Receptor
PDB id Resolution Class Description Source Keywords
4H2D 1.8 Å EC: 1.6.-.- CRYSTAL STRUCTURE OF NDOR1 HOMO SAPIENS OXIDOREDUCTASE
Ref.: MOLECULAR VIEW OF AN ELECTRON TRANSFER PROCESS ESSE IRON-SULFUR PROTEIN BIOGENESIS. PROC.NATL.ACAD.SCI.USA V. 110 7136 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:200;
B:201;
Valid;
Valid;
none;
none;
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456.344 C17 H21 N4 O9 P Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4H2D 1.8 Å EC: 1.6.-.- CRYSTAL STRUCTURE OF NDOR1 HOMO SAPIENS OXIDOREDUCTASE
Ref.: MOLECULAR VIEW OF AN ELECTRON TRANSFER PROCESS ESSE IRON-SULFUR PROTEIN BIOGENESIS. PROC.NATL.ACAD.SCI.USA V. 110 7136 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4H2D - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4H2D - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4H2D - 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 : 4H2D; Ligand: FMN; Similar sites found: 75
This union binding pocket(no: 1) in the query (biounit: 4h2d.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1T5B FMN 0.003486 0.41318 None
2 1E5D FMN 0.0002221 0.47302 1.81818
3 2ZJ3 G6P 0.004105 0.41205 2.42424
4 2POC BG6 0.002408 0.40719 2.42424
5 1XVV CCQ 0.01873 0.40594 2.42424
6 4C0X FMN 0.004188 0.42166 3.0303
7 4C0X AQN 0.005598 0.42145 3.0303
8 1RYO OXL 0.01884 0.41951 3.0303
9 3QVP FAD 0.01422 0.41522 3.0303
10 4B2D FBP 0.002314 0.41056 3.0303
11 3WCS MAN NAG 0.02263 0.40276 3.0303
12 1X9I G6Q 0.002524 0.43595 3.63636
13 2Y91 98J 0.01025 0.42862 3.63636
14 1REO FAD 0.03425 0.41857 3.63636
15 4LTN NAI 0.004953 0.41209 3.63636
16 4LTN FMN 0.005133 0.40785 3.63636
17 1GPE FAD 0.02276 0.40714 3.63636
18 4N82 FMN 0.0000002726 0.58172 4.24242
19 1NML CIT 0.008545 0.42438 4.24242
20 1LJ8 NAD 0.003163 0.42061 4.24242
21 3LGS ADE 0.01325 0.41472 4.24242
22 4KCT FDP 0.001321 0.40664 4.24242
23 3HQP FDP 0.001246 0.40237 4.24242
24 4AMV F6R 0.00422 0.40158 4.24242
25 3SJH LAR 0.0138 0.40113 4.24242
26 2OHH FMN 0.0001083 0.48466 4.70297
27 1OBV FMN 0.0000000009105 0.69943 4.84848
28 2CXS F6P 0.0005134 0.45315 4.84848
29 1KOJ PAN 0.0007849 0.44311 4.84848
30 4AG5 ADP 0.009388 0.42513 4.84848
31 2Z9C FMN 0.002481 0.42151 4.84848
32 2BSA NAP 0.01669 0.41751 4.84848
33 2BSA FAD 0.01793 0.41525 4.84848
34 1QF5 GDP 0.02799 0.40439 4.84848
35 4OWK NGA 0.008983 0.43847 5.07246
36 4J56 FAD 0.01884 0.41024 5.26316
37 2CJU PHX 0.02215 0.40147 5.30973
38 4LO2 GAL BGC 0.008522 0.44128 6.06061
39 4R5M NAP 0.01073 0.40607 6.06061
40 4R5M 4NO 0.01219 0.40607 6.06061
