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Receptor
PDB id Resolution Class Description Source Keywords
5K9B 1.17 Å EC: 1.-.-.- AZOTOBACTER VINELANDII FLAVODOXIN II AZOTOBACTER VINELANDII FLAVODOXIN OXIDIZED ELECTRON TRANSPORT
Ref.: ELECTROCHEMICAL AND STRUCTURAL CHARACTERIZATION OF AZOTOBACTER VINELANDII FLAVODOXIN II. PROTEIN SCI. V. 26 1984 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:204;
A:203;
A:202;
Invalid;
Part of Protein;
Invalid;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
FMN A:201;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5K9B 1.17 Å EC: 1.-.-.- AZOTOBACTER VINELANDII FLAVODOXIN II AZOTOBACTER VINELANDII FLAVODOXIN OXIDIZED ELECTRON TRANSPORT
Ref.: ELECTROCHEMICAL AND STRUCTURAL CHARACTERIZATION OF AZOTOBACTER VINELANDII FLAVODOXIN II. PROTEIN SCI. V. 26 1984 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 1YOB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 5K9B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 2WC1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1YOB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5K9B - 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 : 5K9B; Ligand: FMN; Similar sites found with APoc: 160
This union binding pocket(no: 1) in the query (biounit: 5k9b.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2NLQ GLY None
2 1JJ7 ADP None
3 3QH2 3NM None
4 1LYX PGA None
5 4IF4 BEF None
6 3NJQ NJQ 1.11111
7 4WOH 4NP 1.20482
8 4XO8 KGM 1.26582
9 5MJI 7O6 1.66667
10 5GVR LMR 1.66667
11 4DE2 DN3 2.22222
12 3QPB R1P 2.22222
13 4QS9 BGC 2.22222
14 1T57 FMN 2.22222
15 4TQK NAG 2.22222
16 3W5N RAM 2.77778
17 2Z9C FMN 2.77778
18 2Z9C DTC 2.77778
19 4PTZ FMN 2.77778
20 3HQP FDP 2.77778
21 4BLW AMP 2.77778
22 4BLW SAH 2.77778
23 2YG3 FAD 2.77778
24 1RP0 AHZ 2.77778
25 2HIM ASN 3.33333
26 4P83 U5P 3.33333
27 1WKM MET 3.33333
28 4KFU ACP 3.33333
29 5O4J SAH 3.33333
30 3IR1 MET 3.33333
31 5O4J 9KH 3.33333
32 3GXA MET 3.33333
33 5O4J PJL 3.33333
34 6AR9 3L4 3.33333
35 2B3D FAD 3.33333
36 1TLL FMN 3.88889
37 4KCT FDP 3.88889
38 3EF0 ALF 3.88889
39 2POC BG6 3.88889
40 4R8L ASP 3.88889
41 4G9N NGA 4.1958
42 6EBQ FMN 4.375
43 1RDL MMA 4.42478
44 4BWL MN9 4.44444
45 1GVF PGH 4.44444
46 4XOI GTP 4.44444
47 1TE2 PGA 4.44444
48 1BVY FMN 5
49 4LTN FMN 5
50 4LTN NAI 5
51 5IFK HPA 5
52 1FEC FAD 5
53 4JLS 3ZE 5.26316
54 6BYF CIT 5.29412
55 5WS9 AMP 5.55556
56 1G6H ADP 5.55556
57 3RC3 ANP 5.55556
58 2Y65 ADP 5.55556
59 1RYO OXL 5.55556
60 3O8M BGC 5.55556
61 3O8M GLC 5.55556
62 1BG2 ADP 5.55556
63 5C9P FUC 5.55556
64 5O2J 2PO 5.55556
65 3QDW NDG 5.59441
66 3QDY CBS 5.59441
67 3QDX CBS 5.59441
68 3QDU CBS CBS 5.59441
69 3QDV NDG 5.59441
70 3E5H GNP 5.61798
71 1FUT 2GP 5.66038
72 4B2D FBP 6.11111
73 1X9I G6Q 6.11111
74 2WZF BGC 6.11111
75 3JSX CC2 6.11111
76 3JSX FAD 6.11111
77 1HGX 5GP 6.11111
78 4RL4 PPV 6.11111
79 1T5B FMN 6.66667
80 2FJK 13P 6.66667
81 2QN6 GDP 6.66667
82 6AM8 TRP 6.66667
83 3NTD FAD 6.66667
84 6AM8 PLT 6.66667
85 1LCF OXL 6.66667
86 1RRC ADP 6.66667
87 2CXS F6P 7.22222
88 2OYS FMN 7.22222
89 5VKI THR NGA GAL NAG 7.5
90 3N39 FMN 7.77778
91 1KOJ PAN 7.77778
92 2HCJ GDP 7.77778
93 5JBQ GDP 7.77778
94 3GFS FMN 8.04598
95 2P4Y C03 8.33333
96 3GDN MXN 8.33333
97 3WCS MAN NAG 8.33333
98 2O2C G6Q 8.88889
99 2BO4 FLC 8.88889
100 1GUZ NAD 8.88889
101 5CZY SAM 8.88889
102 1WB4 SXX 8.88889
103 4DSG UDP 8.88889
104 4DSG FAD 8.88889
105 1T5C ADP 8.88889
106 2Q1W NAD 8.88889
107 4N65 FMN 8.96226
108 4N65 AQN 8.96226
109 4IP7 FBP 9.44444
110 3B6R CRN 9.44444
111 5GXU FMN 10
112 4U00 ADP 10
113 3N29 GOL 10
114 5E5U MLT 10
115 1GV0 NAD 10
116 3WGT QSC 10
117 3WGT FAD 10
118 1LFD GNP 10.3448
119 2DUR MAN MAN 10.5556
120 4X1B MLI 10.5556
121 2A8X FAD 10.5556
122 3LN9 FLC 10.7914
123 4YQE PLQ 11.1111
124 4YQE FMN 11.1111
125 4C0X AQN 11.1111
126 4C0X FMN 11.1111
127 3ITJ CIT 11.1111
128 5DNC ASN 11.1111
129 2Q9U FMN 12.2222
130 4P86 5GP 12.2222
131 3GUZ PAF 12.5
132 3N9R TD3 13.3333
133 2KIN ADP 13.3333
134 3F8D FAD 13.8889
135 1KNM LAT 15.3846
136 4PPF FLC 16.1111
137 5OVK NDP 16.6667
138 2AWN ADP 17.2222
139 3VC3 C6P 17.2222
140 1M2W NAD 17.7778
141 1LJ8 NAD 17.7778
142 5HV7 RBL 18.3333
143 3PMA SCR 20.6897
144 3I7V ATP 21.6418
145 1RLJ FMN 23.0216
146 6CUZ FEV 23.3333
147 4OXX FMN 25.3086
148 4H2D FMN 25.4545
149 4BMO FMN 26.8908
150 1B1C FMN 27.2222
151 5VEG FMN 27.5281
152 5FA6 NAP 30.5556
153 5FA6 FMN 30.5556
154 5FA6 FAD 30.5556
155 5NUL FMN 31.8841
156 3FJO FMN 35
157 5LJI FMN 36.4865
158 6GAQ FMN 42.2078
159 6FSG FMN 42.8571
160 1AKV FMN 44.2177
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