Receptor
PDB id Resolution Class Description Source Keywords
3W8X 1.82 Å EC: 1.13.12.- THE COMPLEX STRUCTURE OF ENCM WITH TRIFLUOROTRIKETIDE STREPTOMYCES MARITIMUS MONOOXYGENASE FLAVIN BINDING OXIDOREDUCTASE
Ref.: FLAVIN-MEDIATED DUAL OXIDATION CONTROLS AN ENZYMATI FAVORSKII-TYPE REARRANGEMENT. NATURE V. 503 552 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FTK A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
258.193 C12 H9 F3 O3 c1ccc...
FAD B:600;
A:600;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
GOL B:602;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3W8X 1.82 Å EC: 1.13.12.- THE COMPLEX STRUCTURE OF ENCM WITH TRIFLUOROTRIKETIDE STREPTOMYCES MARITIMUS MONOOXYGENASE FLAVIN BINDING OXIDOREDUCTASE
Ref.: FLAVIN-MEDIATED DUAL OXIDATION CONTROLS AN ENZYMATI FAVORSKII-TYPE REARRANGEMENT. NATURE V. 503 552 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3W8X - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3W8Z - HTK C14 H16 O4 C[C@@H](CC....
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 3W8X - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3W8Z - HTK C14 H16 O4 C[C@@H](CC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3W8X - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3W8Z - HTK C14 H16 O4 C[C@@H](CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FTK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FTK 1 1
Ligand no: 2; 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 : 3W8X; Ligand: FTK; Similar sites found: 45
This union binding pocket(no: 1) in the query (biounit: 3w8x.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LUN OGA 0.01543 0.40323 1.70455
2 1OJJ GLC GAL 0.003431 0.43041 1.74129
3 1OJK GLC BGC 0.003366 0.41054 1.74129
4 2VEG PMM 0.009824 0.40833 1.91083
5 4XZ6 TMO 0.007894 0.41316 2.0649
6 3ZXE PGZ 0.001337 0.40089 2.25564
7 4Q0L V14 0.006473 0.42529 2.28137
8 3LXI CAM 0.006691 0.42418 2.3753
9 1Z03 OCH 0.01425 0.40496 2.46637
10 1GP6 QUE 0.01007 0.41748 2.99145
11 1GP6 SIN 0.009386 0.41748 2.99145
12 3FW3 ETS 0.00495 0.41798 3.00752
13 4PSR FUL 0.0159 0.40375 3.20513
14 1ULE GLA GAL NAG 0.01833 0.40084 3.33333
15 3WG3 A2G GAL NAG FUC 0.01401 0.40705 3.37079
16 1Y9Q MED 0.01452 0.40471 3.64583
17 3QRC SCR 0.001366 0.44453 3.82166
18 3MTX PGT 0.01307 0.41851 3.97351
19 2GC0 PAN 0.003091 0.40236 4.25532
20 5JSP DQY 0.003781 0.43662 4.47761
21 2YMZ LAT 0.01029 0.40179 4.61538
22 4N6H EJ4 0.006454 0.42208 4.83092
23 4WVW SLT 0.002689 0.43031 4.86111
24 4OCT AKG 0.01191 0.4 4.95496
25 2D6M LBT 0.0003702 0.48924 5.03145
26 5H9P TD2 0.01539 0.40328 5.06329
27 3C8F MT2 0.02549 0.40211 5.12821
28 3VMG 9CA 0.003646 0.41961 5.21739
29 3WV6 GAL BGC 0.0008869 0.46125 6.41892
30 2WA4 069 0.006207 0.40901 6.87679
31 1C1L GAL BGC 0.01412 0.40318 7.29927
32 5KEW 6SB 0.002103 0.44855 7.44681
33 2BWA GLC BGC 0.01152 0.40069 7.48899
34 3GZ8 APR 0.01187 0.40778 8.64198
35 5H9Q TD2 0.002661 0.43525 9.67742
36 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.001022 0.4147 9.73451
