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 (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 = 0.54 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 (2D)
Ligand no: 1; Ligand: 68Q; Similar ligands found: 5
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
5 9EG 0.527273 0.810811
Similar Ligands (3D)
Ligand no: 1; Ligand: 68Q; Similar ligands found: 117
No: Ligand Similarity coefficient
1 2X1 0.9291
2 2ZT 0.9272
3 L43 0.9265
4 BUN 0.9229
5 J2W 0.9213
6 KKH 0.9172
7 18A 0.9145
8 2BC 0.9133
9 9AW 0.9118
10 BMU 0.9113
11 AYX 0.9102
12 ZUF 0.9055
13 55H 0.9043
14 7B1 0.9032
15 F08 0.9028
16 97Z 0.9028
17 245 0.9028
18 JV8 0.9018
19 4KN 0.9014
20 30Z 0.9013
21 XEB 0.9012
22 F33 0.8985
23 DN8 0.8930
24 38D 0.8921
25 9PC 0.8914
26 9B2 0.8899
27 9M9 0.8883
28 E8Z 0.8877
29 GBJ 0.8871
30 2RB 0.8862
31 2BE 0.8862
32 9C8 0.8860
33 9GX 0.8856
34 GA6 0.8854
35 W2E 0.8853
36 0U7 0.8849
37 7SB 0.8842
38 BCE 0.8842
39 PIT 0.8834
40 A1Z 0.8833
41 4KE 0.8831
42 4F7 0.8829
43 M85 0.8820
44 AT2 0.8818
45 J2Q 0.8814
46 7GK 0.8813
47 1UA 0.8808
48 1VG 0.8803
49 8EC 0.8802
50 FDZ 0.8791
51 X0Q 0.8783
52 BDE 0.8780
53 1UW 0.8779
54 IYX 0.8779
55 0UA 0.8772
56 3GG 0.8772
57 3RL 0.8767
58 C17 0.8764
59 1UR 0.8758
60 S1C 0.8749
61 BZD 0.8748
62 6TO 0.8743
63 F70 0.8733
64 1C6 0.8733
65 NNF 0.8725
66 907 0.8725
67 SKT 0.8722
68 9SU 0.8719
69 31F 0.8711
70 0UC 0.8709
71 1UT 0.8688
72 123 0.8684
73 U1T 0.8684
74 3K1 0.8683
75 FO2 0.8683
76 06R 0.8681
77 FYO 0.8680
78 KC8 0.8677
79 N0E 0.8673
80 TUE 0.8672
81 RC4 0.8666
82 0J6 0.8663
83 39R 0.8661
84 GK0 0.8659
85 FO5 0.8659
86 1W3 0.8658
87 IW5 0.8656
88 ENY 0.8653
89 3BE 0.8653
90 2SN 0.8651
91 CIU 0.8650
92 056 0.8642
93 E92 0.8642
94 16V 0.8641
95 OSJ 0.8641
96 F13 0.8635
97 2TH 0.8634
98 J4Z 0.8629
99 576 0.8627
100 29F 0.8626
101 802 0.8623
102 49J 0.8616
103 A46 0.8609
104 8J1 0.8604
105 1V0 0.8604
106 SNP 0.8596
107 NNL 0.8596
108 M16 0.8589
109 P34 0.8588
110 WF4 0.8582
111 9H3 0.8574
112 1PB 0.8573
113 F36 0.8569
114 R3S 0.8557
115 LS1 0.8556
116 B1N 0.8551
117 E98 0.8544
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: 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 Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5I7A; Ligand: 68Q; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5i7a.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5I7A; Ligand: 68Q; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5I7A; Ligand: 68Q; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5i7a.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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