Receptor
PDB id Resolution Class Description Source Keywords
4IJ1 1.79 Å EC: 2.4.2.18 BIANTHRANILATE-LIKE ANALOGUE BOUND TO ANTHRANILATE PHOSPHORIBOSYLTRANSFERASE (ANPRT; TRPD) IN ABSENCE OF SUBST MYCOBACTERIUM TUBERCULOSIS INHIBITOR COMPLEX BI-ANTHRANILATE ANALOGUE TB STRUCTURAL GCONSORTIUM TBSGC PHOSPHORIBOSYLTRANSFERASE TRANSFERASE- TRANSFERASE INHIBITOR COMPLEX
Ref.: REPURPOSING THE CHEMICAL SCAFFOLD OF THE ANTI-ARTHR LOBENZARIT TO TARGET TRYPTOPHAN BIOSYNTHESIS IN MYCOBACTERIUM TUBERCULOSIS. CHEMBIOCHEM V. 15 852 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:404;
A:402;
B:403;
B:402;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
17C A:401;
B:401;
 Valid;
Valid;
 none;
none;
 Ki = 4 uM
257.241 C14 H11 N O4 c1ccc...
IMD A:404;
A:403;
 Invalid;
Invalid;
 none;
none;
 submit data
69.085 C3 H5 N2 c1c[n...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M0R 1.96 Å EC: 2.4.2.18 TRIANTHRANILATE-LIKE ANALOGUE BOUND TO ANTHRANILATE PHOSPHORIBOSYLTRANSFERASE (ANPRT; TRPD). MYCOBACTERIUM TUBERCULOSIS MAGNESIUM BINDING PHOSPHORIBOSYLPYROPHOSPHATE PRPP INHIBICOMPLEX TRI-ANTHRANILATE ANALOGUE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC PHOSPHORIBOSYLTRANSFERASE TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: REPURPOSING THE CHEMICAL SCAFFOLD OF THE ANTI-ARTHR LOBENZARIT TO TARGET TRYPTOPHAN BIOSYNTHESIS IN MYCOBACTERIUM TUBERCULOSIS. CHEMBIOCHEM V. 15 852 2014
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4OWN - PRP C5 H13 O14 P3 C([C@@H]1[....
2 4X5C - PRP C5 H13 O14 P3 C([C@@H]1[....
3 4X58 - MLT C4 H6 O5 C([C@H](C(....
4 4OWV Ki = 45 uM BE2 C7 H7 N O2 c1ccc(c(c1....
5 4X5D - BE2 C7 H7 N O2 c1ccc(c(c1....
6 4N8Q Ki = 380 uM FA0 C7 H6 F N O2 c1cc(c(cc1....
7 4OWS - 4M0 C8 H9 N O2 Cc1ccc(c(c....
8 4X59 - PRP C5 H13 O14 P3 C([C@@H]1[....
9 4N5V - FA0 C7 H6 F N O2 c1cc(c(cc1....
10 4GIU Ki = 4.7 uM 636 C16 H15 N O4 Cc1ccc(c(c....
11 4OWM - PRP C5 H13 O14 P3 C([C@@H]1[....
12 4OWU - PRP C5 H13 O14 P3 C([C@@H]1[....
13 4OWO - PRP C5 H13 O14 P3 C([C@@H]1[....
14 4X5E Ki = 89 uM BE2 C7 H7 N O2 c1ccc(c(c1....
15 4IJ1 Ki = 4 uM 17C C14 H11 N O4 c1ccc(c(c1....
16 4N93 - PRP C5 H13 O14 P3 C([C@@H]1[....
17 4OWQ - PRP C5 H13 O14 P3 C([C@@H]1[....
18 4X5B - PRP C5 H13 O14 P3 C([C@@H]1[....
19 4M0R Ki = 6.2 uM 644 C21 H16 N2 O6 c1ccc(c(c1....
