Receptor
PDB id Resolution Class Description Source Keywords
2CIG 1.9 Å EC: 1.5.1.3 DIHYDROFOLATE REDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS INHIBITED BY THE ACYCLIC 4R ISOMER OF INH-NADP A D ERIVATIVE OF THE PRODRUG ISONIAZID. MYCOBACTERIUM TUBERCULOSIS NADP ISONIAZID REDUCTASE INHIBITOR BISUBSTRATE TUBERCULOSIS OXIDOREDUCTASE ONE-CARBON METABOLISM
Ref.: MYCOBACTERIUM TUBERCULOSIS DIHYDROFOLATE REDUCTASE IS A 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 INHIBITED BY THE ACYCLIC 4R ISOMER OF INH-NADP A D ERIVATIVE OF THE PRODRUG ISONIAZID. MYCOBACTERIUM TUBERCULOSIS NADP ISONIAZID REDUCTASE INHIBITOR BISUBSTRATE TUBERCULOSIS OXIDOREDUCTASE ONE-CARBON METABOLISM
Ref.: MYCOBACTERIUM TUBERCULOSIS DIHYDROFOLATE REDUCTASE IS A TARGET FOR ISONIAZID NAT.STRUCT.MOL.BIOL. V. 13 408 2006
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 2CIG Ki = 1 nM 1DG C27 H33 N8 O18 P3 c1cnccc1C(....
2 1DG8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 1DG5 Ki = 88 uM TOP C14 H18 N4 O3 COc1cc(cc(....
4 1DF7 Ki = 11 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
5 5JA3 ic50 = 173 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
6 1DG7 Ki = 187 nM WRB C14 H20 Br N5 O2 CC1(N=C(N=....
70% Homology Family (11)
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 2CIG Ki = 1 nM 1DG C27 H33 N8 O18 P3 c1cnccc1C(....
7 1DG8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 1DG5 Ki = 88 uM TOP C14 H18 N4 O3 COc1cc(cc(....
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=....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 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 2CIG Ki = 1 nM 1DG C27 H33 N8 O18 P3 c1cnccc1C(....
7 1DG8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 1DG5 Ki = 88 uM TOP C14 H18 N4 O3 COc1cc(cc(....
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=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1DG; Similar ligands found: 84
No: Ligand ECFP6 Tc MDL keys Tc
1 DG1 1 1
2 1DG 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 NAI 0.541353 0.986842
16 NJP 0.536232 0.923077
17 A2P 0.535088 0.881579
18 XNP 0.532374 0.949367
19 ODP 0.52518 0.936709
20 25L 0.511628 0.934211
21 NAP 0.503401 0.922078
22 NAJ PZO 0.5 0.924051
23 AP0 0.489209 0.948718
24 25A 0.488189 0.921053
25 NA0 0.486667 0.910256
26 NAX 0.485507 0.949367
27 TAP 0.48 0.864198
28 2AM 0.473684 0.87013
29 6V0 0.453901 0.974026
30 A2D 0.453782 0.921053
31 PAP 0.448 0.907895
32 CO7 0.44375 0.791209
33 TXD 0.443662 0.911392
34 ATP 0.443548 0.921053
35 TXE 0.440559 0.935897
36 AQP 0.44 0.921053
37 5FA 0.44 0.921053
38 AGS 0.436508 0.875
39 SAP 0.436508 0.875
40 BA3 0.434426 0.921053
41 OAD 0.432836 0.897436
42 AP5 0.430894 0.921053
43 ADP 0.430894 0.921053
44 B4P 0.430894 0.921053
45 APR 0.428571 0.896104
46 ADJ 0.428571 0.879518
47 AR6 0.428571 0.896104
48 AN2 0.427419 0.909091
49 PPS 0.426357 0.811765
50 00A 0.425373 0.864198
51 7D4 0.424 0.8375
52 A3P 0.422764 0.894737
53 PO4 PO4 A A A A PO4 0.422222 0.857143
54 ENP 0.422222 0.85
