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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 209 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 175 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 1039 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: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 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 with APoc: 149
This union binding pocket(no: 1) in the query (biounit: 1ag9.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3LN9 FLC None
2 4LTN NAI None
3 4LTN FMN None
4 4OWK NGA None
5 3KO0 TFP None
6 3IX1 NFM 1.14286
7 6F8N NAG NAG 1.14286
8 1HGX 5GP 1.71429
9 6BYF CIT 1.76471
10 1RM8 BAT 1.77515
11 3QDW NDG 2.0979
12 3HQP FDP 2.28571
13 2OQ5 BEN 2.28571
14 4TQK NAG 2.85714
15 1V7C HEY 2.85714
16 3O8M BGC 2.85714
17 3O8M GLC 2.85714
18 3X44 PUS 2.85714
19 2B3D FAD 3.42857
20 2BDG PBZ 3.42857
21 5GVR LMR 3.42857
22 1GVF PGH 3.42857
23 2POC BG6 3.42857
24 5HV7 RBL 3.42857
25 4P83 U5P 3.42857
26 4R5M 4NO 3.42857
27 4R5M NAP 3.42857
28 1D6S PLP MET 3.42857
29 1D6S MET PLP 3.42857
30 6B74 BEN 3.42857
31 4WOH 4NP 3.61446
32 6A56 LAT 3.65854
33 5WS9 AMP 4
34 2OYS FMN 4
35 5XK9 DMA 4
36 1T57 FMN 4
37 5O4J 9KH 4
38 2AWN ADP 4
39 5IFK HPA 4
40 6C2Z P1T 4
41 5O4J SAH 4
42 1QL9 ZEN 4
43 5O4J PJL 4
44 5TP0 BRN 4.57143
45 4HNN LYS 4.57143
46 4RPL FAD 4.57143
47 1UTJ ABN 5.14286
48 1VB3 KPA 5.14286
49 2OG7 AHB 5.14286
50 5D63 FUC GLA GLA 5.14286
51 2P4Y C03 5.14286
52 3WMX THR 5.14286
53 2W5P CL8 5.36913
54 1NME 159 5.47945
55 3ITJ CIT 5.71429
56 4PPF FLC 5.71429
57 6AM8 PLT 5.71429
58 4M51 BEZ 5.71429
59 6CUZ FEV 5.71429
60 1CX9 NHP 5.71429
61 4KCT FDP 5.71429
62 6AM8 TRP 5.71429
63 6AMI TRP 5.71429
64 3VC3 C6P 5.71429
65 1L3I SAH 5.71429
66 4IF4 BEF 5.71429
67 4R81 FMN 5.71429
68 1E5D FMN 6.28571
69 4B2D FBP 6.28571
70 2O2C G6Q 6.28571
71 3QH2 3NM 6.28571
72 4QYS PLP SEP 6.28571
73 1TE2 PGA 6.28571
74 1RHC F42 ACN 6.28571
75 2FJK 13P 6.85714
76 3N9R TD3 6.85714
77 4N65 FMN 6.85714
78 4N65 AQN 6.85714
79 1M2W NAD 6.85714
80 1LJ8 NAD 6.85714
81 2X1E X1E 6.85714
82 1TLL FMN 7.42857
83 1T0I FMN 7.42857
84 3T5M AMP 7.42857
85 5E5U MLT 7.42857
86 4JBL MET 7.42857
87 5X2N ALA 7.42857
88 5B3A 0JO 7.42857
89 1KNM LAT 7.69231
90 2Z9C DTC 8
91 2Z9C FMN 8
92 1T0S BML 8
93 1PZG A3D 8
94 1Z0N BCD 8.33333
95 4H2D FMN 8.48485
96 4IP7 FBP 8.57143
97 1XVB BBX 8.57143
98 1T5B FMN 9.14286
99 1A0J BEN 9.14286
100 1X9I G6Q 9.14286
101 3L6R MLI 9.14286
102 3L6C MLI 9.14286
103 4JLS 3ZE 9.21053
104 4C0X AQN 9.71429
105 4C0X FMN 9.71429
106 5D85 P1T 10.2857
107 4PTZ FMN 10.8571
108 5MJI 7O6 10.8571
109 1KOJ PAN 10.8571
110 3HP9 CF1 10.8571
111 2CXS F6P 10.8571
112 1WQ1 AF3 11.4286
113 5LU5 M7P 11.4286
114 4BMO FMN 12
115 1G8S MET 12
116 3QPB R1P 12
117 5LMC FMN 12.5714
118 4YQE PLQ 13.1429
119 4YQE FMN 13.1429
120 4UP4 NDG 13.1429
121 4UP4 GAL NAG 13.1429
122 4DPL NAP 13.7143
123 4X1B MLI 14.2857
124 2Q9U FMN 14.8571
125 4R8L ASP 15.4286
126 2NLQ GLY 16.6667
127 6EBQ FMN 16.875
128 4N82 FMN 17.1429
129 3N39 FMN 17.6471
130 1RLJ FMN 17.9856
131 6FRN FMN 18.8571
132 2OHH FMN 19.4286
133 3IWD M2T 24.1935
134 1B1C FMN 25.1429
135 1BVY FMN 26.8571
136 3GFS FMN 28.1609
137 5VEG FMN 29.7143
138 4OXX FMN 32.716
139 5GXU FMN 33.7143
140 5FA6 NAP 36.5714
141 5FA6 FMN 36.5714
142 5FA6 FAD 36.5714
143 5LJI FMN 37.8378
144 3FJO FMN 39.4286
145 6GAQ FMN 41.5584
146 4HEQ FMN 42.4658
147 3F6R FMN 42.5676
148 6FSG FMN 42.8571
149 3KAP FMN 42.8571
Pocket No.: 2; Query (leader) PDB : 1AG9; Ligand: FMN; Similar sites found with APoc: 21
This union binding pocket(no: 2) in the query (biounit: 1ag9.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5YRI GLC GLC None
2 5NTP 98E None
3 5NIU 8YZ None
4 5LNE A2G GAL 3.04878
5 1LES GLC FRU 3.42857
6 4OUJ LBT 4
7 6A5K SAM 4
8 1I8T FAD 4
9 4GLL NAD 4
10 1RZM E4P 4.57143
11 4RPL 3UC 4.57143
12 3V2U GLA 4.57143
13 3GUZ PAF 5.14286
14 2O66 FLC 5.18518
15 3AJ6 NGA 5.71429
16 1FIW PBZ 5.71429
17 2ZE3 AKG 9.14286
18 4WEI GLC GAL 10.2857
19 1ESW ACR 10.8571
20 5DNC ASN 10.8571
21 4UP4 NAG 13.1429
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