20 4GKM Ki = 6.8 uM 683 C15 H13 N O4 Cc1ccc(c(c....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4OWN - PRP C5 H13 O14 P3 C([C@@H]1[....
2 4X5C - PRP C5 H13 O14 P3 C([C@@H]1[....
3 4X58 - MLT C4 H6 O5 C([C@H](C(....
4 4OWV Ki = 45 uM BE2 C7 H7 N O2 c1ccc(c(c1....
5 4X5D - BE2 C7 H7 N O2 c1ccc(c(c1....
6 4N8Q Ki = 380 uM FA0 C7 H6 F N O2 c1cc(c(cc1....
7 4OWS - 4M0 C8 H9 N O2 Cc1ccc(c(c....
8 4X59 - PRP C5 H13 O14 P3 C([C@@H]1[....
9 4N5V - FA0 C7 H6 F N O2 c1cc(c(cc1....
10 4GIU Ki = 4.7 uM 636 C16 H15 N O4 Cc1ccc(c(c....
11 4OWM - PRP C5 H13 O14 P3 C([C@@H]1[....
12 4OWU - PRP C5 H13 O14 P3 C([C@@H]1[....
13 4OWO - PRP C5 H13 O14 P3 C([C@@H]1[....
14 4X5E Ki = 89 uM BE2 C7 H7 N O2 c1ccc(c(c1....
15 4IJ1 Ki = 4 uM 17C C14 H11 N O4 c1ccc(c(c1....
16 4N93 - PRP C5 H13 O14 P3 C([C@@H]1[....
17 4OWQ - PRP C5 H13 O14 P3 C([C@@H]1[....
18 4X5B - PRP C5 H13 O14 P3 C([C@@H]1[....
19 4M0R Ki = 6.2 uM 644 C21 H16 N2 O6 c1ccc(c(c1....
20 4GKM Ki = 6.8 uM 683 C15 H13 N O4 Cc1ccc(c(c....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4OWN - PRP C5 H13 O14 P3 C([C@@H]1[....
2 4X5C - PRP C5 H13 O14 P3 C([C@@H]1[....
3 4X58 - MLT C4 H6 O5 C([C@H](C(....
4 4OWV Ki = 45 uM BE2 C7 H7 N O2 c1ccc(c(c1....
5 4X5D - BE2 C7 H7 N O2 c1ccc(c(c1....
6 4N8Q Ki = 380 uM FA0 C7 H6 F N O2 c1cc(c(cc1....
7 4OWS - 4M0 C8 H9 N O2 Cc1ccc(c(c....
8 4X59 - PRP C5 H13 O14 P3 C([C@@H]1[....
9 4N5V - FA0 C7 H6 F N O2 c1cc(c(cc1....
10 4GIU Ki = 4.7 uM 636 C16 H15 N O4 Cc1ccc(c(c....
11 4OWM - PRP C5 H13 O14 P3 C([C@@H]1[....
12 4OWU - PRP C5 H13 O14 P3 C([C@@H]1[....
13 4OWO - PRP C5 H13 O14 P3 C([C@@H]1[....
14 4X5E Ki = 89 uM BE2 C7 H7 N O2 c1ccc(c(c1....
15 4IJ1 Ki = 4 uM 17C C14 H11 N O4 c1ccc(c(c1....
16 4N93 - PRP C5 H13 O14 P3 C([C@@H]1[....
17 4OWQ - PRP C5 H13 O14 P3 C([C@@H]1[....
18 4X5B - PRP C5 H13 O14 P3 C([C@@H]1[....
19 4M0R Ki = 6.2 uM 644 C21 H16 N2 O6 c1ccc(c(c1....
