.06748
14 1UWK NAD 3.06748
15 1UWK URO 3.06748
16 2RGO FAD 3.06748
17 1V8B NAD 3.06748
18 1L5Y BEF 3.22581
19 3HQP FDP 3.37423
20 4E5N NAD 3.37423
21 3KA2 2NC 3.44828
22 1O0S NAI 3.47107
23 2AHR NAP 3.4749
24 1ELI PYC 3.68098
25 2DBZ NAP 3.68098
26 4Y30 SAH 3.68098
27 4Y30 49L 3.68098
28 1HKU NAD 3.68098
29 6ARJ SAH 3.72493
30 6ARJ BW4 3.72493
31 1RYI GOA 3.98773
32 1RYI FAD 3.98773
33 5AOV NAP 3.98773
34 6BII NAP 3.98773
35 3W5N RAM 3.98773
36 6CUZ FEV 4.29448
37 1G8S MET 4.29448
38 5HSA FAS 4.29448
39 4X60 3XV 4.29448
40 4X60 SFG 4.29448
41 3KB6 NAD 4.60123
42 1GPE FAD 4.60123
43 2YN4 39J 4.66102
44 4IF4 BEF 4.80769
45 5OCM NAP 4.811
46 1WUU GLA 4.90798
47 3OND ADN 4.90798
48 5M67 NAD 4.90798
49 5M67 3D1 4.90798
50 1CF2 NAP 4.90798
51 5M67 ADE 4.90798
52 4J4H NAI 5.01931
53 1M5B BN1 5.21472
54 4KCT FDP 5.21472
55 1BXG NAD 5.52147
56 1C1X NAD 5.52147
57 1BW9 NAD 5.52147
58 1GQ2 NAP 5.52147
59 1GPM AMP 5.82822
60 2OG2 MLI 5.82822
61 1T3Q MCN 5.95238
62 1J0D 5PA 6.13497
63 2FKA BEF 6.20155
64 1EFV AMP 6.66667
65 1EFV FAD 6.66667
66 6F3M NAD 6.74847
67 5Z21 NAI 6.74847
68 6DAM PQQ 7.05521
69 4OOE NDP 7.05521
70 1TE2 PGA 7.66871
71 2W58 ADP 8.28221
72 5FWA J7C 8.28221
73 1CX9 NHP 8.89571
74 1YKF NAP 8.89571
75 2ZJ1 ARJ 9.20245
76 2ZJ1 NAD 9.20245
77 1VM6 NAD 9.21053
78 1N62 MCN 9.63855
79 1KEV NDP 10.4294
80 3L9W AMP 10.4294
81 4D9M 0JO 11.0429
82 1VB3 KPA 13.4969
83 2HXW FLC 15.1899
84 4QYS PLP SEP 16.8712
85 4D9C PMP 18.0982
86 6AMI TRP 18.0982
87 6AM8 PLT 18.4049
88 6AM8 TRP 18.4049
89 1V7C HEY 21.1656
90 3L6R MLI 26.9939
91 3L6C MLI 28.8344
92 3B1J NAD 32
93 5B3A 0JO 39.8773
94 3PC3 P1T 48.773
Pocket No.: 2; Query (leader) PDB : 5I7A; Ligand: 68Q; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 5i7a.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2E1A MSE None
2 5KUT GDP 2.1164
3 3AI3 SOL 2.14724
4 4DE3 DN8 2.28137
5 1DCP HBI 2.88462
6 2RGH FAD 3.06748
7 2BDG PBZ 3.13901
8 5LX6 78P 3.66492
9 5U0L 8YP 3.98773
10 3GDN HBX 4.60123
11 3GDN FAD 4.60123
12 3I7S PYR 4.90798
13 5N53 8NB 5.12821
14 4YJK URA 5.15873
15 3K5I AIR 5.52147
16 1GZ4 ATP 5.82822
17 5MB4 NAG 5.82822
18 4F8L AES 6.2069
19 3TK1 GDP 8.58896
20 4AML GYU 10.5263
21 2UVO NDG 10.5263
22 4YNU LGC 13.4969
23 3I6B KDO 18.8889
Pocket No.: 3; Query (leader) PDB : 5I7A; Ligand: 68Q; Similar sites found with APoc: 22
This union binding pocket(no: 3) in the query (biounit: 5i7a.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5F7J ADE 1.875
2 5E9H MLI 2.14724
3 5HR5 FLC 2.45399
4 3TW1 AHN 2.53165
5 4RF7 ARG 3.06748
6 2P69 PLP 3.26797
7 2D7I UDP 3.68098
8 1RTF BEN 3.96825
9 1VMK GUN 3.97112
10 2W5P CL8 4.02685
11 2BOS GLA GAL GLC 4.41176
12 2BOS GLA GAL GLC NBU 4.41176
13 3ZF8 GDP 4.59016
14 1EXF GLY 4.90798
15 5HZ9 5M8 5.18518
16 2OUA AES 6.38298
17 3QPB URA 7.44681
18 5YEC ATP 7.56302
19 3QH2 3NM 10.4072
20 3L9W GSH 10.4294
21 1VKF CIT 11.7021
22 4XQC 13D 15.3374
Pocket No.: 4; Query (leader) PDB : 5I7A; Ligand: 68Q; Similar sites found with APoc: 12
This union binding pocket(no: 4) in the query (biounit: 5i7a.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1FWV SGA MAG FUC None
2 5ULJ 0WD 1.53374
3 5ZIC BMA Z4Y NAG 2.14724
4 6ACS CIT 2.32558
5 3ITJ CIT 2.45399
6 4QAR ADE 2.48756
7 5BJX NAD 3.06748
8 5HJM HSL 3.68098
9 2AK3 AMP 3.9823
10 6MB9 NMY 4.60123
11 3FJG 3PG 14.3426
12 5TCI MLI 19.0184
APoc FAQ
Feedback