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Receptor
PDB id Resolution Class Description Source Keywords
1W6F 2.1 Å EC: 2.3.1.5 ARYLAMINE N-ACETYLTRANSFERASE FROM MYCOBACTERIUM SMEGMATIS WITH THE ANTI-TUBERCULAR DRUG ISONIAZID BOUND IN THE A CTIVE SITE. MYCOBACTERIUM SMEGMATIS NAT TUBERCULOSIS ACETYLTRANSFERASE TRANSFERASE
Ref.: BINDING OF THE ANTI-TUBERCULAR DRUG ISONIAZID TO THE ARYLAMINE N-ACETYLTRANSFERASE PROTEIN FROM MYCOBACTERIUM SMEGMATIS PROTEIN SCI. V. 14 775 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ISZ A:1276;
B:1276;
C:1276;
D:1276;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
135.123 C6 H5 N3 O [H]/N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W6F 2.1 Å EC: 2.3.1.5 ARYLAMINE N-ACETYLTRANSFERASE FROM MYCOBACTERIUM SMEGMATIS WITH THE ANTI-TUBERCULAR DRUG ISONIAZID BOUND IN THE A CTIVE SITE. MYCOBACTERIUM SMEGMATIS NAT TUBERCULOSIS ACETYLTRANSFERASE TRANSFERASE
Ref.: BINDING OF THE ANTI-TUBERCULAR DRUG ISONIAZID TO THE ARYLAMINE N-ACETYLTRANSFERASE PROTEIN FROM MYCOBACTERIUM SMEGMATIS PROTEIN SCI. V. 14 775 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1W6F - ISZ C6 H5 N3 O [H]/N=N/C(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3LTW - HLZ C8 H8 N4 c1ccc2c(c1....
2 1W6F - ISZ C6 H5 N3 O [H]/N=N/C(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4NV7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3LTW - HLZ C8 H8 N4 c1ccc2c(c1....
3 1W6F - ISZ C6 H5 N3 O [H]/N=N/C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ISZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ISZ 1 1
2 NIZ 0.405405 0.851852
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W6F; Ligand: ISZ; Similar sites found with APoc: 83
This union binding pocket(no: 1) in the query (biounit: 1w6f.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4INB 1F6 1.36986
2 3GD4 FAD 2.15827
3 2DPM SAM 2.15827
4 1QSR ACO 2.46914
5 4D86 ADP 2.51799
6 5F33 PGH 2.51799
7 5THZ SAH 2.51799
8 2C29 NAP 2.51799
9 6CI9 NAP 2.7027
10 6DUB SAH 2.7027
11 6CI9 F3V 2.7027
12 5AAV GW5 2.77778
13 3EWP APR 2.82486
14 2VVM FAD 2.8777
15 2VVL FAD 2.8777
16 5FMD NYT 2.8777
17 3FYS PLM 2.8777
18 5TED SKM 3.09735
19 4WOP CTP 3.11111
20 4HSU FAD 3.23741
21 4GUS FAD 3.23741
22 3OTH TYD 3.23741
23 1DL5 SAH 3.23741
24 2F5T MAL 3.43348
25 3JUQ AJD 3.78378
26 3JUQ AKD 3.78378
27 2FV5 541 3.83142
28 1W0H AMP 3.92157
29 4Z24 FAD 3.95683
30 4IV9 FAD 3.95683
31 3ABA FLI 3.95683
32 1QZZ SAM 3.95683
33 5E4R NAP 3.95683
34 1JXZ BCA 4.08922
35 4XGU ADP 4.31655
36 3CH6 311 4.31655
