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Receptor
PDB id Resolution Class Description Source Keywords
3OIX 2.4 Å EC: 1.3.98.1 CRYSTAL STRUCTURE OF THE PUTATIVE DIHYDROOROTATE DEHYDROGENA STREPTOCOCCUS MUTANS STREPTOCOCCUS MUTANS TIM BARREL OXIDOREDUCTASE
Ref.: STRUCTURE OF THE PUTATIVE DIHYDROOROTATE DEHYDROGEN STREPTOCOCCUS MUTANS ACTA CRYSTALLOGR.,SECT.F V. 67 182 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:400;
B:400;
C:400;
D:400;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
GOL A:500;
B:500;
C:500;
D:500;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OIX 2.4 Å EC: 1.3.98.1 CRYSTAL STRUCTURE OF THE PUTATIVE DIHYDROOROTATE DEHYDROGENA STREPTOCOCCUS MUTANS STREPTOCOCCUS MUTANS TIM BARREL OXIDOREDUCTASE
Ref.: STRUCTURE OF THE PUTATIVE DIHYDROOROTATE DEHYDROGEN STREPTOCOCCUS MUTANS ACTA CRYSTALLOGR.,SECT.F V. 67 182 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3OIX - 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 1 families.
1 3OIX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3C3N - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2E6D - FUM C4 H4 O4 C(=C/C(=O)....
3 4WZH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1JQX Kd = 95 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
5 1JQV Kd = 117 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
6 2DOR - ORO C5 H4 N2 O4 C1=C(NC(=O....
7 1DOR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1JRB Kd = 1450 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
9 1JUE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1OVD Kd = 7.6 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
11 1JRC Kd = 44 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
12 2BX7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 2BSL Kd = 8 uM DHB C7 H6 O4 c1cc(c(cc1....
14 1JUB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 4EF8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 3MJY Ki = 82.8 uM IJZ C5 H5 N3 O4 C1(=C(NC(=....
17 4EF9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 3MHU Ki = 212.93 uM EJZ C5 H3 N3 O6 C1(=C(NC(=....
19 3TQ0 - FUM C4 H4 O4 C(=C/C(=O)....
20 2B4G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 5XFV Kd = 0.000000012 uM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 3OIX - 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 : 3OIX; Ligand: FMN; Similar sites found with APoc: 205
This union binding pocket(no: 1) in the query (biounit: 3oix.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5O0Z 9GB None
2 2GOU FMN 1.44928
3 2OEM 1AE 1.44928
4 4YMZ 13P 1.59363
5 5IFK HPA 1.60256
6 4NTM 2K8 1.65289
7 4UTU LRY 1.73913
8 4K91 SIN 1.73913
9 4UTW RFW 1.73913
10 4XP7 FNR 2.02899
11 4PPF FLC 2.02899
12 5KJW 53C 2.02899
13 3GLC R5P 2.0339
14 2F6U CIT 2.13675
15 3W9Z FMN 2.17391
16 4NAE 1GP 2.22222
17 5C9P FUC 2.31884
18 1WDI CIT 2.31884
19 1ONX ASP 2.31884
20 2WW4 ADP 2.31884
21 2H8Z 8CM 2.31884
22 2H8Z FMN 2.31884
23 5ENZ UDP 2.31884