37 4N7C AEF 0.005017 0.42359 10.2273
38 2OVW CBI 0.003347 0.43624 11.4355
39 2VFT SOR 0.009946 0.4037 13.981
40 1N5S ADL 0.002685 0.41323 14.2857
41 3PQB VGP 0.000002556 0.49866 36.9261
42 2Y3S TIR 0.0007447 0.41649 39.8113
43 3FW9 SLX 0.0006311 0.42437 42.9487
44 2AXR ABL 0.0008033 0.46575 43.8034
45 5L6G XYP 0.0003554 0.48396 44.0171
Pocket No.: 2; Query (leader) PDB : 3W8X; Ligand: FTK; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3w8x.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3W8X; Ligand: FAD; Similar sites found: 137
This union binding pocket(no: 3) in the query (biounit: 3w8x.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2NLQ GLY 0.0254 0.40052 None
2 2VRQ XYP XYP AHR 0.0303 0.4062 1.49573
3 3LRE ADP 0.04208 0.41366 1.69014
4 4YJI TYL 0.017 0.4187 1.92308
5 4IP7 FBP 0.03529 0.40288 1.92308
6 2OG2 MLI 0.002469 0.4893 1.94986
7 1KC7 PPR 0.005372 0.46249 2.13675
8 2JBH 5GP 0.0004761 0.51738 2.22222
9 5AX9 4KT 0.01742 0.41817 2.27273
10 5I35 ANP 0.02117 0.41397 2.29008
11 5JWI ARG GLU 0.02206 0.41307 2.35043
12 2YIV YIV 0.04842 0.40784 2.35043
13 3H7J PPY 0.03436 0.40656 2.35043
14 3LXI CAM 0.03437 0.42255 2.3753
15 1W55 GPP 0.0009576 0.53333 2.42588
16 1S14 NOV 0.04664 0.41345 2.57732
17 3B9Q MLI 0.01205 0.45951 2.64901
18 3MBI HSX 0.0151 0.43642 2.78746
19 4YMZ 13P 0.01016 0.44574 2.78884
20 1GOJ ADP 0.04057 0.41607 2.8169
21 5TG5 JW8 0.006741 0.4609 2.85714
22 3LN9 FLC 0.04038 0.40339 2.8777
23 3VYW SAM 0.01541 0.40859 2.92208
24 2W58 ADP 0.04935 0.41052 2.9703
25 3VPD CIT 0.03363 0.40817 3.20285
26 1SW0 PGA 0.01899 0.42324 3.22581
27 3OF1 CMP 0.03634 0.41199 3.25203
28 2CJZ PTR 0.03357 0.42265 3.27869
29 2OL1 UMP 0.03522 0.40293 3.40136
30 5KO1 6UY 0.03012 0.40632 3.53357
31 4WOP CTP 0.03716 0.40176 3.55556
32 2BZ1 TAU 0.025 0.40976 3.57143
33 2AWN ADP 0.02239 0.43066 3.67454
34 2JKY 5GP 0.004675 0.45044 3.75587
35 1PZM 5GP 0.002676 0.47701 3.79147
36 3QRC SCR 0.03633 0.41183 3.82166
37 1E8G FCR 0.00002203 0.4666 3.84615
38 1E8G FAD 0.00002508 0.46192 3.84615
39 2WGH DTP 0.02078 0.42121 3.84615
40 1Q6I FK5 0.04686 0.40958 4.01786
41 1L1Q 9DA 0.002105 0.45168 4.05983
42 1F0X FAD 0.0001587 0.44512 4.05983
43 3MPB FRU 0.02513 0.41349 4.06504
44 2MBR EPU 0.0001191 0.40851 4.11765
45 2MBR FAD 0.0001212 0.40584 4.11765
46 1QB7 ADE 0.0011 0.49223 4.23729
47 2WW4 ADP 0.03702 0.40812 4.24028
48 1MZV AMP 0.001878 0.48002 4.25532
49 1DQN IMU 0.01666 0.43411 4.34783
50 5DG2 GAL GLC 0.0149 0.42723 4.44444
51 5JSP DQY 0.01285 0.44659 4.47761
52 2D3S TNR 0.02607 0.41268 4.54545
53 2P3V SRT 0.02361 0.43214 4.70085
54 3OUM TOF 0.02938 0.42702 4.74138
55 3IUY AMP 0.03721 0.41143 4.82456
56 4PPF FLC 0.01899 0.44097 4.85714
57 4OFG PCG 0.04533 0.40351 4.86111
58 5CSS G3P 0.04859 0.40871 4.86726
59 3G5S GSH 0.02975 0.4204 4.96614
60 4RHY 3QG 0.0107 0.41883 4.97512
61 2D6M LBT 0.001965 0.48924 5.03145
62 5JSQ 6MS 0.001782 0.47624 5.09259
63 1SDW IYT 0.04835 0.40204 5.09554
