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Receptor
PDB id Resolution Class Description Source Keywords
1AKV 2 Å NON-ENZYME: TRANSPORT D95A SEMIQUINONE FLAVODOXIN MUTANT FROM D. VULGARIS DESULFOVIBRIO VULGARIS SUBSP. VULGARIS STR. HILDENBOROUGH ELECTRON TRANSPORT ELECTRON TRANSFER FLAVOPROTEIN FMN FLAVODOXIN MUTANT
Ref.: CRYSTALLOGRAPHIC INVESTIGATION OF THE ROLE OF ASPARTATE 95 IN THE MODULATION OF THE REDOX POTENTIALS OF DESULFOVIBRIO VULGARIS FLAVODOXIN. BIOCHEMISTRY V. 41 10950 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:152;
Valid;
none;
Kd = 0.0026 nM
456.344 C17 H21 N4 O9 P Cc1cc...
SO4 A:1;
A:149;
A:150;
A:151;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1AKV 2 Å NON-ENZYME: TRANSPORT D95A SEMIQUINONE FLAVODOXIN MUTANT FROM D. VULGARIS DESULFOVIBRIO VULGARIS SUBSP. VULGARIS STR. HILDENBOROUGH ELECTRON TRANSPORT ELECTRON TRANSFER FLAVOPROTEIN FMN FLAVODOXIN MUTANT
Ref.: CRYSTALLOGRAPHIC INVESTIGATION OF THE ROLE OF ASPARTATE 95 IN THE MODULATION OF THE REDOX POTENTIALS OF DESULFOVIBRIO VULGARIS FLAVODOXIN. BIOCHEMISTRY V. 41 10950 2002
Members (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5YOG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1C7E Kd = 505 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1WSB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5YOB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1J9E - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1BU5 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
8 1AKR Kd = 0.82 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1AKW Kd = 2.6 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 5YOE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1C7F Kd = 0.3 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1XT6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1XYV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 1AKQ Kd = 0.79 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1WSW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 1AZL Kd = 2.4 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 5YOC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1AKU Kd = 746 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 2FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 5FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 1AKV Kd = 0.0026 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 1J8Q - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 1XYY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 1FX1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
25 1J9G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 1AKT Kd = 3.2 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
27 1I1O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 1F4P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 4FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3KAQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3KAP Kd = 0.1 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1WSW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1AZL Kd = 2.4 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5YOC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1AKU Kd = 746 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 2FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 5FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1AKV Kd = 0.0026 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1J8Q - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1XYY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1FX1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1J9G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 1AKT Kd = 3.2 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1I1O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 1F4P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 4FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 4HEQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 3F6R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 3F6S - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 3KAQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3KAP Kd = 0.1 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5YOG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1C7E Kd = 505 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 1WSB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 5YOB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1J9E - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1BU5 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
10 1AKR Kd = 0.82 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1AKW Kd = 2.6 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 5YOE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1C7F Kd = 0.3 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 1XT6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1XYV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 1AKQ Kd = 0.79 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1WSW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1AZL Kd = 2.4 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 5YOC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 1AKU Kd = 746 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 2FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 5FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 1AKV Kd = 0.0026 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 1J8Q - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
