Receptor
PDB id Resolution Class Description Source Keywords
6B5K 1.6 Å EC: 2.7.7.24 MYCOBACTERIUM TUBERCULOSIS RMLA IN COMPLEX WITH MG/DTTP MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) NUCLEOTIDYLTRANSFERASE TRANSFERASE SUBSTRATE SUGAR-MODIFY
Ref.: THE STRUCTURE OF GLUCOSE-1-PHOSPHATE THYMIDYLYLTRAN FROM MYCOBACTERIUM TUBERCULOSIS REVEALS THE LOCATIO ESSENTIAL MAGNESIUM ION IN THE RMLA-TYPE ENZYMES. PROTEIN SCI. V. 27 441 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TTP MG A:301;
Invalid;
none;
submit data
478.136 n/a [P+](...
MG TTP B:301;
Invalid;
none;
submit data
n/a n/a
EDO A:305;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
TYD B:304;
A:304;
Valid;
Valid;
none;
none;
submit data
402.188 C10 H16 N2 O11 P2 CC1=C...
MG B:302;
A:302;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6B5K 1.6 Å EC: 2.7.7.24 MYCOBACTERIUM TUBERCULOSIS RMLA IN COMPLEX WITH MG/DTTP MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) NUCLEOTIDYLTRANSFERASE TRANSFERASE SUBSTRATE SUGAR-MODIFY
Ref.: THE STRUCTURE OF GLUCOSE-1-PHOSPHATE THYMIDYLYLTRAN FROM MYCOBACTERIUM TUBERCULOSIS REVEALS THE LOCATIO ESSENTIAL MAGNESIUM ION IN THE RMLA-TYPE ENZYMES. PROTEIN SCI. V. 27 441 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 6B5E - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
2 6B5K - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4ASJ Kd = 0.028 uM N6A C18 H18 N4 O4 S CN(C1=C(N(....
2 1G1L - DAU C16 H26 N2 O16 P2 CC1=CN(C(=....
3 4B42 - 942 C16 H20 N4 O3 CCCCN1C(=C....
4 4B4G ic50 = 0.175 uM KKT C16 H22 N4 O4 S CCCCS(=O)(....
5 4B4B - GJB C12 H12 N2 O3 c1ccc(cc1)....
6 4B4M ic50 = 0.205 uM JWT C18 H17 F N4 O4 S CN(C1=C(N(....
7 3ZLK ic50 = 1.32 uM Y46 C17 H16 N4 O4 S c1ccc(cc1)....
8 4B2W - BZ0 C18 H16 N4 O3 c1ccc(cc1)....
9 1G0R - THM C10 H14 N2 O5 CC1=CN(C(=....
10 4ARW Kd = 0.074 uM HNR C15 H20 N4 O4 S CCCCN1C(=C....
11 3ZLL Kd = 0.395 uM 4WF C11 H11 N3 O3 c1ccc(cc1)....
12 4B5B ic50 = 0.387 uM BBE C19 H20 N4 O4 S Cc1cccc(c1....
13 4ASY - N5Y C19 H18 N4 O3 CN(C1=C(N(....
14 1FXO - TMP C10 H15 N2 O8 P CC1=CN(C(=....
15 4B3U ic50 = 4.7 uM NWL C13 H16 N4 O2 CCNC1=C(N(....
16 4B2X - NIQ C13 H22 N4 O2 CCCCN1C(=C....
17 1IIM - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
18 1IIN - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
19 1MP3 - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
20 1MP4 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
21 3PKQ - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
22 6B5E - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
23 6B5K - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
24 1LVW - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4ASJ Kd = 0.028 uM N6A C18 H18 N4 O4 S CN(C1=C(N(....
2 1G1L - DAU C16 H26 N2 O16 P2 CC1=CN(C(=....
3 4B42 - 942 C16 H20 N4 O3 CCCCN1C(=C....
4 4B4G ic50 = 0.175 uM KKT C16 H22 N4 O4 S CCCCS(=O)(....
5 4B4B - GJB C12 H12 N2 O3 c1ccc(cc1)....
6 4B4M ic50 = 0.205 uM JWT C18 H17 F N4 O4 S CN(C1=C(N(....
7 3ZLK ic50 = 1.32 uM Y46 C17 H16 N4 O4 S c1ccc(cc1)....
8 4B2W - BZ0 C18 H16 N4 O3 c1ccc(cc1)....
9 1G0R - THM C10 H14 N2 O5 CC1=CN(C(=....
10 4ARW Kd = 0.074 uM HNR C15 H20 N4 O4 S CCCCN1C(=C....
11 3ZLL Kd = 0.395 uM 4WF C11 H11 N3 O3 c1ccc(cc1)....