55 ANP 0.418605 0.897436
56 V3L 0.418605 0.896104
57 4AD 0.41791 0.875
58 ADQ 0.41791 0.897436
59 2A5 0.417323 0.85
60 ZID 0.416667 0.897436
61 3OD 0.416058 0.897436
62 5AL 0.415385 0.884615
63 AD9 0.414062 0.897436
64 UP5 0.413793 0.948052
65 OVE 0.413223 0.8375
66 CA0 0.412698 0.897436
67 M33 0.412698 0.884615
68 N01 0.411765 0.884615
69 OMR 0.410959 0.813953
70 OOB 0.410448 0.909091
71 NDO 0.410256 0.897436
72 ACP 0.409449 0.897436
73 DCA 0.409091 0.788889
74 3AM 0.408333 0.857143
75 ACQ 0.407692 0.897436
76 A1R 0.407407 0.841463
77 PRX 0.40625 0.82716
78 NXX 0.40411 0.910256
79 DND 0.40411 0.910256
80 0T1 0.403846 0.788889
81 7D3 0.403226 0.8375
82 ADX 0.401575 0.811765
83 FAM 0.4 0.771739
84 ETB 0.4 0.797753
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CIG; Ligand: 1DG; Similar sites found: 56
This union binding pocket(no: 1) in the query (biounit: 2cig.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KO0 TFP 0.02633 0.43062 None
2 3OF1 CMP 0.01592 0.42934 None
3 3NOJ PYR 0.03762 0.42009 1.88679
4 2FKA BEF 0.006629 0.45095 2.32558
5 1NJJ ORX 0.01991 0.40178 2.51572
6 2F2U M77 0.01515 0.43046 3.14465
7 2EG5 SAH 0.03933 0.40192 3.14465
8 4MGA 27L 0.009988 0.44861 3.77358
9 4BQS K2Q 0.009865 0.44465 3.77358
10 4IF4 BEF 0.03558 0.41967 3.77358
11 2OBM ADP 0.04344 0.41867 3.77358
12 1U5R ATP 0.02214 0.40818 3.77358
13 3UUA 0CZ 0.04376 0.40605 3.77358
14 3QP6 HL6 0.03848 0.40241 3.77358
15 3BU1 HSM 0.03184 0.41432 4.05405
16 2HHP FLC 0.007119 0.49984 4.40252
17 3GQT UFO 0.0398 0.40486 4.40252
18 1D8C GLV 0.04586 0.40366 4.40252
19 2Z49 AMG 0.02195 0.42692 5.03145
20 2FFU UDP 0.02639 0.40447 5.03145
21 4UYG 73B 0.04105 0.41545 5.09554
22 3EYK EYK 0.01983 0.43129 5.66038
23 4QAR ADE 0.04169 0.40063 5.66038
24 2J5V PCA 0.02777 0.43616 6.28931
25 4UCC ZKW 0.01976 0.42543 6.28931
26 2WQN ADP 0.03088 0.41059 6.28931
27 1YBH P22 0.04312 0.40639 6.28931
28 1ZDU P3A 0.009393 0.40572 6.28931
29 3BD9 A3P 0.04688 0.40114 6.28931
30 3G2Y GF4 0.04263 0.40574 6.91824
31 2Q0L NAP 0.0341 0.40199 6.91824
32 4LRJ ANP 0.0343 0.40186 6.91824
33 2VOH CIT 0.02859 0.42525 7.00637
34 1T9D P22 0.02917 0.42325 7.54717
35 3CBG SAH 0.02727 0.40378 8.1761
36 1GEG GLC 0.008873 0.44565 8.80503
37 4HA9 NDP 0.0000006442 0.43804 8.80503
38 2NUN ADP 0.03409 0.41553 9.43396
39 1QZZ SAM 0.0302 0.40776 9.43396
40 4OAR 2S0 0.02409 0.40067 9.43396
41 2AWN ADP 0.03142 0.42302 10.0629
42 2X1E X1E 0.0289 0.41595 10.0629
43 2QJY SMA 0.01185 0.40145 10.0629
44 3B6C SDN 0.03924 0.41605 11.9497
45 2QV7 ADP 0.02275 0.41072 13.2075
46 3GCM 5GP 0.01971 0.42794 14.6341
47 5FJJ MAN 0.02316 0.42845 15.0943
48 2IYF UDP 0.01826 0.43023 18.239
49 1GXU 2HP 0.04447 0.41814 18.6813
50 2D7I UDP 0.02887 0.41211 19.4969
51 3NRR NAP 0.000000000000003553 0.78634 21.3836
52 3NRR D16 0.000000000000001554 0.75872 21.3836
53 3ITJ CIT 0.01723 0.44318 21.3836
54 5DXV NAP 0.00000000007348 0.52146 37.1795
55 4EIL FOL 0.0000000002346 0.81375 44.0252
56 4EIL NDP 0.000000000006591 0.77438 44.0252
Feedback