Receptor
PDB id Resolution Class Description Source Keywords
3KAP 2.05 Å EC: 1.-.-.- FLAVODOXIN FROM DESULFOVIBRIO DESULFURICANS ATCC 27774 (OXIDIZED FORM) DESULFOVIBRIO DESULFURICANS SUBSP. DESULFURICANS STR. ATCC 27774 FLAVODOXIN SULFATE-REDUCING BACTERIA ELECTRON TRANSPORT FLAVOPROTEIN FMN TRANSPORT
Ref.: CRYSTAL STRUCTURE OF FLAVODOXIN FROM DESULFOVIBRIO DESULFURICANS ATCC 27774 IN TWO OXIDATION STATES EUR.J.BIOCHEM. V. 239 190 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:150;
Valid;
none;
Kd = 0.1 nM
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KAP 2.05 Å EC: 1.-.-.- FLAVODOXIN FROM DESULFOVIBRIO DESULFURICANS ATCC 27774 (OXIDIZED FORM) DESULFOVIBRIO DESULFURICANS SUBSP. DESULFURICANS STR. ATCC 27774 FLAVODOXIN SULFATE-REDUCING BACTERIA ELECTRON TRANSPORT FLAVOPROTEIN FMN TRANSPORT
Ref.: CRYSTAL STRUCTURE OF FLAVODOXIN FROM DESULFOVIBRIO DESULFURICANS ATCC 27774 IN TWO OXIDATION STATES EUR.J.BIOCHEM. V. 239 190 1996
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3KAQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3KAP Kd = 0.1 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3KAQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3KAP Kd = 0.1 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 4HEQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3F6R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3F6S - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 3KAQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3KAP Kd = 0.1 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5ULL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 4NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2FAX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 5NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 2FLV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 4NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1FVX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 2FVX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1FLN - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 6NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 2FDX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 5NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 2FOX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1FLD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1FLA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 1C7E Kd = 505 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 1WSB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 3FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 1J9E - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 1BU5 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
24 1AKR Kd = 0.82 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
25 1AKW Kd = 2.6 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 1C7F Kd = 0.3 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
27 1XT6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 1XYV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 1AKQ Kd = 0.79 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
30 1WSW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
31 1AZL Kd = 2.4 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
32 1AKU Kd = 746 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
33 2FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
34 5FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
35 1AKV Kd = 0.0026 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
36 1J8Q - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
37 1XYY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
38 1FX1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
39 1J9G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
40 1AKT Kd = 3.2 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
41 1I1O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
