Receptor
PDB id Resolution Class Description Source Keywords
4GKM 1.67 Å EC: 2.4.2.18 BIANTHRANILATE-LIKE ANALOGUE BOUND IN THE OUTER SITE OF ANTH PHOSPHORIBOSYLTRANSFERASE (ANPRT; TRPD) MYCOBACTERIUM TUBERCULOSIS MAGNESIUM BINDING PHOSPHORIBOSYLPYROPHOSPHATE PRPP INHIBICOMPLEX BI-ANTHRANILATE-LIKE ANALOGUE TB STRUCTURAL GENOMCONSORTIUM 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
683 A:404;
B:404;
Valid;
Valid;
none;
none;
Ki = 6.8 uM
271.268 C15 H13 N O4 Cc1cc...
GOL B:408;
B:405;
A:406;
A:405;
B:406;
B:407;
A:407;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PRP A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
390.07 C5 H13 O14 P3 C([C@...
DMS A:408;
B:409;
B:410;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
MG B:403;
A:403;
B:402;
A:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
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: 683; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 683 1 1
2 17C 0.651163 0.965517
3 644 0.54902 0.903226
4 ID8 0.517857 0.833333
5 TLF 0.5 0.757576
6 OFL 0.473684 0.764706
7 BNY 0.467742 0.674419
8 EHO 0.462963 0.827586
9 CJZ 0.457627 0.722222
10 P2C 0.444444 0.675
11 EHR 0.442623 0.8
12 5E4 0.433333 0.727273
13 JMS 0.428571 0.787879
14 EHU 0.42029 0.722222
15 ZZ8 0.415094 0.78125
16 EH6 0.409091 0.735294
17 FLF 0.40625 0.705882
Ligand no: 2; Ligand: PRP; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 PRP 1 1
2 RI2 0.695652 0.975
3 PPC 0.615385 0.930233
4 G16 0.588235 0.883721
5 A6P 0.5 0.880952
6 M6D 0.5 0.880952
7 BG6 0.5 0.880952
8 BGP 0.5 0.880952
9 HSX 0.5 0.975
10 M6P 0.5 0.880952
11 G6P 0.5 0.880952
12 AHG 0.5 0.904762
13 RP5 0.5 0.975
14 ABF 0.5 0.975
15 GRF 0.45098 0.745098
16 FDQ 0.425926 0.883721
17 RF5 0.415094 0.863636
18 50A 0.415094 0.863636
19 R1P 0.411765 0.951219
20 GLP 0.410714 0.74
21 4R1 0.410714 0.74
Similar Ligands (3D)
Ligand no: 1; Ligand: 683; Similar ligands found: 93
No: Ligand Similarity coefficient
1 8P3 0.9197
2 EZN 0.9142
3 6J3 0.9127
4 64I 0.9090
5 4E5 0.9077
6 636 0.9058
7 27M 0.9053
8 BGC OXZ 0.9033
9 EAJ 0.9010
10 WOE 0.8997
11 145 0.8994
12 TCC 0.8990
13 LUR 0.8973
14 9MR 0.8966
15 43U 0.8959
16 43F 0.8936
17 ELH 0.8926
18 Z2T 0.8910
19 AJD 0.8908
20 BGC BGC 0.8903
21 QLH 0.8894
22 2GD 0.8893
23 6EN 0.8892
24 BMA BGC 0.8891
25 Z15 0.8879
26 Z57 0.8864
27 BMA GAL 0.8861
28 BGC GAL 0.8852
29 AUV 0.8847
30 GPK 0.8837
31 M0Y 0.8823
32 ZT2 0.8822
33 GLC GAL 0.8822
34 E44 0.8819
35 38B 0.8819
36 BBY 0.8816
37 NFG 0.8815
38 AYS 0.8807
39 43S 0.8799
40 TCW 0.8788
41 IFM BGC 0.8784
42 Z16 0.8784
43 XZ8 0.8783
44 WL3 0.8777
45 AFX 0.8765
46 SER DNF 0.8764
47 AKD 0.8763
48 SHG BGC 0.8763
49 DKZ 0.8761
50 E3Y 0.8754
51 GPU 0.8753
52 GLO BGC 0.8744
53 42M 0.8740
54 RVN 0.8738
55 DK4 0.8735
56 GLC GLC 0.8717
57 FUC GAL 0.8714
58 6GR 0.8711
59 7M9 0.8710
60 SA0 0.8708
61 DIF 0.8707
62 IQQ 0.8698
63 4GU 0.8696
64 IMB 0.8687
65 NE1 0.8677
66 AZZ 0.8674
67 DBQ 0.8673
68 A4G 0.8659
69 2GE 0.8650
70 CJB 0.8649
71 B2T 0.8644
72 IFM BMA 0.8638
73 GLC BGC 0.8637
74 DKX 0.8635
75 FHI 0.8632
76 DNF SER 0.8629
77 36Z 0.8625
78 Q4G 0.8614
79 581 0.8610
80 L5D 0.8609
81 XYP XDN 0.8599
82 SNB 0.8597
83 SGP 0.8571
84 1FL 0.8567
85 THM 0.8564
86 6QT 0.8562
87 ARJ 0.8546
88 NOC 0.8546
89 MEX 0.8537
90 8UY 0.8535
91 1ER 0.8518
92 FC3 0.8508
93 5UD 0.8507
Ligand no: 2; Ligand: PRP; Similar ligands found: 8
No: Ligand Similarity coefficient
1 PCP 0.9849
2 1RB 0.8784
3 7RP 0.8765
4 7RA 0.8712
5 AAM 0.8705
6 P2P 0.8678
7 RMB 0.8657
8 RBZ 0.8635
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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