41 1LCF OXL 0.02648 0.40285 6.06061
42 4IP7 FBP 0.001773 0.41497 6.66667
43 4N65 FMN 0.008094 0.41161 7.07547
44 2O2C G6Q 0.0004483 0.46082 7.27273
45 2YG3 FAD 0.02602 0.40011 7.27273
46 1V6A TRE 0.02566 0.4008 7.87879
47 1AG9 FMN 0.000000001847 0.68253 8.48485
48 3W2E NAD 0.02533 0.40067 8.48485
49 3W2E FAD 0.02533 0.40067 8.48485
50 1T0I FMN 0.004098 0.41016 9.09091
51 2XOD FMN 0.0000003046 0.59041 9.2437
52 4BMO FMN 0.0000008015 0.58513 9.2437
53 1CZR FMN 0.0000000003069 0.71598 9.69697
54 3KAP FMN 0.0000005439 0.58238 9.69697
55 2Q9U FMN 0.0001372 0.4735 9.69697
56 5EOO CIT 0.01024 0.42887 10.303
57 2CBZ ATP 0.01071 0.42918 11.5152
58 3GFS FMN 0.001081 0.45328 12.7273
59 5NUL FMN 0.0001537 0.46591 14.5455
60 4YRY FAD 0.02757 0.40067 15.7576
61 3N39 FMN 0.000007747 0.53703 17.5758
62 1RLJ FMN 0.00000006242 0.60856 18.1818
63 4ZRN UPG 0.02864 0.40466 19.3939
64 2WC1 FMN 0.00000000005284 0.74877 25.4545
65 5K9B FMN 0.0000000002 0.72396 25.4545
66 2FCR FMN 0.000000003252 0.64996 29.697
67 3F6R FMN 0.000001817 0.54782 31.5152
68 1AKV FMN 0.00000004173 0.63667 32.6531
69 4OXX FMN 0.00000000001485 0.77243 35.8025
70 5LJI FMN 0.0000006988 0.55292 37.1622
71 1BVY FMN 0.00000000003791 0.76294 40.6061
72 3FJO FMN 0.000000000009181 0.78563 41.8182
73 5GXU FMN 0.000000000004342 0.79534 43.6364
74 4HEQ FMN 0.00000001163 0.64823 43.8356
75 1TLL FMN 0.000000000002912 0.8192 46.6667
Pocket No.: 2; Query (leader) PDB : 4H2D; Ligand: FMN; Similar sites found: 25
This union binding pocket(no: 2) in the query (biounit: 4h2d.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RP0 AHZ 0.01834 0.40538 None
2 4PTZ FMN 0.009281 0.40171 None
3 3IOI 1GW 0.02305 0.40062 1.81818
4 2Z3Y F2N 0.03465 0.40247 3.63636
5 2ZQO NGA 0.0205 0.40018 3.84615
6 4BWL MN9 0.01426 0.4114 4.24242
7 4BLW AMP 0.01394 0.41334 5.45455
8 4BLW SAH 0.00994 0.41165 5.45455
9 5G3U FDA 0.02182 0.40798 5.45455
10 5G3U ITW 0.034 0.40369 5.45455
11 3L4S 3PG 0.02287 0.40189 5.45455
12 3L4S NAD 0.02169 0.40189 5.45455
13 1YKJ PHB 0.02334 0.42313 6.66667
14 1YKJ FAD 0.02334 0.42313 6.66667
15 2BTO GTP 0.01216 0.40468 7.87879
16 4WKB TDI 0.01053 0.40278 7.87879
17 1H82 FAD 0.04053 0.43239 8.48485
18 1H82 GZZ 0.04132 0.40969 8.48485
19 1RM4 NDP 0.0136 0.40528 8.48485
20 2RAB FAD 0.0384 0.40104 8.48485
21 3AJ6 NGA 0.02071 0.408 9.09091
22 4UXU MLK 0.01901 0.40345 11.5152
23 2VG1 FPP 0.011 0.40517 12.1212
24 2OYS FMN 0.01022 0.40337 13.3333
25 5IXJ THR 0.0135 0.40934 14.5455
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