Receptor
PDB id Resolution Class Description Source Keywords
2CIG 1.9 Å EC: 1.5.1.3 DIHYDROFOLATE REDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS INHI THE ACYCLIC 4R ISOMER OF INH-NADP A DERIVATIVE OF THE PRODRI SONIAZID. MYCOBACTERIUM TUBERCULOSIS NADP ISONIAZID REDUCTASE INHIBITOR BISUBSTRATE TUBERCULOXIDOREDUCTASE ONE-CARBON METABOLISM
Ref.: MYCOBACTERIUM TUBERCULOSIS DIHYDROFOLATE REDUCTASE TARGET FOR ISONIAZID NAT.STRUCT.MOL.BIOL. V. 13 408 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1DG A:200;
 Valid;
 none;
 Ki = 1 nM
850.515 C27 H33 N8 O18 P3 c1cnc...
GOL A:201;
A:202;
A:203;
A:204;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:300;
A:301;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CIG 1.9 Å EC: 1.5.1.3 DIHYDROFOLATE REDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS INHI THE ACYCLIC 4R ISOMER OF INH-NADP A DERIVATIVE OF THE PRODRI SONIAZID. MYCOBACTERIUM TUBERCULOSIS NADP ISONIAZID REDUCTASE INHIBITOR BISUBSTRATE TUBERCULOXIDOREDUCTASE ONE-CARBON METABOLISM
Ref.: MYCOBACTERIUM TUBERCULOSIS DIHYDROFOLATE REDUCTASE TARGET FOR ISONIAZID NAT.STRUCT.MOL.BIOL. V. 13 408 2006
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 6NNE Kd = 2.2 uM KUP C13 H16 N4 O2 COc1ccc(cc....
2 6NNH - 1CY C11 H14 Cl N5 CC1(N=C(N=....
3 2CIG Ki = 1 nM 1DG C27 H33 N8 O18 P3 c1cnccc1C(....
4 1DG8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 6NND - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
6 6NNI - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
7 1DG5 Ki = 88 uM TOP C14 H18 N4 O3 COc1cc(cc(....
8 6NNC - LYA C20 H21 N5 O6 c1cc(ccc1C....
9 1DF7 Ki = 11 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
10 5JA3 ic50 = 173 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
11 1DG7 Ki = 187 nM WRB C14 H20 Br N5 O2 CC1(N=C(N=....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4KL9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 4KNE Kd = 1.26 uM 1CY C11 H14 Cl N5 CC1(N=C(N=....
3 4KM2 Kd = 0.82 uM TOP C14 H18 N4 O3 COc1cc(cc(....
4 4KLX - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
5 4KM0 Kd = 0.91 uM CP6 C12 H13 Cl N4 CCc1c(c(nc....
6 6NNE Kd = 2.2 uM KUP C13 H16 N4 O2 COc1ccc(cc....
7 6NNH - 1CY C11 H14 Cl N5 CC1(N=C(N=....
8 2CIG Ki = 1 nM 1DG C27 H33 N8 O18 P3 c1cnccc1C(....
9 1DG8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 6NND - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
11 6NNI - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
12 1DG5 Ki = 88 uM TOP C14 H18 N4 O3 COc1cc(cc(....
13 6NNC - LYA C20 H21 N5 O6 c1cc(ccc1C....
14 1DF7 Ki = 11 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
15 5JA3 ic50 = 173 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
16 1DG7 Ki = 187 nM WRB C14 H20 Br N5 O2 CC1(N=C(N=....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4KL9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 4KNE Kd = 1.26 uM 1CY C11 H14 Cl N5 CC1(N=C(N=....
3 4KM2 Kd = 0.82 uM TOP C14 H18 N4 O3 COc1cc(cc(....
4 4KLX - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
5 4KM0 Kd = 0.91 uM CP6 C12 H13 Cl N4 CCc1c(c(nc....
6 6NNE Kd = 2.2 uM KUP C13 H16 N4 O2 COc1ccc(cc....
7 6NNH - 1CY C11 H14 Cl N5 CC1(N=C(N=....
8 2CIG Ki = 1 nM 1DG C27 H33 N8 O18 P3 c1cnccc1C(....
9 1DG8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 6NND - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
11 6NNI - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
12 1DG5 Ki = 88 uM TOP C14 H18 N4 O3 COc1cc(cc(....
13 6NNC - LYA C20 H21 N5 O6 c1cc(ccc1C....