24 3KRU FMN 2.33236
25 4BI7 PGA 2.33463
26 1I7Q PYR 2.59067
27 4N02 FNR 2.6087
28 4TMC FMN 2.6087
29 4TMC HBA 2.6087
30 3ATY FMN 2.6087
31 3ESS 18N 2.6087
32 4IP7 FLC 2.89855
33 3N9R TD3 2.9316
34 4HE2 AMP 2.95858
35 2JK0 ASP 3.07692
36 4CW5 FMN 3.0837
37 1D1Q 4NP 3.10559
38 5W6Y TRP 3.16456
39 3EXS 5RP 3.16742
40 1FDJ 13P 3.18841
41 1PS9 FMN 3.18841
42 4A3U FMN 3.18841
43 4TQK NAG 3.18841
44 5WS9 OXL 3.18841
45 4V15 PLP 3.18841
46 2FJK 13P 3.27869
47 1TL2 NDG 3.38983
48 1VYP FMN 3.47826
49 1VYP TNF 3.47826
50 3SCH TB6 3.53535
51 1QDS PGA 3.58566
52 1TRD PGH 3.6
53 2YIP YIO 3.62319
54 1SW0 PGA 3.62903
55 2Q3R FMN 3.76812
56 6BKA FMN 3.76812
57 1PVN MZP 3.76812
58 1ME8 RVP 3.76812
59 5JBX MLI 3.83142
60 1GVF PGH 3.84615
61 1P4C FMN 4.05797
62 6BFG FMN 4.05797
63 2OO0 PLP 4.05797
64 5H4S RAM 4.22535
65 4C1W SLT 4.25532
66 5OCS FMN 4.34783
67 3BW2 FMN 4.34783
68 4JIQ FMN 4.34783
69 4JIQ 1L5 4.34783
70 1ICP FMN 4.34783
71 3HQP FDP 4.34783
72 3AXK NDP 4.34783
73 1Y13 BIO 4.41989
74 5YRV 5AD 4.5
75 2GJN NIS 4.57317
76 2GJN FMN 4.57317
77 3A75 GLU 4.63768
78 5TE1 7A2 4.63768
79 4D1J DGJ 4.63768
80 3KDN CAP 4.63768
81 1Z48 FMN 4.73373
82 1Z44 FMN 4.73373
83 1Z41 FMN 4.73373
84 1Z42 FMN 4.73373
85 1BO4 COA 4.7619
86 2OL1 UMP 4.7619
87 2Z6I FMN 4.81928
88 1LYX PGA 4.83871
89 4I9A NCN 4.86111
90 5J5R 6G1 4.88432
91 5J5R IMP 4.88432
92 1KBJ FMN 4.92754
93 1KBI FMN 4.92754
94 1KBI PYR 4.92754
95 2EFX NFA 4.92754
96 3QH2 3NM 4.97738
97 1Y2F WAI 5.03597
98 4PU6 ASP 5.07614
99 2Z6J FMN 5.12048
100 1OFD AKG 5.21739
101 1OFD FMN 5.21739
102 2AJ4 GLA 5.21739
103 4USF 6UI 5.26316
104 1M26 GAL A2G 5.26316
105 3ISN EDM 5.38642
106 3B0P FMN 5.50725
107 3HF3 FMN 5.50725
108 2C6Q NDP 5.50725
109 2C6Q IMP 5.50725
110 2YPI PGA 5.66802
111 2R14 TXD 5.7971
112 2R14 FMN 5.7971
113 4AF0 IMP 5.7971
114 4IXH IMP 5.7971
115 2BES RES 5.81395
116 3BP1 GUN 5.86207
117 1NE7 AGP 5.88235
118 2IMG MLT 5.96026
119 4CUB GAL NAG 6.01093
120 5EYW PGA 6.0241
121 4O48 ASP 6.0241
122 2W5P CL8 6.04027
123 4Z87 5GP 6.08696
124 4Z0G 5GP 6.08696
125 2HIM ASP 6.08696
126 2JDU MFU 6.08696
127 4A34 FUL 6.12245
128 2RDT FMN 6.37681
129 4M5P FMN 6.37681
130 2RDT 2RD 6.37681
131 1Q6O LG6 6.48148
132 4K7O EKZ 6.54762
133 3G5N PB2 6.66667
134 5AHM IMP 6.66667
135 1TIQ COA 6.66667
136 5A5W GUO 6.71937
137 4RW3 IPD 6.95364
138 1OYB FMN 7
139 1OYB HBA 7
140 3TAO PGH 7.11611
141 1VHN FMN 7.2327
142 5TCI MLI 7.24638
143 1ZFJ IMP 7.24638
144 6BVE PGA 7.34694
145 4EWN 0VR 7.50988
146 3DGB MUC 7.53623
147 5GVH FMN 7.64331
148 4JGT PYR 7.69231
149 2HSA FMN 7.82609
150 6DVH FMN 7.82609
151 1APZ ASP 8.02469
152 1XXR MAN 8.07453
153 5ZZA LAB 8.26446
154 2BTM PGA 8.33333
155 4Q4K FMN 8.4058
156 2Y88 2ER 8.60656
157 3LA3 2FT 8.64198
158 1CX9 NHP 8.95522
159 2PP3 LGT 8.98551
160 4JEJ 1GP 9.01639
161 1DFO FFO 9.27536
162 5AHN IMP 9.56522
163 2Q3O FMN 9.56522
164 1TB3 FMN 9.56522
165 4QNW FMN 9.85507
166 1M5W DXP 9.87654
167 4NTK ZSP 9.91736
168 2NLI LAC 11.0145
