Receptor
PDB id Resolution Class Description Source Keywords
4AUT 2.1 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE TUBERCULOSIS DRUG TARGET DECAPRENYL-PHOSPHORYL-BETA-D-RIBOFURANOSE-2-OXIDOREDUCTASE ( DPRE1) FROM MYCOBACTERIUM SMEGMATIS MYCOBACTERIUM SMEGMATIS OXIDOREDUCTASE TUBERCULOSIS BENZOTHIAZINONE MYCOBACTERIA
Ref.: STRUCTURAL BASIS FOR BENZOTHIAZINONE-MEDIATED KILLI MYCOBACTERIUM TUBERCULOSIS. SCI. TRANSL. MED. V. 4 121 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:600;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AUT 2.1 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE TUBERCULOSIS DRUG TARGET DECAPRENYL-PHOSPHORYL-BETA-D-RIBOFURANOSE-2-OXIDOREDUCTASE ( DPRE1) FROM MYCOBACTERIUM SMEGMATIS MYCOBACTERIUM SMEGMATIS OXIDOREDUCTASE TUBERCULOSIS BENZOTHIAZINONE MYCOBACTERIA
Ref.: STRUCTURAL BASIS FOR BENZOTHIAZINONE-MEDIATED KILLI MYCOBACTERIUM TUBERCULOSIS. SCI. TRANSL. MED. V. 4 121 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4AUT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4P8C ic50 = 0.12 uM Y22 C18 H11 F6 N3 O2 c1cc(ccc1C....
2 4P8Y - 38C C18 H14 F3 N3 O3 COc1ccc(cc....
3 4FDN - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 4NCR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 4FEH - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 4P8P ic50 = 0.05 uM RG2 C17 H11 Cl F3 N3 O2 c1cc(ccc1C....
7 4P8K ic50 = 0.041 uM 38C C18 H14 F3 N3 O3 COc1ccc(cc....
8 4FDO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 4P8L ic50 = 0.072 uM 36C C17 H11 F4 N3 O2 c1cc(ccc1C....
10 4P8M ic50 = 0.088 uM R58 C19 H16 F3 N3 O3 CCOc1ccc(c....
11 4FDP - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
12 4P8N ic50 = 0.08 uM R57 C18 H13 F4 N3 O3 COc1ccc(cc....
13 4AUT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 4P8C ic50 = 0.12 uM Y22 C18 H11 F6 N3 O2 c1cc(ccc1C....
2 4P8Y - 38C C18 H14 F3 N3 O3 COc1ccc(cc....
3 4FDN - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 4NCR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 4FEH - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 4P8P ic50 = 0.05 uM RG2 C17 H11 Cl F3 N3 O2 c1cc(ccc1C....
7 4P8K ic50 = 0.041 uM 38C C18 H14 F3 N3 O3 COc1ccc(cc....
8 4FDO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 4P8L ic50 = 0.072 uM 36C C17 H11 F4 N3 O2 c1cc(ccc1C....
10 4P8M ic50 = 0.088 uM R58 C19 H16 F3 N3 O3 CCOc1ccc(c....
11 4FDP - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
12 4P8N ic50 = 0.08 uM R57 C18 H13 F4 N3 O3 COc1ccc(cc....
13 4AUT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AUT; Ligand: FAD; Similar sites found: 115
This union binding pocket(no: 1) in the query (biounit: 4aut.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WUW TSU 0.03394 0.42135 None
2 4YMJ 4EJ 0.0276 0.42227 1.31579
3 4AU8 Z3R 0.04151 0.40379 1.35135
4 3IVV ASP GLU VAL THR SER THR THR SER SER SER 0.02816 0.42053 1.37931
5 1JI0 ATP 0.03557 0.41493 1.66667
6 1JZS MRC 0.006629 0.42607 1.7094
7 5XDR ADP 0.0287 0.40867 1.7094
8 1G6O ADP 0.01835 0.41504 1.81818
9 2ZFI ADP 0.04051 0.40435 1.91257
10 5MRH Q9Z 0.04796 0.40398 1.92308
11 2PID YSA 0.007318 0.40386 2.24719
12 4O48 ASP 0.01898 0.43042 2.40964
13 1V0O INR 0.01146 0.41822 2.43056
14 1HSK FAD 0.000000172 0.55314 2.45399
15 1SQS TLA 0.04661 0.401 2.47934
16 2CBZ ATP 0.007195 0.45678 2.53165
17 4XH0 ADP 0.03227 0.41729 2.5641
18 4JE5 PMP 0.04531 0.40178 2.5641
19 4IEE AGS 0.04224 0.40697 2.65306
20 1QB7 ADE 0.009317 0.43773 2.9661
21 1MZV AMP 0.01315 0.42995 2.97872
22 1GOJ ADP 0.01146 0.44643 3.09859
