Receptor
PDB id Resolution Class Description Source Keywords
1AG9 1.8 Å NON-ENZYME: TRANSPORT FLAVODOXINS THAT ARE REQUIRED FOR ENZYME ACTIVATION: THE STRUCTURE OF OXIDIZED FLAVODOXIN FROM ESCHERICHIA COLI AT 1 .8 ANGSTROMS RESOLUTION. ESCHERICHIA COLI ELECTRON TRANSPORT REDUCTIVE ACTIVATION FLAVODOXIN ESCHERICHIA COLI
Ref.: A FLAVODOXIN THAT IS REQUIRED FOR ENZYME ACTIVATION: THE STRUCTURE OF OXIDIZED FLAVODOXIN FROM ESCHERICHIA COLI AT 1.8 A RESOLUTION. PROTEIN SCI. V. 6 2525 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTB A:351;
B:301;
Invalid;
Invalid;
none;
none;
submit data
209.24 C8 H19 N O5 C(CO)...
CA A:200;
A:350;
B:1000;
B:300;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:405;
B:404;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
FMN A:177;
B:177;
Valid;
Valid;
none;
none;
Ki = 1 nM
456.344 C17 H21 N4 O9 P Cc1cc...
NA A:400;
A:401;
B:402;
B:403;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1AG9 1.8 Å NON-ENZYME: TRANSPORT FLAVODOXINS THAT ARE REQUIRED FOR ENZYME ACTIVATION: THE STRUCTURE OF OXIDIZED FLAVODOXIN FROM ESCHERICHIA COLI AT 1 .8 ANGSTROMS RESOLUTION. ESCHERICHIA COLI ELECTRON TRANSPORT REDUCTIVE ACTIVATION FLAVODOXIN ESCHERICHIA COLI
Ref.: A FLAVODOXIN THAT IS REQUIRED FOR ENZYME ACTIVATION: THE STRUCTURE OF OXIDIZED FLAVODOXIN FROM ESCHERICHIA COLI AT 1.8 A RESOLUTION. PROTEIN SCI. V. 6 2525 1997
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1AG9 Ki = 1 nM 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 166 families.
1 1AG9 Ki = 1 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 2WC1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3ESY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1OBV Kd = 1.04 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1RCF - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 2V5V Kd = 4.8 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1OBO Kd = 6.72 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1FLV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 3ESX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 3ESZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 2V5U - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 5LJP Ka = 83000000 M^-1 FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 2FCR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1YOB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 5K9B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1D03 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 1CZK Kd = 1.5 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1CZN - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1D04 Kd = 0.38 mM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 1CZU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 1OFV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 1CZL Kd = 1.4 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 1CZH Kd = 3.5 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 1CZO Kd = 0.35 mM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 1CZR Kd = 1 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
25 2BMV - BEN C7 H8 N2 [H]/N=C(c1....
26 1FUE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
27 1AG9 Ki = 1 nM 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 : 1AG9; Ligand: FMN; Similar sites found: 83
