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Receptor
PDB id Resolution Class Description Source Keywords
3KAP 2.05 Å EC: 1.-.-.- FLAVODOXIN FROM DESULFOVIBRIO DESULFURICANS ATCC 27774 (OXID DESULFOVIBRIO DESULFURICANS SUBSP. DESULFURICANS STR. ATCC 27774 FLAVODOXIN SULFATE-REDUCING BACTERIA ELECTRON TRANSPORT FLAVOPROTEIN FMN TRANSPORT
Ref.: CRYSTAL STRUCTURE OF FLAVODOXIN FROM DESULFOVIBRIO DESULFURICANS ATCC 27774 IN TWO OXIDATION STATES EUR.J.BIOCHEM. V. 239 190 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:150;
Valid;
none;
Kd = 0.1 nM
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KAP 2.05 Å EC: 1.-.-.- FLAVODOXIN FROM DESULFOVIBRIO DESULFURICANS ATCC 27774 (OXID DESULFOVIBRIO DESULFURICANS SUBSP. DESULFURICANS STR. ATCC 27774 FLAVODOXIN SULFATE-REDUCING BACTERIA ELECTRON TRANSPORT FLAVOPROTEIN FMN TRANSPORT
Ref.: CRYSTAL STRUCTURE OF FLAVODOXIN FROM DESULFOVIBRIO DESULFURICANS ATCC 27774 IN TWO OXIDATION STATES EUR.J.BIOCHEM. V. 239 190 1996
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 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....
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 : 3KAP; Ligand: FMN; Similar sites found with APoc: 178
This union binding pocket(no: 1) in the query (biounit: 3kap.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3B5J 12D None
2 5WHT SIA GAL GLC None
3 2ZFZ ARG None
4 1NU4 MLA None
5 4C0X AQN None
6 4C0X FMN None
7 1JI0 ATP None
8 4WOH 4NP None
9 3QH2 3NM 1.36054
10 3WUC GLC GAL 1.45985
11 1G6H ADP 2.04082
12 3RC3 ANP 2.72109
13 3T5M AMP 2.72109
14 4X8O AP5 2.72109
15 4D42 NAP 2.72109
16 4D42 W0I 2.72109
17 3LN9 FLC 2.8777
18 1DCP HBI 2.88462
19 4ISS TAR 3.40136
20 1VB3 KPA 3.40136
21 1CZA G6P 3.40136
22 1RYD GLC 3.40136
23 1OHE ACE ALA SEP PRO 3.40136
24 1R0X ATP 3.40136
25 2D2F ADP 4.08163
26 4KCT FDP 4.08163
27 1XX6 ADP 4.08163
28 4X1B MLI 4.08163
29 5JVB 2PO 4.08163
30 3HQP OXL 4.08163
31 3COB ADP 4.08163
32 1T5B FMN 4.08163
33 3HQP FDP 4.08163
34 5LV1 78T 4.08163
35 1F9V ADP 4.08163
36 6G5J EM8 4.08163
37 3FIU POP 4.08163
38 5NDB 8TW 4.08163
39 4WQQ MAN 4.25532
40 4GYS MLI 4.7619
41 2Z9C DTC 4.7619
42 6A20 ADP 4.7619
43 2Z9C FMN 4.7619
44 2XT3 ADP 4.7619
45 4N65 AQN 4.7619
46 6AMI TRP 4.7619
47 4N65 FMN 4.7619
48 1KOJ PAN 4.7619
49 4YJ1 ADP 4.7619
50 16PK BIS 4.7619
51 1B0U ATP 4.7619
52 4IP7 FBP 4.7619
53 2ZR9 DTP 4.7619
54 3V0H I3P 4.7619
55 3HCH RSM 4.79452
56 1RRC ADP 5.44218
57 2VVG ADP 5.44218
58 3SVL FMN 5.44218
59 2PZE ATP 5.44218
60 1GOJ ADP 5.44218