42 1F4P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
43 4FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
44 4HEQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
45 3F6R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
46 3F6S - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KAP; Ligand: FMN; Similar sites found: 92
This union binding pocket(no: 1) in the query (biounit: 3kap.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B5J 12D 0.007665 0.43042 None
2 2ZFZ ARG 0.02414 0.42647 None
3 1JI0 ATP 0.01894 0.41014 None
4 5UDS ATP 0.01389 0.40844 None
5 3QH2 3NM 0.02148 0.40731 1.36054
6 1G6H ADP 0.001818 0.4741 2.04082
7 3RC3 ANP 0.009337 0.4213 2.72109
8 3T5M AMP 0.01838 0.41342 2.72109
9 4D42 NAP 0.0228 0.40468 2.72109
10 4D42 W0I 0.0228 0.40468 2.72109
11 3LN9 FLC 0.0002246 0.52471 2.8777
12 4ISS TAR 0.00209 0.46364 3.40136
13 1RYD GLC 0.0276 0.40359 3.40136
14 2D2F ADP 0.0007442 0.50445 4.08163
15 4KCT FDP 0.001239 0.45454 4.08163
16 1T5B FMN 0.001635 0.43129 4.08163
17 3FIU POP 0.02883 0.40118 4.08163
18 4IP7 FBP 0.001625 0.4397 4.7619
19 2Z9C FMN 0.000933 0.4378 4.7619
20 2XT3 ADP 0.01377 0.42066 4.7619
21 4N65 AQN 0.003952 0.41441 4.7619
22 4N65 FMN 0.005584 0.41228 4.7619
23 1KOJ PAN 0.003108 0.40875 4.7619
24 2ZR9 DTP 0.02052 0.40013 4.7619
25 3V0H I3P 0.02957 0.4001 4.7619
26 3HCH RSM 0.01603 0.40983 4.79452
27 1GOJ ADP 0.00966 0.42895 5.44218
28 3DC4 ADP 0.009646 0.42527 5.44218
29 3SVL FMN 0.002769 0.42516 5.44218
30 3GFS FMN 0.005512 0.42368 5.44218
31 1YQT ADP 0.01332 0.42144 5.44218
32 1WQ1 AF3 0.01209 0.42027 5.44218
33 3DDC GNP 0.02604 0.40481 5.44218
34 2XOD FMN 0.0000000174 0.62213 5.88235
35 4BMO FMN 0.00000003399 0.57299 5.88235
36 1T5C ADP 0.003005 0.45784 6.12245
37 4LTN FMN 0.0007989 0.44067 6.12245
38 4LTN NAI 0.0008471 0.43023 6.12245
39 4IVN BMX 0.003869 0.41871 6.12245
40 3HP9 CF1 0.01729 0.41494 6.12245
41 4CP8 MLI 0.001335 0.47333 6.80272
42 2XBL M7P 0.004333 0.42035 6.80272
43 2GDJ ANP 0.01373 0.4087 6.80272
44 2CXS F6P 0.004836 0.40409 6.80272
45 4B2D FBP 0.003426 0.42498 7.48299
46 2F5X ASP 0.01053 0.4233 7.48299
47 2NCD ADP 0.01488 0.41816 7.48299
48 5XVQ 8GC 0.01715 0.41439 7.48299
49 1MXG ACR 0.02286 0.40172 7.48299
50 2O2C G6Q 0.003294 0.42576 8.16327
51 1X9I G6Q 0.006287 0.42095 8.16327
52 2W58 ADP 0.01498 0.41723 8.16327
53 1JJ7 ADP 0.002844 0.46132 8.84354
54 1RYO OXL 0.006754 0.44622 8.84354
55 3S6X SIA GAL BGC 0.006978 0.43431 8.84354
56 1V8K ANP 0.0115 0.41247 8.84354
57 5E5U MLI 0.002095 0.42001 9.52381
58 4H2D FMN 0.0000005439 0.58238 9.69697
59 3LRE ADP 0.008652 0.43437 10.2041
60 4AMV F6R 0.005982 0.41398 10.2041
61 3F81 STT 0.01732 0.41013 10.2041
62 1LOJ U 0.01647 0.40883 10.3448
63 2CBZ ATP 0.01549 0.41562 10.8844
64 3L6C MLI 0.02912 0.40243 12.2449
65 1G8S MET 0.001136 0.4787 12.9252
66 4WZ6 ATP 0.01002 0.42807 12.9252
67 3N39 FMN 0.0000005045 0.57541 14.966
68 4R2I ANP 0.02314 0.40563 15.6463
69 2AWN ADP 0.007402 0.4308 17.6871
70 3VPB GLU 0.02916 0.4034 17.6871
71 4PTZ FMN 0.0004839 0.45881 19.0476
72 2POC BG6 0.003943 0.42629 19.0476
73 1RLJ FMN 0.00000004276 0.63872 19.4245
74 1LCF OXL 0.01356 0.4178 21.0884
75 4PPF FLC 0.0009702 0.48589 21.7687
76 1TLL FMN 0.0000003624 0.58147 23.8095
77 2OG2 MLI 0.01028 0.44173 23.8095
78 3B9Q MLI 0.02007 0.42391 23.8095
79 3FJO FMN 0.0000007117 0.55735 31.2925
80 5GXU FMN 0.000001642 0.53488 34.6939
81 2Q9U FMN 0.0001232 0.48008 34.6939
82 5FA6 NAP 0.00001075 0.57737 38.7755
83 5FA6 FAD 0.00001034 0.57737 38.7755
84 5FA6 FMN 0.00001034 0.57737 38.7755
85 2FCR FMN 0.00000008607 0.57196 39.4558
86 4OXX FMN 0.00000005541 0.62546 40.1361
87 1B1C FMN 0.000001091 0.56925 40.1361
88 2WC1 FMN 0.00000002874 0.63785 40.8163
89 1AG9 FMN 0.000000002625 0.64555 42.8571
90 1BVY FMN 0.000000243 0.5833 44.2177
91 1OBV FMN 0.0000000009324 0.69305 45.5782
92 5LJI FMN 0.00000000008962 0.6787 46.9388
Feedback