23 2JBH 5GP 0.02064 0.42371 3.11111
24 1W62 PYC 0.0471 0.40816 3.1401
25 2AWN ADP 0.00237 0.48808 3.14961
26 1B74 DGN 0.03329 0.40504 3.14961
27 2OBM ADP 0.02921 0.42292 3.17003
28 1V8K ANP 0.01549 0.42624 3.20513
29 3BER AMP 0.04076 0.40421 3.21285
30 2DQA NAG NAG NAG 0.0201 0.42033 3.22581
31 3IP8 B85 0.04455 0.40217 3.22581
32 2X7I CIT 0.01468 0.42746 3.24675
33 4AG5 ADP 0.01934 0.43184 3.31633
34 1C1X HFA 0.03318 0.40544 3.38028
35 4PPF FLC 0.005918 0.46911 3.42857
36 3LL5 IP8 0.01776 0.42677 3.61446
37 3FIU AMP 0.04533 0.40177 3.61446
38 3LRE ADP 0.028 0.42453 3.66197
39 4NZ6 DGL 0.02772 0.42229 3.83387
40 4IP7 FBP 0.01835 0.41166 3.84615
41 2VZ6 FEF 0.03526 0.40408 3.84615
42 5MX4 HPA 0.04807 0.40769 3.86266
43 3BBH SFG 0.0208 0.40585 3.90244
44 3UVD MB3 0.007589 0.45263 4.03226
45 4CVN ADP 0.02804 0.42063 4.18848
46 5M4Q PRO 0.04187 0.40718 4.2735
47 1NFU RRP 0.0319 0.40632 4.33071
48 3QH2 3NM 0.03757 0.41361 4.52489
49 2G77 GDP 0.02322 0.40355 4.54545
50 2A19 ANP 0.04549 0.40169 4.57143
51 1FRW GTP 0.027 0.40345 4.63918
52 2GQT FAD 0.0000005112 0.54241 4.85075
53 2HY0 306 0.02765 0.4095 4.96894
54 3CH8 PRO GLN PRO VAL ASP SER TRP VAL 0.008108 0.44087 5.12821
55 2XT3 ADP 0.0189 0.43438 5.23256
56 3EZ2 ADP 0.03802 0.40944 5.27638
57 1TV5 N8E 0.0466 0.40672 5.41761
58 1NC4 DOF 0.01861 0.42851 5.42986
59 4UP4 NDG 0.03318 0.41246 5.48628
60 4UP4 NAG 0.03318 0.41246 5.48628
61 1JJ7 ADP 0.01081 0.4492 5.76923
62 1G6H ADP 0.01019 0.45105 5.83658
63 1T3Q FAD 0.000005195 0.49268 6.25
64 2Z8L NAG FUC SIA GAL 0.0392 0.4041 6.25
65 2OCI TYC 0.01026 0.44602 6.29921
66 1WDI CIT 0.01637 0.43426 6.37681
67 3RC3 ANP 0.04503 0.40546 6.41026
68 2GDJ ANP 0.04783 0.40054 6.43939
69 2MBR FAD 0.000009262 0.50009 6.47059
70 2MBR EPU 0.00002321 0.48453 6.47059
71 1FK8 NAD 0.003891 0.41786 6.61479
72 2Q37 3AL 0.04535 0.40992 6.62983
73 2DVZ GLU 0.04134 0.40389 6.6879
74 3NHB ADP 0.04566 0.41166 6.86275
75 2OG2 MLI 0.001489 0.49144 6.96379
76 4P83 U5P 0.02083 0.41953 7.14286
77 3B6C SDN 0.004948 0.46183 7.26496
78 3B5J 12D 0.04156 0.41118 7.40741
79 1F0X FAD 0.00000001213 0.58007 7.47863
80 4H6B 10X 0.01355 0.42532 7.69231
81 1FIQ FAD 0.0001093 0.43287 7.71429
82 5G5G FAD 0.000004767 0.49488 7.90598
83 2W58 ADP 0.005274 0.46466 7.92079
84 2VVT DGL 0.01668 0.42073 7.93103
85 3B9Q MLI 0.005363 0.46389 8.27815
86 3NRZ FAD 0.000151 0.44702 8.85246
87 1XX4 BAM 0.034 0.40984 9.1954
88 1N62 FAD 0.000006731 0.48539 9.375
89 2POC UD1 0.0247 0.41952 9.53679
90 1YRB GDP 0.01033 0.42382 9.54198
91 3UEC ALA ARG TPO LYS 0.03821 0.41473 9.58904
92 2PS1 ORO 0.01253 0.43528 9.73451
93 4LC1 GDP 0.04077 0.40421 9.79228
94 4CFU 2WC 0.01701 0.41668 9.92366
95 4PU6 ASP 0.03898 0.41272 9.92366
96 4BCQ TJF 0.03171 0.40996 9.96678
97 1E8G FCR 0.00001698 0.45954 10.4701
98 1E8G FAD 0.00001849 0.45466 10.4701
99 5TP0 BRN 0.02622 0.4238 11.1607
100 2UUU PL3 0.0000000002705 0.66246 11.3248
101 2UUU FAD 0.0000000002705 0.66246 11.3248
102 5AE2 FYC 0.000000004127 0.46219 12.1795
103 5AE2 FAD 0.000000004127 0.46219 12.1795
104 1XTT U5P 0.02928 0.40172 12.5
105 2I0K FAD 0.0000000005514 0.64305 13.0342
106 1RM6 FAD 0.0000009858 0.50355 13.2716
107 2AL2 PEP 0.02892 0.40851 13.5321
108 4JB1 FAD 0.000002014 0.51728 15
109 4JB1 NAP 0.000002116 0.51527 15
110 3W8X FAD 0.0000033 0.50455 15.3846
111 2Q4W FAD 0.0000000004149 0.65343 16.2393
112 1GXU 2HP 0.0003048 0.50251 17.5824
113 1QHH ATP 0.0248 0.41193 19.1304
114 1I7M CG 0.04744 0.40072 19.403
115 1FFU FAD 0.00001172 0.48363 28.8344
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