37 3CH6 NAP 4.31655
38 3NKS FAD 4.31655
39 6F7L FAD 4.31655
40 4M7V RAR 4.57143
41 6FL8 TIY 4.67626
42 6FL8 ADP 4.67626
43 1T9D FAD 4.67626
44 5WKC FAD 4.67626
45 4I42 1HA 4.67626
46 5W71 PLP 4.67626
47 2HNK SAH 5.02092
48 5ESO ISC 5.03597
49 5ESO TDP 5.03597
50 5WUW NAP 5.03597
51 1G94 DAF GLC DAF GLC GLC 5.03597
52 4JWH SAH 5.03597
53 2X1L ADN 5.03597
54 1WKR IVA VAL VAL STA ALA STA 5.39568
55 3U4C NDP 5.39568
56 1LQA NDP 5.7554
57 3S5W NAP 5.7554
58 5SYM 71Q 6.08696
59 4ZAH T5K 6.11511
60 2FNU PMP UD1 6.47482
61 1ZQ9 SAM 6.47482
62 2O07 MTA 6.83453
63 4R1S NAP 6.83453
64 2O07 SPD 6.83453
65 2DTJ THR 7.30337
66 4GO7 THR 7.55396
67 4X7R NTO 7.91367
68 4X7R 3YW 7.91367
69 4X7R UDP 7.91367
70 4YHQ G10 8.08081
71 5Z2L NDP 8.16327
72 5YJS SAL 8.63309
73 5DM1 5D7 9.73783
74 2XVF FAD 10.0719
75 5IQT 6CU 11.1511
76 5IQT AKG 11.1511
77 3IVM ZPR 11.1511
78 1G27 BB1 13.0952
79 4LRZ ADP 13.2701
80 4BGB ADP 13.3094
81 2J5Z GAL 13.5747
82 5LOG SAH 15.0215
83 2DT9 THR 19.7605
Pocket No.: 2; Query (leader) PDB : 1W6F; Ligand: ISZ; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 1w6f.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 6GXA TB8 1.79856
2 3KFL ME8 2.51799
3 6A3J SOE 2.8777
4 6A3J NAI 2.8777
5 4H4D 10E 2.8777
6 3SIG AR6 2.88809
7 4GUT FAD 3.23741
8 4FWE FAD 3.23741
9 2PWY SAH 3.48837
10 3B8X G4M 3.59712
11 5K8B PDG 3.59712
12 4XDZ NDP 3.95683
13 4V24 GYR 3.95683
14 5ZEC NAP 3.95683
15 5VYR B62 4.21456
16 5VYR GMP 4.21456
17 5XET ME8 4.31655
18 1GQ2 NAP 4.31655
19 5ZCT ANP 4.67626
20 3VC3 C6P 5.39568
21 2ZFU SAH 6.97674
22 2OOR TXP 12.069
23 1WWZ ACO 17.6101
Pocket No.: 3; Query (leader) PDB : 1W6F; Ligand: ISZ; Similar sites found with APoc: 13
This union binding pocket(no: 3) in the query (biounit: 1w6f.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1IIM TTP 2.15827
2 2OGA PGU 2.51799
3 4L9Z COA 3.23741
4 3NJ4 NAD 3.95683
5 3DLG GWE 4.31655
6 1UM0 FMN 4.31655
7 6EWR PMP 5.39568
8 2IXB NAD 7.19424
9 2IXB A2G 7.19424
10 3NUB UD0 10.7914
11 4K2M O1G 12.2302
12 5GSN FAD 12.5899
13 5ODQ FAD 15.7143
Pocket No.: 4; Query (leader) PDB : 1W6F; Ligand: ISZ; Similar sites found with APoc: 12
This union binding pocket(no: 4) in the query (biounit: 1w6f.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2A2C ADP 2.51799
2 2A2C NG1 2.51799
3 2X7J TPP 2.8777
4 1R6N 434 3.79147
5 5WQP NAP 3.84615
6 3D91 REM 3.95683
7 1WDK NAD 5.39568
8 5N81 8Q2 5.39568
9 4JEM C5P 6.47059
10 1JV1 UD1 8.63309
11 3WIR BGC 8.99281
12 2Y88 2ER 10.2459
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