25 1XYY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 1FX1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
27 1J9G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 1AKT Kd = 3.2 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 1I1O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
30 1F4P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
31 4FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
32 6FT1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
33 6FSG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
34 6FSI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
35 3NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
36 2FAX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
37 5NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
38 2FLV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
39 4NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
40 1FVX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
41 2FVX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
42 1FLN - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
43 6NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
44 2FDX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
45 5NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
46 2FOX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
47 1FLD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
48 1FLA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
49 6GAQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50 4HEQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
51 3F6R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
52 3F6S - 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 : 1AKV; Ligand: FMN; Similar sites found with APoc: 160
This union binding pocket(no: 1) in the query (biounit: 1akv.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1G8S MET None
2 4WZ6 ATP None
3 1PTR PRB None
4 3RGQ 5P5 None
5 6E8I PTR None
6 1RM8 BAT None
7 1Z0N BCD None
8 6EBQ FMN 1.36054
9 1KQR MNA 1.36054
10 4CUB GAL NAG 2.04082
11 4G86 BNT 2.04082
12 4C0X AQN 2.72109
13 4C0X FMN 2.72109
14 3SVL FMN 2.72109
15 3HQP FDP 2.72109
16 2W5P CL8 2.72109
17 3RC3 ANP 2.72109
18 2PZE ATP 2.72109
19 1DNP MHF 2.72109
20 4RHS SIA SIA GAL 3.27869
21 4LTN NAI 3.40136
22 1PVS 7HP 3.40136
23 4LTN FMN 3.40136
24 5IFK HPA 3.40136
25 2J5V PCA 3.40136
26 2FJK 13P 3.40136
27 2CBZ ATP 3.40136
28 1UDH URA 3.40136
29 5MRH Q9Z 3.40136
30 1T5C ADP 4.08163
31 6D3U 83Y BDP 83Y GCD 4.08163
32 1X9I G6Q 4.08163
33 4O48 ASP 4.08163
34 5MJI 7O6 4.08163
35 3P4X ADP 4.08163
36 1GOJ ADP 4.08163
37 3L6C MLI 4.08163
38 2D2F ADP 4.7619
39 3GFS FMN 4.7619
40 2Q9U FMN 4.7619
41 4PTZ FMN 4.7619
42 2O2C G6Q 4.7619
43 3S2Y FMN 4.7619
44 1RRC ADP 4.7619
45 4IF4 BEF 4.7619
46 1L5Y BEF 4.7619
47 2CXS F6P 4.7619
48 2GDJ ANP 4.7619
49 4JBL MET 4.7619
50 4FRZ ADP 4.7619
51 3ROE THM 4.90566
52 1BG2 ADP 5.44218
53 4X1B MLI 5.44218
54 1VMK GUN 5.44218
55 4LO2 GAL BGC 5.44218
56 4JLS 3ZE 5.44218
57 4R5M NAP 5.44218
58 4R5M 4NO 5.44218
59 3QH2 3NM 5.44218
60 5A2Z GTP 5.44218
61 4OWK NGA 5.7971
62 4WOH 4NP 6.12245
63 2Z9C DTC 6.80272
64 2Z9C FMN 6.80272
65 2KIN ADP 6.80272
66 2VDF OCT 6.80272
67 2OG2 MLI 6.80272
68 4B2D FBP 6.80272
69 3B9Q MLI 6.80272
70 3NHB ADP 6.80272
71 5I8F ML1 6.80272
72 2XT3 ADP 6.80272
73 6BYF CIT 6.80272
74 2NCD ADP 6.80272
75 1BO4 COA 6.80272
76 5LV1 78T 7.48299
77 1CX9 NHP 7.48299
78 3LTW HLZ 7.48299
79 4BMO FMN 7.56302
80 3H4S ADP 8.14815
81 5HV7 RBL 8.16327
82 4PPF FLC 8.16327
83 5FPE 3TR 8.16327
84 1T5B FMN 8.16327
85 2F6U CIT 8.16327
86 2W58 ADP 8.16327
87 2VMG MBG 8.16327
88 2POC BG6 8.17439
89 1E5D FMN 8.84354
90 5BSH PRO 8.84354
91 3I7S PYR 8.84354
92 3L6R MLI 8.84354
93 5XK9 DMA 8.84354
94 3ITJ CIT 9.52381
95 1ESW ACR 9.52381
96 5YV5 ADP 9.52381
97 6A20 ADP 9.52381
98 1YQT ADP 9.52381
99 1PSC EBP 9.52381
100 1WQ1 AF3 9.52381
101 6AR9 3L4 9.52381
102 5LMC FMN 10.2041
103 1XX6 ADP 10.2041
104 2AWN ADP 10.2041
105 5LU5 M7P 10.2041
106 5NDB 8TW 10.8844
107 5E5U MLI 10.8844
108 1KC7 PPR 10.8844
109 4R81 FMN 10.8844
110 6BU0 IHP 11.4504
111 6FRN FMN 11.4634
112 3LN9 FLC 11.5108
113 4N65 FMN 11.5646
114 4N65 AQN 11.5646
115 3LRE ADP 11.5646
116 4PYA 2X3 11.5646
117 3N9R TD3 11.5646
118 2F5X ASP 12.2449
119 4HE2 AMP 12.2449
120 2BES RES 12.2449
121 4YQE PLQ 12.9252
122 4YQE FMN 12.9252
123 5MB4 NDG 12.9252
124 5T85 44G 12.9252
125 3T5M AMP 12.9252
126 4N82 FMN 13.6054
127 1U0J ADP 13.6054
128 2Y65 ADP 13.6054
129 4TWL ASC 13.6054
130 1T0I FMN 14.2857
131 1KOJ PAN 14.966
132 4NAE 1GP 15.6463
133 4KFU ACP 16.3265
134 6AM8 TRP 17.6871
135 4IP7 FBP 18.3673
136 3DC4 ADP 18.3673
137 2VVG ADP 18.3673
138 4KCT FDP 19.0476
139 4YJ1 ADP 19.0476
140 2OHH FMN 22.449
141 4CP8 MLI 23.8095
142 1RLJ FMN 24.4604
143 1TLL FMN 24.4898
144 4IVN BMX 24.4898
145 3N39 FMN 25.1701
146 3IWD M2T 26.4706
147 1B74 DGN 27.2109
148 4H2D FMN 32.6531
149 2WC1 FMN 36.7347
150 3FJO FMN 36.7347
151 1BVY FMN 38.7755
152 5VEG FMN 39.4558
153 5GXU FMN 40.8163
154 5LJI FMN 44.2177
155 5K9B FMN 44.2177
156 5FA6 NAP 45.5782
157 5FA6 FMN 45.5782
158 5FA6 FAD 45.5782
159 1B1C FMN 46.9388
160 4OXX FMN 48.9796
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