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 2 families.
1 3OIX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 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 3OIX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 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: 145
This union binding pocket(no: 1) in the query (biounit: 3oix.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YMZ 13P 0.0007806 0.47902 1.59363
2 5IFK HPA 0.01793 0.41571 1.60256
3 4UTU LRY 0.001969 0.44392 1.73913
4 4K91 SIN 0.00649 0.43433 1.73913
5 4UTW RFW 0.003284 0.42932 1.73913
6 4XP7 FNR 0.0001176 0.48514 2.02899
7 4PPF FLC 0.006843 0.44175 2.02899
8 5KJW 53C 0.02533 0.40638 2.02899
9 3GLC R5P 0.01687 0.40363 2.0339
10 2F6U CIT 0.002372 0.46017 2.13675
11 3W9Z FMN 0.0002649 0.46966 2.17391
12 4NAE 1GP 0.0002869 0.51629 2.22222
13 1ONX ASP 0.02572 0.40632 2.31884
14 1WDI CIT 0.02862 0.40573 2.31884
15 4BI7 PGA 0.001329 0.46736 2.33463
16 4N02 FNR 0.00002263 0.49799 2.6087
17 4TMC FMN 0.0002036 0.46127 2.6087
18 4TMC HBA 0.000436 0.43747 2.6087
19 3ATY FMN 0.0008985 0.42519 2.6087
20 3ESS 18N 0.03037 0.40121 2.6087
21 3N9R TD3 0.0207 0.40305 2.9316
22 2JK0 ASP 0.02244 0.41085 3.07692
23 4CW5 FMN 0.00004032 0.46294 3.0837
24 1D1Q 4NP 0.03039 0.40733 3.10559
25 3EXS 5RP 0.002795 0.44601 3.16742
26 1PS9 FMN 0.0004318 0.43996 3.18841
27 4A3U FMN 0.000543 0.43027 3.18841
28 4V15 PLP 0.01906 0.40106 3.18841
29 2FJK 13P 0.01536 0.40948 3.27869
30 1VYP TNF 0.001166 0.4207 3.47826
31 1VYP FMN 0.001281 0.41367 3.47826
32 1QDS PGA 0.001311 0.4622 3.58566
33 1TRD PGH 0.003433 0.43697 3.6
34 1SW0 PGA 0.001351 0.45643 3.62903
35 2Q3R FMN 0.00006994 0.48997 3.76812
36 4XL8 MNA 0.01596 0.41728 3.82775
37 5JBX MLI 0.01755 0.41501 3.83142
38 1GVF PGH 0.01729 0.41535 3.84615
39 2OO0 PLP 0.01108 0.40503 4.05797
40 1P4C FMN 0.0008127 0.40036 4.05797
41 4C1W SLT 0.007878 0.4303 4.25532
42 5OCS FMN 0.0002255 0.47273 4.34783
43 4JIQ 1L5 0.0002173 0.44345 4.34783
44 4JIQ FMN 0.0002173 0.44345 4.34783
45 3BW2 FMN 0.0001476 0.43053 4.34783
46 1ICP FMN 0.0002254 0.42584 4.34783
47 3HQP FDP 0.01619 0.41684 4.34783
48 3AXK NDP 0.01381 0.40061 4.34783
49 1Y13 BIO 0.01233 0.41846 4.41989
50 2GJN FMN 0.000251 0.44257 4.57317
51 2GJN NIS 0.0002482 0.43312 4.57317
52 3A75 GLU 0.002488 0.46171 4.63768
53 5TE1 7A2 0.01906 0.40885 4.63768
54 4D1J DGJ 0.02226 0.40693 4.63768
55 1Z42 FMN 0.0001375 0.50407 4.73373
56 1Z48 FMN 0.0001839 0.48675 4.73373
57 1Z41 FMN 0.0002182 0.48335 4.73373
58 1Z44 FMN 0.0003025 0.48209 4.73373
59 2OL1 UMP 0.01041 0.40628 4.7619
60 2Z6I FMN 0.00009316 0.47531 4.81928
61 1LYX PGA 0.0015 0.44946 4.83871
62 4I9A NCN 0.005488 0.41535 4.86111
63 1KBJ FMN 0.00009796 0.45711 4.92754
64 1KBI PYR 0.0001573 0.44303 4.92754
65 3QH2 3NM 0.006062 0.43903 4.97738
66 1Y2F WAI 0.01886 0.40557 5.03597
67 4PU6 ASP 0.01784 0.41463 5.07614
68 2Z6J FMN 0.0000693 0.44521 5.12048
69 1OFD AKG 0.000091 0.42152 5.21739
70 1OFD FMN 0.0001106 0.4099 5.21739
71 2AJ4 GLA 0.02303 0.40883 5.21739
72 4USF 6UI 0.01333 0.40857 5.26316
73 1M26 GAL A2G 0.03389 0.40306 5.26316
74 3ISN EDM 0.0147 0.40908 5.38642
75 3B0P FMN 0.000009635 0.54548 5.50725
76 3HF3 FMN 0.0002351 0.44981 5.50725
77 2C6Q IMP 0.00323 0.40374 5.50725
78 2YPI PGA 0.003848 0.43917 5.66802
79 4AF0 IMP 0.001315 0.42778 5.7971
80 2R14 FMN 0.0005314 0.42236 5.7971
81 4IXH IMP 0.003327 0.40795 5.7971
82 3BP1 GUN 0.0134 0.4218 5.86207
83 2IMG MLT 0.01769 0.41365 5.96026
84 4CUB GAL NAG 0.01876 0.41122 6.01093
85 5EYW PGA 0.001646 0.46267 6.0241
86 4O48 ASP 0.01295 0.4232 6.0241
87 2W5P CL8 0.03601 0.40235 6.04027
88 2RDT FMN 0.0002031 0.44506 6.37681
89 4M5P FMN 0.0006236 0.44505 6.37681
90 2RDT 2RD 0.0003206 0.41266 6.37681
91 1Q6O LG6 0.0121 0.40327 6.48148
92 4K7O EKZ 0.006756 0.43677 6.54762
93 1TIQ COA 0.01324 0.40499 6.66667
94 4RW3 IPD 0.02078 0.40693 6.95364
95 1OYB FMN 0.0003649 0.4469 7
96 1OYB HBA 0.0004937 0.4243 7
97 3TAO PGH 0.0007386 0.47445 7.11611
98 1VHN FMN 0.0002409 0.49239 7.2327
99 5TCI MLI 0.001186 0.47947 7.24638
100 1ZFJ IMP 0.007232 0.40324 7.24638
101 4EWN 0VR 0.004424 0.42338 7.50988
102 3DGB MUC 0.01964 0.40043 7.53623
103 4JGT PYR 0.005115 0.43092 7.69231
104 2HSA FMN 0.00004848 0.44964 7.82609
105 1XXR MAN 0.01754 0.4152 8.07453
106 2BTM PGA 0.001242 0.46884 8.33333
107 4Q4K FMN 0.0001056 0.47262 8.4058
108 3LA3 2FT 0.02559 0.40724 8.64198
109 4JEJ 1GP 0.0002772 0.48946 9.01639
110 1TB3 FMN 0.0002373 0.46493 9.56522
111 2Q3O FMN 0.0003967 0.4493 9.56522
112 4QNW FMN 0.0001666 0.46922 9.85507
113 1M5W DXP 0.0219 0.40998 9.87654
114 4NTK ZSP 0.005105 0.42867 9.91736
115 2NLI FMN 0.0006556 0.43658 11.0145
116 2NLI LAC 0.0007407 0.41384 11.0145
117 2PW0 TRC 0.01701 0.41137 11.0145
118 2QMC GTB 0.01065 0.41736 11.1702
119 1AL8 FMN 0.0002556 0.45317 11.3043
120 1AL8 DHP 0.0005262 0.40798 11.3043
121 1SQL GUN 0.009513 0.42677 12.3288
122 5CSS G3P 0.001552 0.46397 12.3894
123 1XXA ARG 0.0268 0.40539 12.8205
124 3O5N BR0 0.02425 0.40799 13.3929
125 2ZRU FMN 0.0001097 0.40761 13.6232
126 2FLI DX5 0.0008753 0.43884 13.6364
127 3OVR 5SP 0.001819 0.42195 14.9123
128 2XN5 FUN 0.009505 0.41979 17.1429
129 4IGH FMN 0.00000000008782 0.44914 18.5507
130 4IGH ORO 0.00000000008782 0.44914 18.5507
131 4IGH 1EA 0.00000000008782 0.44914 18.5507
132 1UUO ORO 0.00000000009031 0.48609 24.6377
133 1UUO FMN 0.00000000009031 0.48609 24.6377
134 1UUO BRF 0.0000000001062 0.47604 24.6377
135 1GTE FMN 0.00000000004971 0.60498 28.9855
136 1GTE IUR 0.00000000004971 0.60498 28.9855
137 1TV5 FMN 0.000000000000424 0.75621 30.6998
138 1TV5 ORO 0.000631 0.4959 30.6998
139 1F76 FMN 0.000000000006215 0.7293 36.3095
140 1F76 ORO 0.00307 0.4678 36.3095
141 4ORM ORO 0.00000000001076 0.83326 39.4203
142 4ORM FMN 0.00000000001076 0.83326 39.4203
143 4ORM 2V6 0.00000000001076 0.83326 39.4203
144 1EP2 FMN 0.000000000001126 0.72776 42.4437
145 1EP2 ORO 0.00000000000301 0.64194 42.4437
Pocket No.: 2; Query (leader) PDB : 3OIX; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3oix.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3OIX; Ligand: FMN; Similar sites found: 21
This union binding pocket(no: 3) in the query (biounit: 3oix.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JLZ UTP 0.03744 0.41119 1.15942
2 3WGC PLG 0.01299 0.40183 2.05279
3 5DA3 58V 0.01052 0.41762 2.26415
4 3O2K DST 0.01097 0.42565 2.31884
5 2G50 PYR 0.01302 0.42123 2.31884
6 2WW4 ADP 0.01475 0.40645 2.31884
7 2RI1 GLP 0.03711 0.40213 2.55319
8 4IP7 FLC 0.0306 0.40236 2.89855
9 3LL5 IP8 0.02381 0.40525 3.21285
10 4K55 H6P 0.005354 0.44957 4.03226
11 5KBE IPH 0.03119 0.40192 4.36681
12 1PVS 7HP 0.04866 0.40032 4.96454
13 2R14 TXD 0.0003278 0.41012 5.7971
14 2CJZ PTR 0.02502 0.406 5.90164
15 3ZZH NLG 0.01464 0.41467 6.18893
16 5O0X FAD 0.01324 0.41267 6.52921
17 5A2Z GTP 0.02262 0.40506 7.24638
18 3CTL S6P 0.007085 0.40363 7.35931
19 3G89 AMP 0.002284 0.4778 9.23695
20 4RYV ZEA 0.006306 0.42859 9.67742
21 4BXF AKG 0.02796 0.40499 36.8421
Pocket No.: 4; Query (leader) PDB : 3OIX; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3oix.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3OIX; Ligand: FMN; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3OIX; Ligand: FMN; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3OIX; Ligand: FMN; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3OIX; Ligand: FMN; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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