61 5YV5 ADP 5.44218
62 3DC4 ADP 5.44218
63 3GFS FMN 5.44218
64 1YQT ADP 5.44218
65 1WQ1 AF3 5.44218
66 6AM8 PLT 5.44218
67 6AM8 TRP 5.44218
68 1KOL NAD 5.44218
69 1HTW ADP 5.44218
70 5ZBC FAD 5.44218
71 5FPE 3TR 5.44218
72 4BMO FMN 5.88235
73 1T5C ADP 6.12245
74 4KFU ACP 6.12245
75 4LTN NAI 6.12245
76 4LTN FMN 6.12245
77 5O2J 2PO 6.12245
78 4IVN BMX 6.12245
79 3HP9 CF1 6.12245
80 6CUZ FEV 6.12245
81 6HKE LMR 6.12245
82 5ZXD ATP 6.12245
83 2KIN ADP 6.80272
84 4U00 ADP 6.80272
85 2G50 PYR 6.80272
86 4CP8 MLI 6.80272
87 2GDJ ANP 6.80272
88 4LY9 S6P 6.80272
89 6BYF CIT 6.80272
90 2CXS F6P 6.80272
91 5LU5 M7P 6.80272
92 2Y65 ADP 7.48299
93 4B2D FBP 7.48299
94 2F5X ASP 7.48299
95 2NCD ADP 7.48299
96 5MJI 7O6 7.48299
97 4PYA 2X3 7.48299
98 1MXG ACR 7.48299
99 5HV7 RBL 8.16327
100 1CX9 NHP 8.16327
101 2O2C G6Q 8.16327
102 4YMU ATP 8.16327
103 1X9I G6Q 8.16327
104 2W58 ADP 8.16327
105 5TSH ADP 8.16327
106 5JQ1 ZPF 8.27586
107 6EBQ FMN 8.84354
108 1JJ7 ADP 8.84354
109 1RYO OXL 8.84354
110 3S6X SIA GAL BGC 8.84354
111 1ESW ACR 8.84354
112 2C6Q NDP 8.84354
113 1V8K ANP 8.84354
114 5WS9 OXL 9.52381
115 5E5U MLI 9.52381
116 5WS9 AMP 9.52381
117 3EWA ANP 9.52381
118 4Z7X 3CX 9.52381
119 2F6U CIT 9.52381
120 4H2D FMN 9.69697
121 1BG2 ADP 10.2041
122 3LRE ADP 10.2041
123 1KOR ANP 10.2041
124 4AMV F6R 10.2041
125 3F81 STT 10.2041
126 3ZFD ANP 10.2041
127 1KOR ARG 10.2041
128 1LOJ URI 10.3448
129 1LOJ U 10.3448
130 1LYX PGA 10.8844
131 2CBZ ATP 10.8844
132 2WPB ZZI 10.8844
133 5BSH PRO 11.5646
134 1GPJ CIT 11.5646
135 5BYK OAQ 11.5646
136 5BYK A3P 11.5646
137 4JLS 3ZE 12.2449
138 3H4S ADP 12.2449
139 4FRZ ADP 12.2449
140 5X2N ALA 12.2449
141 3L6C MLI 12.2449
142 1G8S MET 12.9252
143 4WZ6 ATP 12.9252
144 2J5V PCA 12.9252
145 3ITJ CIT 13.6054
146 2E5V FAD 14.2857
147 3N39 FMN 14.966
148 4HE2 AMP 14.966
149 1LVK MNT BEF 14.966
150 4R2I ANP 15.6463
151 2AWN ADP 17.6871
152 3VPB GLU 17.6871
153 3KJS NAP 18.3673
154 4PTZ FMN 19.0476
155 2POC BG6 19.0476
156 1RLJ FMN 19.4245
157 1LCF OXL 21.0884
158 4PPF FLC 21.7687
159 1TLL FMN 23.8095
160 2OG2 MLI 23.8095
161 3B9Q MLI 23.8095
162 4YQE FMN 29.932
163 4YQE PLQ 29.932
164 3FJO FMN 31.2925
165 5GXU FMN 34.6939
166 2Q9U FMN 34.6939
167 5FA6 NAP 38.7755
168 5FA6 FAD 38.7755
169 5FA6 FMN 38.7755
170 2FCR FMN 39.4558
171 4OXX FMN 40.1361
172 1B1C FMN 40.1361
173 2WC1 FMN 40.8163
174 1AG9 FMN 42.8571
175 1BVY FMN 44.2177
176 1OBV FMN 45.5782
177 5LJI FMN 46.9388
178 5VEG FMN 48.2993
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