12 4B5B ic50 = 0.387 uM BBE C19 H20 N4 O4 S Cc1cccc(c1....
13 4ASY - N5Y C19 H18 N4 O3 CN(C1=C(N(....
14 1FXO - TMP C10 H15 N2 O8 P CC1=CN(C(=....
15 4B3U ic50 = 4.7 uM NWL C13 H16 N4 O2 CCNC1=C(N(....
16 4B2X - NIQ C13 H22 N4 O2 CCCCN1C(=C....
17 1IIM - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
18 1IIN - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
19 1MP3 - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
20 1MP4 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
21 3PKQ - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
22 6B5E - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
23 6B5K - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
24 1LVW - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TYD; Similar ligands found: 90
No: Ligand ECFP6 Tc MDL keys Tc
1 TYD 1 1
2 TTP 0.884058 1
3 TMP 0.80597 0.985714
4 TLO 0.716049 0.945205
5 TTP MG 0.701299 0.943662
6 DAU 0.694118 0.932432
7 9RC 0.686747 0.829268
8 18T 0.682353 0.932432
9 TDX 0.682353 0.945205
10 1JB 0.682353 0.932432
11 TRH 0.682353 0.932432
12 3R2 0.682353 0.92
13 ATY 0.670886 0.945205
14 T3Q 0.666667 0.907895
15 3YN 0.666667 0.932432
16 T3F 0.666667 0.907895
17 DWN 0.666667 0.907895
18 TBD 0.662338 0.958904
19 0N2 0.659091 0.896104
20 T46 0.659091 0.932432
21 AZD 0.654321 0.907895
22 0FX 0.651685 0.907895
23 MMF 0.651685 0.907895
24 LLT 0.641791 0.873239
25 THM 0.641791 0.873239
26 QDM 0.637363 0.896104
27 JHZ 0.630435 0.884615
28 AKM 0.630435 0.886076
29 FNF 0.630435 0.92
30 1YF 0.630435 0.92
31 4TG 0.623656 0.92
32 DT DT DT 0.616279 0.917808
33 DUD 0.61039 0.957143
34 0DN 0.6 0.833333
35 UFP 0.6 0.905405
36 DT DT DT DT DT 0.582418 0.945205
37 FUH 0.58 0.907895
38 QUH 0.58 0.907895
39 T5A 0.572816 0.841463
40 5HU 0.571429 0.971831
41 BRU 0.571429 0.905405
42 DT DT PST 0.569892 0.87013
43 5IU 0.564103 0.905405
44 FDM 0.564103 0.918919
45 NYM 0.564103 0.958333
46 T3P 0.56 0.943662
47 THP 0.556962 0.971429
48 DUT 0.542169 0.957143
49 D3T 0.542169 0.971831
50 ATM 0.542169 0.894737
51 TXS 0.538462 0.789474
52 YYY 0.536585 0.891892
53 T3S 0.525 0.789474
54 BVP 0.52381 0.944444
55 ABT 0.521739 0.884615
56 D4D 0.506024 0.928571
57 TQP 0.504274 0.864198
58 7SG 0.504274 0.864198
59 TPE 0.5 0.894737
60 DT ME6 DT 0.5 0.87013
61 T4K 0.5 0.853659
62 2DT 0.5 0.957747
63 T5K 0.5 0.853659
64 4TA 0.486486 0.807229
65 DCP 0.477273 0.891892
66 8DD 0.473118 0.8125
67 UMP 0.469136 0.942857
68 DU 0.469136 0.942857
69 AZZ 0.469136 0.779221
70 8GD 0.467391 0.829268
71 F6G 0.455556 0.855263
72 WMJ 0.452632 0.761905
73 DUP 0.449438 0.930556
74 D4T 0.449438 0.928571
75 6U4 0.447917 0.848101
76 ADS THS THS THS 0.444444 0.758621
77 DDN 0.439024 0.942857
78 3DT 0.428571 0.835616
79 UC5 0.425287 0.943662
80 ID2 0.423077 0.8
81 DT MA7 DT 0.420635 0.797619
82 8DG 0.418367 0.829268
83 DUN 0.41573 0.930556
84 5GW 0.410526 0.878378
85 DC 0.406977 0.878378
86 DCM 0.406977 0.878378
87 DT DC 0.405405 0.833333
88 D4M 0.4 0.914286
89 74W 0.4 0.732558
90 74X 0.4 0.732558
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6B5K; Ligand: TYD; 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: 6b5k.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6B5K; Ligand: TYD; 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: 6b5k.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6B5K; Ligand: TYD; 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: 6b5k.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6B5K; Ligand: TYD; 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: 6b5k.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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