169 2NLI FMN 11.0145
170 2PW0 TRC 11.0145
171 2QMC GTB 11.1702
172 1AL8 FMN 11.3043
173 1AL8 DHP 11.3043
174 1SQL GUN 12.3288
175 5CSS G3P 12.3894
176 1XXA ARG 12.8205
177 3A76 SPD 13.0682
178 3O5N BR0 13.3929
179 5W97 CHD 13.5593
180 5ZCO CHD 13.5593
181 2ZRU FMN 13.6232
182 2FLI DX5 13.6364
183 6BSX E7S 14.0449
184 3OVR 5SP 14.9123
185 1H5R THM 15.0171
186 4FGC PQ0 15.1515
187 2WCV FUC 16.4286
188 1NBU PH2 16.8067
189 2XN5 FUN 17.1429
190 4IGH 1EA 18.5507
191 4IGH ORO 18.5507
192 4IGH FMN 18.5507
193 1UUO FMN 24.6377
194 1UUO BRF 24.6377
195 1UUO ORO 24.6377
196 1GTE FMN 28.9855
197 1GTE IUR 28.9855
198 1TV5 FMN 30.6998
199 1TV5 ORO 30.6998
200 1F76 FMN 36.3095
201 4ORM 2V6 39.4203
202 4ORM ORO 39.4203
203 4ORM FMN 39.4203
204 1EP2 FMN 42.4437
205 1EP2 ORO 42.4437
Pocket No.: 2; Query (leader) PDB : 3OIX; Ligand: FMN; Similar sites found with APoc: 14
This union binding pocket(no: 2) in the query (biounit: 3oix.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3O2K DST 2.31884
2 2RI1 GLP 2.55319
3 3G6M CFF 3.47826
4 3E3U NVC 3.5533
5 4XDA RIB 3.55987
6 4AOA IK2 6.08696
7 6FLZ MMA 6.25
8 4LRJ ANP 6.50888
9 5O0X FAD 6.52921
10 4M26 AKG 7.24638
11 3CTL S6P 7.35931
12 3AD8 NAD 9.85507
13 4GV8 DUP 10.6509
14 4FL0 PLP 11.8841
Pocket No.: 3; Query (leader) PDB : 3OIX; Ligand: FMN; Similar sites found with APoc: 30
This union binding pocket(no: 3) in the query (biounit: 3oix.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4JLZ UTP 1.15942
2 3WGC PLG 2.05279
3 5EXA 5SO 2.17391
4 2G50 PYR 2.31884
5 5JIB OIA 2.37389
6 2VSS V55 2.89855
7 3LL5 IP8 3.21285
8 6G47 SIA 3.82775
9 4K55 H6P 4.03226
10 1Q19 SSC 4.34783
11 5KBE IPH 4.36681
12 1V1A ADP 4.53074
13 1PVS 7HP 4.96454
14 4A59 AMP 5.21739
15 4AKB GAL 5.26316
16 3CF6 SP1 5.38922
17 1P4V GLY 5.76271
18 3ZZH NLG 6.18893
19 3NW7 LGV 6.18893
20 5TQZ GLC 6.66667
21 1T9D P22 6.66667
22 5MB4 NAG 6.95652
23 5A2Z GTP 7.24638
24 5ZI9 FLC 7.30769
25 3AI3 SOE 9.12547
26 3G89 AMP 9.23695
27 4RYV ZEA 9.67742
28 2QX0 PH2 10.6918
29 5AJU RP5 13.1387
30 4BXF AKG 36.8421
Pocket No.: 4; Query (leader) PDB : 3OIX; Ligand: FMN; Similar sites found with APoc: 7
This union binding pocket(no: 4) in the query (biounit: 3oix.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3I7S PYR 1.71233
2 1DDU DDU 3.01887
3 1SO0 GAL 3.19767
4 5K21 6QF 3.5461
5 3VGL ANP 4.04984
6 3T4L ZEA 8.51852
7 1VKF CIT 15.9574
Pocket No.: 5; Query (leader) PDB : 3OIX; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3oix.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3OIX; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3oix.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3OIX; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3oix.bio3) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3OIX; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3oix.bio3) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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