Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
644 A:600;
B:600;
Valid;
Valid;
none;
none;
ic50 = 2.2 uM
392.362 C21 H16 N2 O6 c1ccc...
IMD B:601;
Invalid;
none;
submit data
69.085 C3 H5 N2 c1c[n...
DMS A:603;
A:602;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
GOL A:601;
Invalid;
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
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 ic50 = 6.8 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 ic50 = 40 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 ic50 = 2.2 uM 644 C21 H16 N2 O6 c1ccc(c(c1....
20 4GKM ic50 = 29 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 ic50 = 6.8 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 ic50 = 40 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 ic50 = 2.2 uM 644 C21 H16 N2 O6 c1ccc(c(c1....
20 4GKM ic50 = 29 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 ic50 = 6.8 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 ic50 = 40 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 ic50 = 2.2 uM 644 C21 H16 N2 O6 c1ccc(c(c1....
20 4GKM ic50 = 29 uM 683 C15 H13 N O4 Cc1ccc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 644; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 644 1 1
2 17C 0.72973 0.933333
3 ID8 0.56 0.75
4 683 0.54902 0.903226
5 OFL 0.54 0.742857
6 TLF 0.538462 0.685714
7 5E4 0.462963 0.705882
8 CJZ 0.462963 0.702703
9 ZZ8 0.446809 0.705882
10 FLF 0.431034 0.685714
11 JMS 0.431034 0.714286
12 P2C 0.423729 0.658537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M0R; Ligand: 644; Similar sites found: 85
This union binding pocket(no: 1) in the query (biounit: 4m0r.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2MSB NAG BMA MAN MAN MAN MAN MAN 0.01282 0.43295 0.527704
2 5UFS 1TA 0.0176 0.40155 1.20968
3 1GMN IDS SGN IDS SGN IDS 0.02593 0.42943 1.63934
4 3FW3 GLC 0.04847 0.42163 1.8797
5 4AG5 ADP 0.04473 0.41508 2.11082
6 5KQG 6VX 0.04794 0.40392 2.11082
7 3AFH GSU 0.02721 0.40383 2.11082
8 1R55 097 0.02786 0.42029 2.37467
9 5E4R 40E 0.04734 0.40388 2.37467
10 1XKV ATP 0.03612 0.40381 2.37467
11 4U60 SIA GAL NGA 0.0384 0.41809 2.5
12 5M04 GDP 0.04395 0.4095 2.5
13 4RZ3 ADP 0.03077 0.40123 2.71186
14 4PKI ATP 0.02395 0.40078 2.77778
15 2Q1H AS4 0.02662 0.40139 2.8
16 3BF1 PAU 0.03107 0.41046 2.81124
17 2AWN ADP 0.02165 0.43865 2.90237
18 4UCI ADN 0.04288 0.42074 2.90237
19 4LYA ATP 0.03173 0.40998 2.90237
20 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.04438 0.41616 2.92887
21 4WJT NAG 0.02639 0.40448 2.99401
22 4D3S BOG 0.02237 0.42546 3.07167
23 2CJW GDP 0.0258 0.41825 3.125
24 2A3I C0R 0.02144 0.4003 3.16206
25 2PZE ATP 0.04762 0.41817 3.16623
26 3NK7 SAM 0.02273 0.40184 3.16623
27 5TG5 JW8 0.02427 0.42758 3.26531
28 5JOX EDG 0.04557 0.40864 3.43008
29 1LVG ADP 0.0433 0.41366 3.53535
30 1U25 IHS 0.04118 0.41702 3.69393
31 3I6B KDO 0.006107 0.4608 3.88889
32 2EXK XYS XYS 0.02043 0.41637 3.95778
33 4GNI ATP 0.03316 0.40259 3.95778
34 2WGV CIT 0.03798 0.41436 4.03226
35 1I9Z 2IP 0.01329 0.44641 4.03458
36 1H65 GDP 0.01687 0.40507 4.07407
37 3MQG UDP UDP 0.02489 0.4 4.16667
38 5F2T PLM 0.01941 0.40504 4.22164
39 5N1X 8HH 0.002886 0.43812 4.23729
40 5FJJ MAN 0.007282 0.46601 4.48549
41 3PNA CMP 0.04271 0.41018 4.48549
42 4BQS ADP 0.01897 0.42532 4.54545
43 5D1R 56S 0.0339 0.40849 4.60251
44 5C79 PBU 0.03035 0.4248 4.74934
45 4JCA CIT 0.03479 0.41364 4.74934
46 3HY2 ATP 0.03989 0.4118 4.85437
47 1DL2 NAG NAG BMA 0.04473 0.41533 5.01319
48 4R84 CSF 0.03511 0.40136 5.01319
49 5OCA 9QZ 0.01403 0.45651 5.04202
50 4N7C AEF 0.03899 0.41048 5.11364
51 1VC9 ATP 0.03268 0.40932 5.55556
52 1VPD TLA 0.02196 0.4301 5.68562
53 3T0W DIW 0.04567 0.41676 5.69106
54 1FLM FMN 0.01895 0.40842 5.7377
55 1WB4 SXX 0.03064 0.42168 5.80475
56 1KYZ FER 0.04842 0.41185 6.0274
57 3BPX SAL 0.04657 0.41257 6.08108
58 4UY1 TJM 0.0461 0.40152 6.10687
59 2ZPA ACO 0.008103 0.41662 6.33245
60 3EFS BTN 0.02115 0.40615 6.43777
61 2A40 ATP 0.01827 0.40626 6.53846
62 4E3Q PMP 0.04539 0.40519 6.59631
63 5T52 NGA 0.03426 0.41541 6.61157
64 5T52 A2G 0.03449 0.41525 6.61157
65 1J78 OLA 0.02826 0.40842 7.12401
66 2H7C SIA 0.03933 0.41109 7.38786
67 4EIL CB3 0.04898 0.40342 7.38786
68 5MWE TCE 0.03942 0.41594 7.40741
69 4P5E N6P 0.01933 0.40237 7.89474
70 5LTJ ADP 0.02616 0.41433 7.91557
71 5UGW GSH 0.02695 0.40444 8
72 3IA4 MTX 0.008182 0.43638 8.02469
73 1HXD BTN 0.01813 0.40642 8.09969
74 4UCC ZKW 0.04288 0.40661 8.17942
75 4K33 ACP 0.007978 0.42621 8.30769
76 4OIT MAN 0.03917 0.4117 8.84956
77 4MA7 P2Z 0.01286 0.44952 8.97098
78 2OG2 MLI 0.04551 0.41282 9.23483
79 2IDO TMP 0.01913 0.4353 9.63855
80 3GUZ PAF 0.004927 0.46793 9.65909
81 2B6N ALA PRO THR 0.042 0.41234 9.76253
82 1XPJ TLA 0.015 0.44062 11.1111
83 2XYA 7L4 0.04007 0.40111 11.5385
84 1RDL MMA 0.007574 0.44353 13.2743
85 3IX9 MTX 0.03231 0.40957 17.8947
Pocket No.: 2; Query (leader) PDB : 4M0R; Ligand: 644; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback