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Receptor
PDB id Resolution Class Description Source Keywords
1F76 2.5 Å EC: 1.3.3.1 ESCHERICHIA COLI DIHYDROOROTATE DEHYDROGENASE ESCHERICHIA COLI MONOMER ALPHA-BETA-BARREL FMN BINDING DOMAIN OROTATE COMPOXIDOREDUCTASE
Ref.: E. COLI DIHYDROOROTATE DEHYDROGENASE REVEALS STRUCT FUNCTIONAL DISTINCTION BETWEEN DIFFERENT CLASSES OF DIHYDROOROTATE DEHYDROGENASES STRUCTURE V. 10 1211 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:1337;
B:1437;
D:1537;
E:1637;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
FMT B:1438;
B:1439;
B:1440;
D:1538;
D:1539;
E:1638;
E:1639;
E:1640;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
ORO A:1338;
A:1339;
D:1540;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
156.096 C5 H4 N2 O4 C1=C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1F76 2.5 Å EC: 1.3.3.1 ESCHERICHIA COLI DIHYDROOROTATE DEHYDROGENASE ESCHERICHIA COLI MONOMER ALPHA-BETA-BARREL FMN BINDING DOMAIN OROTATE COMPOXIDOREDUCTASE
Ref.: E. COLI DIHYDROOROTATE DEHYDROGENASE REVEALS STRUCT FUNCTIONAL DISTINCTION BETWEEN DIFFERENT CLASSES OF DIHYDROOROTATE DEHYDROGENASES STRUCTURE V. 10 1211 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1F76 - ORO C5 H4 N2 O4 C1=C(NC(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1F76 - ORO C5 H4 N2 O4 C1=C(NC(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1F76 - ORO C5 H4 N2 O4 C1=C(NC(=O....
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
Ligand no: 2; Ligand: ORO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ORO 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1F76; Ligand: FMN; Similar sites found with APoc: 169
This union binding pocket(no: 1) in the query (biounit: 1f76.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1OYB HBA 1.4881
2 1OYB FMN 1.4881
3 2H8Z FMN 1.4881
4 2H8Z 8CM 1.4881
5 3A16 PXO 1.78571
6 6HKE MLT 1.88679
7 6HKE LMR 1.88679
8 4BI7 PGA 1.94553
9 2YPI PGA 2.02429
10 4M5P FMN 2.08333
11 2GOU FMN 2.08333
12 3HQP FDP 2.08333
13 3P7I P7I 2.18069
14 6ACS CIT 2.32558
15 5LPB ADP 2.36486
16 1P4C FMN 2.38095
17 4G7A AZM 2.41935
18 1KBJ FMN 2.67857
19 1ICP FMN 2.67857
20 3KRU FMN 2.67857
21 2OEM 1AE 2.67857
22 3B99 U51 2.67857
23 6FXR UDP 2.67857
24 2JK0 ASP 2.76923
25 2Q3O FMN 2.97619
26 1E5Q SHR 2.97619
27 1KKR 2AS 2.97619
28 2C6Q NDP 2.97619
29 5OKU 0L1 2.99401
30 4UTU LRY 3.05677
31 4UTW RFW 3.05677
32 4DBH OXL 3.125
33 5ODT ADP 3.18021
34 6BVE PGA 3.26531