20 4GKM Ki = 6.8 uM 683 C15 H13 N O4 Cc1ccc(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 17C; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 17C 1 1
2 644 0.72973 0.933333
3 683 0.651163 0.965517
4 OFL 0.642857 0.787879
5 EHO 0.641026 0.857143
6 ID8 0.627907 0.8
7 TLF 0.6 0.727273
8 EHR 0.586957 0.827586
9 BNY 0.55102 0.651163
10 5E4 0.543478 0.75
11 CJZ 0.543478 0.742857
12 ZZ8 0.538462 0.75
13 EH6 0.529412 0.757576
14 P2C 0.52 0.692308
15 FLF 0.5 0.727273
16 JMS 0.5 0.757576
17 EHU 0.482143 0.694444
18 3B4 0.446809 0.638889
19 FUZ 0.42 0.615385
20 BE2 0.416667 0.758621
21 M7O 0.403846 0.634146
Similar Ligands (3D)
Ligand no: 1; Ligand: 17C; Similar ligands found: 108
No: Ligand Similarity coefficient
1 6J3 0.9396
2 WOE 0.9258
3 43S 0.9227
4 64I 0.9222
5 636 0.9217
6 43U 0.9208
7 145 0.9127
8 EZN 0.9087
9 8P3 0.9087
10 6EN 0.9086
11 EAJ 0.9081
12 XZ8 0.9014
13 Z16 0.8998
14 2GD 0.8984
15 A4G 0.8980
16 ELH 0.8965
17 W29 0.8956
18 4E5 0.8953
19 SA0 0.8925
20 DIF 0.8925
21 581 0.8896
22 Z2T 0.8896
23 DBQ 0.8868
24 NOS 0.8854
25 HO4 0.8849
26 Z15 0.8847
27 Q2R 0.8844
28 B2T 0.8842
29 4GU 0.8837
30 Z57 0.8831
31 BGC OXZ 0.8825
32 9MR 0.8821
33 6GR 0.8817
34 IMB 0.8808
35 IFM BMA 0.8795
36 TCC 0.8792
37 27M 0.8790
38 6PB 0.8789
39 ADN 0.8786
40 ACE TRP 0.8770
41 IMQ 0.8768
42 5I5 0.8757
43 BGC BGC 0.8752
44 RPP 0.8752
45 LUR 0.8751
46 AUV 0.8749
47 THM 0.8746
48 WVV 0.8745
49 PUR 0.8737
50 AFX 0.8735
51 SOV 0.8732
52 AJD 0.8724
53 38B 0.8723
54 FMB 0.8718
55 X11 0.8711
56 IFM BGC 0.8710
57 5UD 0.8709
58 TBN 0.8705
59 BBY 0.8703
60 RVN 0.8695
61 AYS 0.8693
62 ZT2 0.8688
63 URI 0.8683
64 5ID 0.8683
65 C0H 0.8678
66 H70 0.8676
67 SNI 0.8673
68 FUC GAL 0.8671
69 SLY 0.8669
70 CTN 0.8662
71 BGC GAL 0.8659
72 GLC GAL 0.8645
73 AKD 0.8645
74 B23 0.8640
75 PBQ 0.8638
76 774 0.8638
77 ZT4 0.8637
78 A3Q 0.8634
79 XIF XYP 0.8633
80 XYP XIF 0.8633
81 3RP 0.8629
82 9DI 0.8620
83 6J9 0.8615
84 G30 0.8613
85 CMU 0.8610
86 F01 0.8607
87 NE1 0.8602
88 MG7 0.8601
89 QZ8 0.8591
90 2LX 0.8589
91 36Z 0.8587
92 1DA 0.8582
93 5FD 0.8575
94 Y3J 0.8572
95 BXZ 0.8567
96 5N5 0.8566
97 1ER 0.8560
98 KCH 0.8558
99 GLC BGC 0.8556
100 FC3 0.8555
101 UJ6 0.8554
102 RVC 0.8554
103 GLC GLC 0.8553
104 DBS 0.8538
105 25O 0.8538
106 FHI 0.8536
107 IMH 0.8522
108 TAL 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M0R; Ligand: 644; 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: 4m0r.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4M0R; Ligand: 644; 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: 4m0r.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
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