This union binding pocket(no: 1) in the query (biounit: 1ag9.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3LN9 FLC 0.00004319 0.56885 None
2 4LTN FMN 0.0005158 0.44196 None
3 4OWK NGA 0.00727 0.43066 None
4 4LTN NAI 0.0005342 0.42892 None
5 3IX1 NFM 0.009055 0.4231 1.14286
6 1HGX 5GP 0.01979 0.40147 1.71429
7 1RM8 BAT 0.0243 0.40117 1.77515
8 3QDW NDG 0.02765 0.40076 2.0979
9 3HQP FDP 0.004021 0.43099 2.28571
10 2OQ5 BEN 0.02212 0.40472 2.28571
11 1UDH URA 0.006283 0.43304 2.85714
12 3O8M GLC 0.0133 0.40586 2.85714
13 3O8M BGC 0.0133 0.40586 2.85714
14 4L77 CNL 0.008989 0.42326 3.42857
15 2BDG PBZ 0.0117 0.42004 3.42857
16 5GVR LMR 0.01484 0.41827 3.42857
17 1GVF PGH 0.01182 0.41719 3.42857
18 2POC BG6 0.005881 0.41453 3.42857
19 5HV7 RBL 0.02886 0.40904 3.42857
20 2B3D FAD 0.001329 0.4034 3.42857
21 4WOH 4NP 0.01064 0.40356 3.61446
22 2OYS FMN 0.001927 0.41369 4
23 5TP0 BRN 0.005428 0.43714 4.57143
24 1VB3 KPA 0.01127 0.41825 5.14286
25 2OG7 AHB 0.0163 0.41226 5.14286
26 3WMX THR 0.02687 0.40771 5.14286
27 1NME 159 0.01857 0.41168 5.47945
28 4KCT FDP 0.0005503 0.46706 5.71429
29 4PPF FLC 0.008575 0.43821 5.71429
30 4M51 BEZ 0.01174 0.42412 5.71429
31 4IF4 BEF 0.01296 0.40517 5.71429
32 4R81 FMN 0.006488 0.40157 5.71429
33 1E5D FMN 0.00001472 0.47781 6.28571
34 4B2D FBP 0.001063 0.444 6.28571
35 2O2C G6Q 0.002199 0.42982 6.28571
36 1B57 PGH 0.01187 0.40827 6.28571
37 3QH2 3NM 0.01905 0.40659 6.28571
38 2XOD FMN 0.0000000009549 0.67883 6.72269
39 3N9R TD3 0.002833 0.43833 6.85714
40 2FJK 13P 0.00664 0.42047 6.85714
41 2X1E X1E 0.03239 0.40033 6.85714
42 1TLL FMN 0.0000000002679 0.65733 7.42857
43 1T0I FMN 0.0007284 0.44238 7.42857
44 5E5U MLT 0.01846 0.41384 7.42857
45 4JBL MET 0.01882 0.40687 7.42857
46 1KNM LAT 0.01119 0.41167 7.69231
47 2Z9C FMN 0.0002362 0.45578 8
48 4H2D FMN 0.000000001847 0.68253 8.48485
49 4IP7 FBP 0.001047 0.44429 8.57143
50 1XVB BBX 0.008136 0.41736 8.57143
51 1T5B FMN 0.0001893 0.4675 9.14286
52 1A0J BEN 0.008533 0.42662 9.14286
53 1X9I G6Q 0.005221 0.42109 9.14286
54 3L6R MLI 0.01538 0.41682 9.14286
55 3L6C MLI 0.01921 0.40283 9.14286
56 4C0X FMN 0.0005583 0.40732 9.71429
57 4PTZ FMN 0.0004876 0.45441 10.8571
58 3HP9 CF1 0.0183 0.41216 10.8571
59 1KOJ PAN 0.003176 0.40987 10.8571
60 2CXS F6P 0.003383 0.40477 10.8571
61 1WQ1 AF3 0.0147 0.41237 11.4286
62 2XBL M7P 0.006651 0.40822 11.4286
63 4BMO FMN 0.000000004403 0.58987 12
64 1G8S MET 0.0143 0.41753 12
65 3QPB R1P 0.01679 0.40096 12
66 4UP4 NDG 0.0008575 0.4749 13.1429
67 4X1B MLI 0.03353 0.40667 14.2857
68 2Q9U FMN 0.00001027 0.52181 14.8571
69 4N82 FMN 0.0000000005344 0.71581 17.1429
70 3N39 FMN 0.0000001778 0.55371 17.6471
71 1RLJ FMN 0.0000000004029 0.72119 17.9856
72 2OHH FMN 0.00001093 0.49133 19.4286
73 3IWD M2T 0.01445 0.41305 24.1935
74 1B1C FMN 0.0000000003179 0.71533 25.1429
75 1BVY FMN 0.0000000005728 0.67139 26.8571
76 3GFS FMN 0.0001197 0.4982 28.1609
77 4OXX FMN 0.0000000003097 0.71581 32.716
78 5GXU FMN 0.0000000001068 0.73565 33.7143
79 5LJI FMN 0.000000001381 0.708 37.8378
80 3FJO FMN 0.0000000003246 0.69717 39.4286
81 4HEQ FMN 0.00000000001087 0.77824 42.4658
82 3F6R FMN 0.000000001292 0.67806 42.5676
83 3KAP FMN 0.000000002625 0.64555 42.8571
Pocket No.: 2; Query (leader) PDB : 1AG9; Ligand: FMN; 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: 1ag9.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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