35 5OCS FMN 3.27381
36 2HSA FMN 3.27381
37 4JIQ FMN 3.27381
38 4JIQ 1L5 3.27381
39 4A3U FMN 3.27381
40 5J5R 6G1 3.27381
41 5J5R IMP 3.27381
42 1QO8 FAD 3.27381
43 2Y88 2ER 3.27869
44 2Q3M MLA 3.37423
45 4RFM 3P6 3.38346
46 1H5T TYD 3.41297
47 1H5R THM 3.41297
48 1H5S TMP 3.41297
49 5YRL GLC GLC 3.52113
50 4NAE 1GP 3.55556
51 1VYP FMN 3.57143
52 1VYP TNF 3.57143
53 2BTM PGA 3.57143
54 3HF3 FMN 3.86905
55 1SW0 PGA 4.03226
56 1LYX PGA 4.03226
57 4QNW FMN 4.16667
58 1DJN FMN 4.16667
59 1VMK GUN 4.16667
60 5C9P FUC 4.16667
61 5YRI GLC GLC 4.22535
62 5YRF GLC GLC 4.22535
63 5YRG BGC GLC 4.22535
64 4CW5 FMN 4.40529
65 3T4L ZEA 4.44444
66 2R14 FMN 4.46429
67 4TMC FMN 4.46429
68 4TMC HBA 4.46429
69 2R14 TXD 4.46429
70 2AJ4 GLA 4.46429
71 5OFW 9TW 4.4843
72 3TAO PGH 4.49438
73 1OGD RIP 4.58015
74 5YSI NCA 4.60526
75 4JLS 3ZE 4.60526
76 3BW2 FMN 4.60705
77 3AXK NDP 4.65116
78 6BKA FMN 4.7619
79 4AF0 IMP 4.7619
80 4IXH IMP 4.7619
81 4OPC PGT 4.7619
82 4XZ3 ACP 4.78261
83 1VKF CIT 4.78723
84 1DMY AZM 4.83871
85 3P13 RIP 4.86111
86 2GJN NIS 4.87805
87 2GJN FMN 4.87805
88 3QPB URA 4.96454
89 5VEG FMN 5.05618
90 2Q3R FMN 5.05952
91 1Q6O LG6 5.09259
92 2F6U CIT 5.12821
93 4YMZ 13P 5.17928
94 3OVR 5SP 5.26316
95 3W9Z FMN 5.2795
96 4N02 FNR 5.35714
97 6DVH FMN 5.35714
98 3ATY FMN 5.35714
99 5ECP GSH 5.35714
100 3A75 GLU 5.40541
101 3QXV MTX 5.55556
102 5EYW PGA 5.62249
103 4NTK ZSP 5.78512
104 3B0P FMN 5.95238
105 4Q4K FMN 5.95238
106 5AHN IMP 5.95238
107 5AHM IMP 5.95238
108 1VHN FMN 5.97484
109 1QDS PGA 5.9761
110 1TRD PGH 6
111 5TCI MLI 6.15942
112 1Z44 FMN 6.25
113 1Z48 FMN 6.25
114 1KBI FMN 6.25
115 1KBI PYR 6.25
116 1Z41 FMN 6.25
117 1Z42 FMN 6.25
118 1GXU 2HP 6.59341
119 4I9A NCN 6.59722
120 4WOH 4NP 6.62651
121 1GVF PGH 6.64336
122 2NLI FMN 6.84524
123 2NLI LAC 6.84524
124 1PS9 FMN 6.84524
125 1OFD AKG 6.84524
126 1OFD FMN 6.84524
127 1ME8 RVP 6.84524
128 5CSS G3P 7.07965
129 3H0L ADP 7.14286
130 2QMC GTB 7.14286
131 3EXS 5RP 7.23982
132 5GVH FMN 7.32484
133 4X5S AZM 7.32759
134 5A5W GUO 7.90514
135 3BRE C2E 8.03571
136 3LL2 MAN MAN MAN MAN MAN MAN MAN MAN 8.13008
137 3F81 STT 8.19672
138 3CTL S6P 8.22511
139 2DBX GLU 8.63095
140 4RYV ZEA 9.03226
141 2Z6J FMN 9.33735
142 2Z6I FMN 9.33735
143 4XP7 FNR 10.119
144 4FGC PQ0 10.303
145 2RDT FMN 10.7143
146 2RDT 2RD 10.7143
147 2XYA 7L4 10.989
148 4JEJ 1GP 12.2951
149 1O9W NAG 12.9944
150 4EWN 0VR 13.0435
151 1EXF GLY 13.2231
152 1TB3 FMN 13.3929