64 2FYF PLP 0.0454 0.41033 5.27638
65 4HY1 19X 0.03584 0.40886 5.38462
66 1O5O U5P 0.01347 0.43095 5.42986
67 2X7I CIT 0.0408 0.40929 5.51948
68 4M00 SUC 0.01575 0.43998 5.55556
69 2D0O ADP 0.03765 0.40452 5.6
70 5H2U 1N1 0.0388 0.40082 5.61798
71 3QPB URA 0.04881 0.40997 5.67376
72 5G3R 89A 0.04646 0.40867 5.68182
73 1JJ7 ADP 0.04965 0.41208 5.76923
74 1T3Q FAD 0.00108 0.41794 5.90278
75 3OYW TDG 0.04961 0.41193 5.97015
76 4P83 U5P 0.0005703 0.50724 6.04396
77 4I9A NCN 0.02378 0.40836 6.19658
78 3WV6 GAL BGC 0.00452 0.46057 6.41892
79 5W0N UPU 0.02475 0.4289 6.45161
80 1CM0 COA 0.04361 0.40125 6.54762
81 1N62 FAD 0.001212 0.41392 6.62651
82 1P18 7HP 0.008542 0.41458 6.78733
83 1P18 PRP 0.008542 0.41458 6.78733
84 1RM6 FAD 0.0006172 0.41973 6.8323
85 4YMU ATP 0.01718 0.43338 7.08333
86 4RYV ZEA 0.03325 0.41405 7.09677
87 2QL9 CIT 0.02175 0.42722 7.2165
88 4REI 3MV 0.03477 0.42155 7.28477
89 1C1L GAL BGC 0.01368 0.44343 7.29927
90 4U00 ADP 0.03406 0.42376 7.37705
91 2GKS ADP 0.01648 0.40725 7.47863
92 2BWA GLC BGC 0.04502 0.40699 7.48899
93 1FFU FAD 0.001747 0.41264 7.69231
94 3ZGJ RMN 0.04804 0.40898 7.69231
95 4AZC NGW 0.04933 0.40448 7.69231
96 1ZN7 ADE 0.0003425 0.51888 7.77778
97 1ZN7 HSX 0.0003425 0.51888 7.77778
98 1ZN7 PRP 0.001789 0.45878 7.77778
99 4JLS 3ZE 0.01385 0.44323 7.89474
100 1P4A PCP 0.02455 0.40768 8.07018
101 2FXV 5GP 0.01592 0.40263 8.24742
102 1XTT U5P 0.02153 0.4136 8.33333
103 1IN4 ADP 0.02159 0.40742 8.38323
104 3B00 16A 0.04226 0.40847 8.45588
105 5G5G FAD 0.001085 0.40922 8.73362
106 1G6H ADP 0.04088 0.41809 8.94942
107 5GVR LMR 0.001009 0.50655 8.97436
108 5DNC ASN 0.02285 0.42665 9.18803
109 5H9Q TD2 0.02725 0.42038 9.67742
110 2PS1 ORO 0.0003909 0.52199 9.73451
111 2PS1 PRP 0.003715 0.44022 9.73451
112 1HGX 5GP 0.0006547 0.50993 9.82906
113 1GPM AMP 0.04779 0.40765 10.0427
114 4N7C AEF 0.005171 0.46263 10.2273
115 3HRD FAD 0.0008262 0.4013 10.625
116 2I0K FAD 0.000005973 0.50586 10.6838
117 1GXU 2HP 0.02758 0.40142 10.989
118 1HSK FAD 0.0003182 0.44219 11.5385
119 1UPT GTP 0.02368 0.4027 11.6667
120 3P48 DUP 0.01543 0.4279 12.2449
121 4JB1 NAP 0.00007229 0.43183 12.9412
122 4JB1 FAD 0.000074 0.42848 12.9412
123 2VFT SOR 0.04546 0.40677 13.981
124 2UUU PL3 0.0000396 0.42645 15.1709
125 2UUU FAD 0.0000396 0.42645 15.1709
126 4P8K FAD 0.0000005752 0.49124 15.2083
127 4P8K 38C 0.0000005752 0.49124 15.2083
128 4AUT FAD 0.0000033 0.50455 15.3846
129 2XKO AKG 0.04382 0.41623 16.8539
130 2Q4W FAD 0.0000002597 0.56048 17.9487
131 1SJN DUP 0.01373 0.41997 18.8235
132 3PQB VGP 0.0000005876 0.60998 36.9261
133 2Y3S TIR 0.003156 0.44352 39.8113
134 3FW9 SLX 0.004524 0.4397 42.9487
135 2IPI AKY 0.02605 0.40948 42.9487
136 2AXR ABL 0.00252 0.48239 43.8034
137 5L6G XYP 0.000677 0.50847 44.0171
Pocket No.: 4; Query (leader) PDB : 3W8X; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3w8x.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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