14 1DF7 Ki = 11 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
15 5JA3 ic50 = 173 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
16 1DG7 Ki = 187 nM WRB C14 H20 Br N5 O2 CC1(N=C(N=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1DG; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 1DG 1 1
2 DG1 1 1
3 NDP 0.68 1
4 EAD 0.664179 0.949367
5 P1H 0.656934 0.925926
6 NPW 0.615385 0.962025
7 0WD 0.589552 1
8 NZQ 0.586466 0.987013
9 A2R 0.584746 0.909091
10 A22 0.579832 0.934211
11 TXP 0.574627 0.924051
12 ATR 0.573913 0.894737
13 NA7 0.560976 0.886076
14 NMN AMP PO4 0.554745 0.948052
15 80F 0.546763 0.914634
16 NAI 0.541353 0.986842
17 NJP 0.536232 0.923077
18 A2P 0.535088 0.881579
19 XNP 0.532374 0.949367
20 ODP 0.52518 0.936709
21 25L 0.511628 0.934211
22 NAP 0.503401 0.922078
23 NAJ PZO 0.5 0.924051
24 AP0 0.489209 0.948718
25 25A 0.488189 0.921053
26 NA0 0.486667 0.910256
27 NAX 0.485507 0.949367
28 TAP 0.48 0.864198
29 NAJ PYZ 0.47651 0.879518
30 2AM 0.473684 0.87013
31 7L1 0.467105 0.763441
32 6V0 0.453901 0.974026
33 A2D 0.453782 0.921053
34 PAP 0.448 0.907895
35 CO7 0.44375 0.791209
36 TXD 0.443662 0.911392
37 ATP 0.443548 0.921053
38 HEJ 0.443548 0.921053
39 TXE 0.440559 0.935897
40 AQP 0.44 0.921053
41 5FA 0.44 0.921053
42 HQG 0.438462 0.909091
43 AGS 0.436508 0.875
44 SAP 0.436508 0.875
45 BA3 0.434426 0.921053
46 9X8 0.432836 0.851852
47 OAD 0.432836 0.897436
48 B4P 0.430894 0.921053
49 ADP 0.430894 0.921053
50 AP5 0.430894 0.921053
51 AR6 0.428571 0.896104
52 ADJ 0.428571 0.879518
53 APR 0.428571 0.896104
54 AN2 0.427419 0.909091
55 PPS 0.426357 0.811765
56 00A 0.425373 0.864198
57 7D4 0.424 0.8375
58 A3P 0.422764 0.894737
59 DQV 0.422535 0.934211
60 PO4 PO4 A A A A PO4 0.422222 0.857143
61 ENP 0.422222 0.85
62 V3L 0.418605 0.896104
63 ANP 0.418605 0.897436
64 4AD 0.41791 0.875
65 ADQ 0.41791 0.897436
66 2A5 0.417323 0.85
67 ZID 0.416667 0.897436
68 3OD 0.416058 0.897436
69 AT4 0.416 0.886076
70 5AL 0.415385 0.884615
71 AD9 0.414062 0.897436
72 UP5 0.413793 0.948052
73 8LQ 0.413534 0.8625
74 OVE 0.413223 0.8375
75 CA0 0.412698 0.897436
76 M33 0.412698 0.884615
77 N01 0.411765 0.884615
78 OMR 0.410959 0.813953
79 OOB 0.410448 0.909091
80 NDO 0.410256 0.897436
81 KG4 0.409449 0.897436
82 ACP 0.409449 0.897436
83 DCA 0.409091 0.788889
84 3AM 0.408333 0.857143
85 ACQ 0.407692 0.897436
86 A1R 0.407407 0.841463
87 A3R 0.407407 0.841463
88 PRX 0.40625 0.82716
89 DND 0.40411 0.910256
90 NXX 0.40411 0.910256
91 0T1 0.403846 0.788889
92 7D3 0.403226 0.8375
93 ADX 0.401575 0.811765
94 ETB 0.4 0.797753
95 FAM 0.4 0.771739
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CIG; Ligand: 1DG; Similar sites found with APoc: 13
This union binding pocket(no: 1) in the query (biounit: 2cig.bio1) has 67 residues
No: Leader PDB Ligand Sequence Similarity
1 3NRR D16 21.3836
2 3NRR NAP 21.3836
3 3NRR NAP 21.3836
4 3NRR D16 21.3836
5 5DXV NAP 37.1795
6 4EIL FOL 44.0252
7 4EIL FOL 44.0252
8 4EIL NDP 44.0252
9 4EIL NDP 44.0252
10 4EIL NDP 44.0252
11 4EIL NDP 44.0252
12 4EIL FOL 44.0252
13 4EIL FOL 44.0252
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