153 6BFG FMN 13.9881
154 1UJP CIT 14.7601
155 2FLI DX5 15
156 6BSX E7S 15.1685
157 3QH2 3NM 17.6471
158 1AL8 FMN 17.8571
159 1AL8 DHP 17.8571
160 1LNX URI 22.2222
161 2ZRU FMN 22.619
162 5V6F MAN BMA MAN 24.6377
163 1GTE FMN 25.8929
164 1GTE IUR 25.8929
165 5XFV FMN 34.4311
166 4WZH FMN 35.7143
167 3OIX FMN 36.3095
168 1OVD ORO 40.5145
169 1OVD FMN 40.5145
Pocket No.: 2; Query (leader) PDB : 1F76; Ligand: ORO; Similar sites found with APoc: 55
This union binding pocket(no: 2) in the query (biounit: 1f76.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 6GNA FAD 1.73611
2 4D5G TPP 1.78571
3 1J0D 5PA 1.78571
4 2OO0 PLP 1.78571
5 2B4Q NAP 1.81159
6 5WKC FAD 2.08333
7 1T9D FAD 2.08333
8 1CSI CMX 2.08333
9 1CSI OAA 2.08333
10 5NII FAD 2.26537
11 5TZJ UD1 2.67857
12 4X9M FAD 2.67857
13 3ITJ FAD 2.67857
14 2GMH FAD 2.67857
15 3BOF HCS 2.67857
16 6GAR FAD 2.67857
17 2NVA PL2 2.67857
18 6F6E PLM 2.8481
19 1YBH FAD 2.97619
20 1Q19 APC 3.27381
21 2VWT PYR 3.37079
22 3CTY FAD 3.44828
23 2WSB NAD 3.54331
24 1YOA FAD 3.77358
25 1WVC CTP 3.861
26 1JGT APC 3.86905
27 1JGT CMA 3.86905
28 3G6K FAD 3.8961
29 3G6K POP 3.8961
30 4WPF 3SN 4.16667
31 1DJN ADP 4.16667
32 4CNK FAD 4.46429
33 5HRA DAS 4.68085
34 1V59 FAD 4.7619
35 1YRO UDP 4.87805
36 5GRM 1SY 5.2381
37 2OAT PFM 5.35714
38 2AHR NAP 5.40541
39 4GID 0GH 5.65476
40 5ANU 58T 5.6962
41 2Z6C FMN 7.75194
42 1EXB NDP 7.76699
43 4B5W PYR 7.8125
44 1RO7 CSF 8.49421
45 2X61 CH 8.52713
46 4WVO 3UZ 9.39227
47 1Q5H DUD 10.2041
48 4J56 FAD 12.2807
49 5T79 NDP 15.3614
50 1GTE IUR 25.8929
51 1GTE FMN 25.8929
52 1GTE FAD 25.8929
53 5XFV FMN 34.4311
54 1OVD ORO 40.5145
55 1OVD FMN 40.5145
Pocket No.: 3; Query (leader) PDB : 1F76; Ligand: FMN; Similar sites found with APoc: 17
This union binding pocket(no: 3) in the query (biounit: 1f76.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1WPQ 13P 1.4881
2 1BO4 COA 2.97619
3 1C3X 8IG 3.38346
4 1WD4 AHR 3.57143
5 2D2F ADP 3.6
6 1RL4 BRR 3.7234
7 4GGZ BTN 4.34783
8 1PVN MZP 6.84524
9 1NBU PH2 7.56302
10 2GUC MAN 8.19672
11 2NU5 NAG 8.19672
12 2HYR BGC GLC 8.19672
13 2V8W MGO 8.29493
14 4USI AKG 10.3896
15 5CIC 51R 11.1111
16 5K21 6QF 14.8936
17 4BKS X6C 16.3462
Pocket No.: 4; Query (leader) PDB : 1F76; Ligand: ORO; Similar sites found with APoc: 66
This union binding pocket(no: 4) in the query (biounit: 1f76.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 5VBC SAH 1.74672
2 5VAC SAH 1.74672
3 5VAH SAH 1.74672
4 1Z08 GNP 1.76471
