Receptor
PDB id Resolution Class Description Source Keywords
5I6D 1.64 Å EC: 2.5.1.113 MYCOBACTERIUM TUBERCULOSIS CYSM IN COMPLEX WITH THE UREA-SCA INHIBITOR 5 [3-(3-(P-TOLYL)UREIDO) BENZOIC ACID] MYCOBACTERIUM TUBERCULOSIS CYSTEINE SYNTHASE MYCOBACTERIUM TUBERCULOSIS 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
PLP A:401;
D:401;
C:401;
B:401;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
247.142 C8 H10 N O6 P Cc1c(...
AU6 A:402;
D:402;
C:402;
B:402;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 8 uM
270.283 C15 H14 N2 O3 Cc1cc...
GOL B:403;
A:403;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
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: AU6; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 AU6 1 1
2 S16 0.698113 0.857143
3 68Q 0.596491 0.789474
4 68W 0.540984 0.909091
Similar Ligands (3D)
Ligand no: 1; Ligand: AU6; Similar ligands found: 120
No: Ligand Similarity coefficient
1 9EG 0.9423
2 L43 0.9346
3 KKH 0.9285
4 F08 0.9208
5 J2W 0.9187
6 ZUF 0.9169
7 245 0.9162
8 2ZT 0.9140
9 7B1 0.9135
10 2X1 0.9120
11 BMU 0.9113
12 JV8 0.9110
13 38D 0.9100
14 AZB 0.9092
15 30Z 0.9087
16 9AW 0.9067
17 55H 0.9038
18 F33 0.9022
19 97Z 0.9017
20 9B2 0.8980
21 1UA 0.8969
22 9PC 0.8947
23 2RB 0.8947
24 7SB 0.8946
25 1VG 0.8945
26 GA6 0.8934
27 E8Z 0.8926
28 18A 0.8925
29 S1C 0.8905
30 1UW 0.8902
31 32F 0.8884
32 2BE 0.8877
33 4B8 0.8865
34 GBJ 0.8850
35 J2Q 0.8849
36 CVF 0.8839
37 W2E 0.8835
38 CIU 0.8831
39 DN8 0.8824
40 3RL 0.8814
41 GP6 0.8804
42 F5N 0.8804
43 AYX 0.8803
44 123 0.8799
45 ENY 0.8796
46 ZTW 0.8795
47 NZO 0.8793
48 F70 0.8791
49 NNF 0.8787
50 BCE 0.8783
51 TFX 0.8780
52 3GG 0.8780
53 PIT 0.8780
54 BDE 0.8780
55 1PB 0.8777
56 XAV 0.8776
57 HAU 0.8773
58 802 0.8771
59 WF4 0.8766
60 FO2 0.8758
61 A1Z 0.8751
62 3K1 0.8749
63 F36 0.8743
64 06R 0.8742
65 BZH 0.8740
66 29F 0.8740
67 MVY 0.8735
68 9M9 0.8734
69 28C 0.8729
70 AT2 0.8724
71 Y0R 0.8722
72 16V 0.8720
73 A46 0.8717
74 056 0.8716
75 IW5 0.8715
76 AI7 0.8712
77 0J6 0.8708
78 6TO 0.8699
79 9C8 0.8697
80 FO5 0.8696
81 4KE 0.8693
82 3BE 0.8692
83 2SN 0.8690
84 1W3 0.8690
85 31F 0.8689
86 7GK 0.8684
87 M16 0.8681
88 2OX 0.8675
89 E98 0.8671
90 72H 0.8670
91 39R 0.8669
92 135 0.8665
93 NNL 0.8658
94 N0E 0.8651
95 IW3 0.8649
96 2TH 0.8645
97 E92 0.8644
98 IYX 0.8641
99 KWK 0.8636
100 IHU 0.8633
101 4ZW 0.8629
102 0U7 0.8624
103 658 0.8623
104 SNP 0.8615
105 83D 0.8615
106 B1N 0.8606
107 KVN 0.8606
108 G2V 0.8595
109 785 0.8592
110 RC4 0.8591
111 SKT 0.8591
112 S38 0.8587
113 M85 0.8579
114 KS2 0.8567
115 JZ8 0.8564
116 2UV 0.8564
117 JQF 0.8548
118 MD7 0.8545
119 K3T 0.8529
120 5XM 0.8526
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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