Receptor
PDB id Resolution Class Description Source Keywords
2XOD 0.96 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FLAVOPROTEIN NRDI FROM BACILLUS ANTHRACIS IN THE OXIDISED FORM BACILLUS ANTHRACIS FLAVOPROTEIN REDOX PROTEIN RIBONUCLEOTIDE REDUCTASE
Ref.: HIGH RESOLUTION CRYSTAL STRUCTURES OF NRDI IN THE O AND REDUCED STATES: AN UNUSUAL FLAVODOXIN FEBS J. V. 277 4265 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAC A:1121;
Invalid;
none;
submit data
136.989 C2 H6 As O2 C[As]...
FMN A:1119;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
ZN A:1120;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XOD 0.96 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FLAVOPROTEIN NRDI FROM BACILLUS ANTHRACIS IN THE OXIDISED FORM BACILLUS ANTHRACIS FLAVOPROTEIN REDOX PROTEIN RIBONUCLEOTIDE REDUCTASE
Ref.: HIGH RESOLUTION CRYSTAL STRUCTURES OF NRDI IN THE O AND REDUCED STATES: AN UNUSUAL FLAVODOXIN FEBS J. V. 277 4265 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2XOD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2XOE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2X2O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2X2P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 2XOD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2XOE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2X2O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2X2P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 1RLJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2XOD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2XOE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2X2O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 2X2P - 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 : 2XOD; Ligand: FMN; Similar sites found: 84
This union binding pocket(no: 1) in the query (biounit: 2xod.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OBV FMN 0.000000001843 0.677 None
2 3LN9 FLC 0.0003993 0.50521 None
3 1RYO OXL 0.01874 0.41873 None
4 3KPE TM3 0.03105 0.40321 None
5 3WXL ADP 0.03378 0.40086 1.68067
6 2FCR FMN 0.0000000002192 0.67716 2.52101
7 1CZR FMN 0.000000001651 0.66866 2.52101
8 2Z9C FMN 0.0003019 0.45652 2.52101
9 5E5U MLI 0.001283 0.44153 2.52101
10 1T5B FMN 0.001038 0.43786 2.52101
11 4C0X FMN 0.0002428 0.42262 3.36134
12 4WZ6 ATP 0.02094 0.40914 3.36134
13 4C0X AQN 0.0003138 0.40055 3.36134
14 1BVY FMN 0.0000001524 0.58436 4.20168
15 1JJ7 ADP 0.00673 0.43724 4.20168
16 2F5X ASP 0.02104 0.40855 4.20168
17 3IWD M2T 0.02588 0.40148 4.83871
18 4IP7 FBP 0.004415 0.41814 5.04202
19 3QDW NDG 0.01621 0.41237 5.04202
20 3QDY CBS 0.01789 0.40927 5.04202
21 4U5I BXP 0.02022 0.40688 5.04202
22 3S2Y FMN 0.008077 0.40627 5.04202
23 5M67 3D1 0.02731 0.4029 5.04202
24 2XT3 ADP 0.02792 0.40198 5.04202
25 3KAP FMN 0.0000000174 0.62213 5.88235
26 1G8S MET 0.004729 0.44333 5.88235
27 4U36 TNR 0.004639 0.44276 5.88235
28 1T5C ADP 0.007142 0.43385 5.88235
29 2J5V PCA 0.0178 0.42799 5.88235
30 4R2I ANP 0.009691 0.42343 5.88235
31 1GOJ ADP 0.01957 0.40914 5.88235
32 3VPB GLU 0.02639 0.40415 5.88235
33 4KFU ACP 0.01953 0.40351 5.88235
34 2AWN ADP 0.01855 0.40341 5.88235
35 2HK9 ATR 0.01784 0.40143 5.88235
36 1AG9 FMN 0.0000000009549 0.67883 6.72269
37 3F6R FMN 0.000000006138 0.63321 6.72269
38 4R81 FMN 0.007491 0.40074 6.72269
39 1AKV FMN 0.000000003441 0.62381 7.56302
40 2OHH FMN 0.000007661 0.50538 7.56302
41 2D2F ADP 0.001755 0.47939 7.56302
42 1G6H ADP 0.004417 0.4492 7.56302
43 2OG2 MLI 0.02522 0.41491 7.56302
44 4B2D FBP 0.005246 0.41476 7.56302
45 2NYR SVR 0.0464 0.40788 7.56302
46 3B9Q MLI 0.04506 0.4003 7.56302
47 1D1Q 4NP 0.006925 0.43351 8.40336
48 1F20 NAP 0.006037 0.41589 8.40336
49 4H2D FMN 0.0000003046 0.59041 9.2437
50 1E5D FMN 0.00005806 0.49345 9.2437
51 1EP2 ORO 0.02252 0.42013 9.2437
52 3DC4 ADP 0.01906 0.40833 9.2437
53 2V2G BEZ 0.02886 0.40614 9.2437
54 1YQT ADP 0.02382 0.40612 9.2437
55 2Z48 A2G 0.02204 0.40224 9.2437
56 4LTN FMN 0.0003889 0.45187 10.084
57 4LTN NAI 0.0003672 0.43997 10.084
58 1SW0 PGA 0.0155 0.40054 10.084
59 2F62 12M 0.03069 0.40048 10.084
60 4N65 AQN 0.005001 0.41331 10.9244
61 4N65 FMN 0.007403 0.41009 10.9244
62 5GXU FMN 0.00000001064 0.63554 12.605
63 1T0I FMN 0.002493 0.41376 14.2857
64 3RC3 ANP 0.0164 0.40731 14.2857
65 4AMV F6R 0.008853 0.40447 14.2857
66 4CP8 MLI 0.02101 0.40737 15.126
67 4PTZ FMN 0.0002503 0.46936 15.9664
68 2NCD ADP 0.03021 0.40004 15.9664
69 3GFS FMN 0.0002775 0.48328 16.8067
70 2IDO TMP 0.02369 0.40498 19.2771
71 4KCT FDP 0.001206 0.4531 19.3277
72 3HQP FDP 0.0009887 0.40358 20.1681
73 1L5J TRA 0.02228 0.40484 21.8487
74 4HEQ FMN 0.000000001249 0.6732 24.3697
75 1TLL FMN 0.0000003569 0.58858 24.3697
76 4YSX FAD 0.0213 0.40138 24.3697
77 3FJO FMN 0.00000002081 0.63248 25.2101
78 2POC BG6 0.009313 0.40716 25.2101
79 5K9B FMN 0.000000001277 0.69308 31.0924
80 5NUL FMN 0.0000007037 0.58193 36.9748
81 5FA6 FMN 0.000001428 0.62495 44.5378
82 5FA6 FAD 0.000001428 0.62495 44.5378
83 5FA6 NAP 0.000001489 0.62495 44.5378
84 1B1C FMN 0.0000001048 0.61043 44.5378
Feedback