5 6BR9 6OU 1.78571
6 1EE4 PRO ALA ALA LYS ARG VAL LYS LEU ASP 2.08333
7 5CPS GLC GLC GLC GLC GLC GLC GLC GLC 2.08333
8 5CPS GLC GLC GLC GLC GLC GLC GLC GLC GLC 2.08333
9 6MJF SAH 2.08333
10 5N0O SAM 2.08333
11 1TAD ALF 2.16049
12 1TAD GDP 2.16049
13 3BZ3 YAM 2.17391
14 6BR8 6OU 2.38095
15 1FQK GDP 2.46154
16 4OQR 2UO 2.67857
17 5WGR PM7 2.67857
18 6AU6 GDP 2.67857
19 3SWC SAH 2.80702
20 2RFI SAH 2.80702
21 2C6Q IMP 2.97619
22 2H21 SAM 2.97619
23 4RKK GLC GLC GLC GLC GLC GLC 3.01205
24 5NWD 9C8 3.14136
25 6CRK GDP 3.27381
26 6CQW HI6 3.27381
27 1MV8 GDX 3.27381
28 2D3M COA 3.27381
29 1Y3A GDP 3.34347
30 1BH2 GSP 3.49206
31 5O3N 4LU 3.57143
32 5O4J SAH 3.64964
33 5O4J 9KH 3.64964
34 5O4J PJL 3.64964
35 5CJ3 52G 3.7037
36 6MPT C30 3.84615
37 2ODE ALF GDP 3.86905
38 1GNI OLA 3.86905
39 2R3A SAM 4
40 3ZXR IQ1 4.16667
41 3ZXR P3S 4.16667
42 4F07 FAD 4.21053
43 5CCM SAM 4.46429
44 5CCM 4ZX 4.46429
45 4LHW GNP 4.5977
46 2XCG XCG 4.7619
47 5EHZ 5NZ 4.7619
48 4NVQ SAH 4.91228
49 5JIY SAM 5.10949
50 1CS4 GSP 5.33333
51 5EJ2 NAD 5.51948
52 4TVD BGC 6.54762
53 1SVK ALF GDP 7.14286
54 2IV2 2MD 7.14286
55 1ZCB GDP 7.44048
56 3AB3 GDP 7.44048
57 3CX8 GSP 7.44048
58 3F9W SAH 7.83133
59 5CZY SAM 8.03571
60 2CXG GLC GLC 8.03571
61 2ZX2 RAM 8.71795
62 3KMT SAH 10.084
63 2CKM AA7 11.6071
64 1FQJ GDP 11.9048
65 4YBN FAD 16.9643
66 1GOT GDP 31.5068
Pocket No.: 5; Query (leader) PDB : 1F76; Ligand: FMN; Similar sites found with APoc: 15
This union binding pocket(no: 5) in the query (biounit: 1f76.bio4) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2GK6 ADP 1.78571
2 2FN1 PYR 1.78571
3 2X1L ADN 1.78571
4 3CXO 1N5 2.08333
5 3M94 M7M 2.1164
6 4XDA ADP 2.26537
7 1Y2F WAI 2.8777
8 1GPM CIT 3.27381
9 2OFW ADX 3.84615
10 4Z87 5GP 4.7619
11 5EXK MET 7.55287
12 2ZL4 ALA ALA ALA ALA 8.16327
13 2HYQ MAN MAN 8.19672
14 3LN9 FLC 8.63309
15 5T46 MGP 24.2424
Pocket No.: 6; Query (leader) PDB : 1F76; Ligand: FMN; Similar sites found with APoc: 8
This union binding pocket(no: 6) in the query (biounit: 1f76.bio3) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZX5 LFR 2
2 2II3 CAO 3.81679
3 3LGS ADE 4.49438
4 5N53 8NB 5.12821
5 5FAW CHT 5.95238
6 5O0X FAD 7.56014
7 5D3X 4IP 17.3653
8 2YLN CYS 19.0813
Pocket No.: 7; Query (leader) PDB : 1F76; Ligand: ORO; 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: 1f76.bio3) has 4 residues
No: Leader PDB Ligand Sequence Similarity
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