Receptor
PDB id Resolution Class Description Source Keywords
4WZH 2.12 Å EC: 1.3.98.1 DIHYDROOROTATE DEHYDROGENASE FROM LEISHMANIA VIANNIA BRAZILI LEISHMANIA BRAZILIENSIS DIHYDROOROTATE DEHYDROGENASE OXIDOREDUCTASE
Ref.: RECOMBINANT PRODUCTION, CRYSTALLIZATION AND CRYSTAL STRUCTURE DETERMINATION OF DIHYDROOROTATE DEHYDROGE LEISHMANIA (VIANNIA) BRAZILIENSIS. ACTA CRYSTALLOGR.,SECT.F V. 71 547 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN B:401;
A:401;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
GOL B:402;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
EPE A:402;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WZH 2.12 Å EC: 1.3.98.1 DIHYDROOROTATE DEHYDROGENASE FROM LEISHMANIA VIANNIA BRAZILI LEISHMANIA BRAZILIENSIS DIHYDROOROTATE DEHYDROGENASE OXIDOREDUCTASE
Ref.: RECOMBINANT PRODUCTION, CRYSTALLIZATION AND CRYSTAL STRUCTURE DETERMINATION OF DIHYDROOROTATE DEHYDROGE LEISHMANIA (VIANNIA) BRAZILIENSIS. ACTA CRYSTALLOGR.,SECT.F V. 71 547 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4WZH - 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 2 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....
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 : 4WZH; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4wzh.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4WZH; Ligand: FMN; Similar sites found: 100
This union binding pocket(no: 2) in the query (biounit: 4wzh.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZRU FMN 0.0001054 0.48045 1.72911
2 4A3U FMN 0.00006639 0.45318 1.72911
3 4XP7 FNR 0.0000109 0.47119 2.02312
4 3KRU FMN 0.0001019 0.47526 2.04082
5 3W9Z FMN 0.00005736 0.44704 2.17391
6 2HSA FMN 0.00001784 0.50078 2.30548
7 5OCS FMN 0.000115 0.48945 2.30548
8 3WGT FAD 0.01372 0.40297 2.30548
9 2BTM PGA 0.0002854 0.50477 2.38095
10 1F6D UDP 0.02054 0.4061 2.39362
11 1M5W DXP 0.02178 0.41298 2.46914
12 4TMC FMN 0.00003787 0.49556 2.59366
13 4JIQ FMN 0.00003683 0.48255 2.59366
14 4JIQ 1L5 0.00003683 0.48255 2.59366
15 4TMC HBA 0.00009566 0.4702 2.59366
16 1PS9 FMN 0.0002338 0.4393 2.59366
17 4CW5 FMN 0.0001432 0.43158 2.64317
18 2ZTG A5A 0.01349 0.4007 2.88184
19 3EXS 5RP 0.0005144 0.48577 3.16742
20 3KDN CAP 0.009513 0.40899 3.17003
21 2GJN FMN 0.0001746 0.45585 3.35366
22 2GJN NIS 0.0001619 0.4462 3.35366
23 4QNW FMN 0.00003053 0.46662 3.45821
24 3CTL S6P 0.004114 0.417 3.4632
25 5EYW PGA 0.0002961 0.50395 3.61446
26 2YIP YIO 0.03496 0.40024 3.62319
27 1UJP CIT 0.00846 0.40993 3.69004
28 3ATY FMN 0.0001217 0.46599 3.7464
29 4CUB GAL NAG 0.0149 0.42155 3.82514
30 4UTU LRY 0.0006737 0.46931 3.93013
31 4EWN 0VR 0.001501 0.44832 3.95257
32 1VYP TNF 0.0001627 0.45251 4.03458
33 1VYP FMN 0.0002148 0.4523 4.03458
34 4IXH IMP 0.0008016 0.42192 4.03458
35 3HQP FDP 0.03022 0.40545 4.03458
36 3BW2 FMN 0.02131 0.40425 4.03458
37 5B3A 0JO 0.007122 0.40048 4.03458
38 3KIH GDL 0.01175 0.42708 4.12371
39 2Z6I FMN 0.00002538 0.47363 4.21687
40 1Z44 FMN 0.000017 0.54498 4.43787
41 1Z41 FMN 0.00001424 0.54199 4.43787
42 1Z42 FMN 0.00005055 0.42553 4.43787
43 2Z6J FMN 0.00002689 0.46838 4.51807
44 1OFD AKG 0.0001425 0.42209 4.89914
45 1OFD FMN 0.0001662 0.41163 4.89914
46 4NTM 2K8 0.01773 0.40929 4.95868
47 3QH2 3NM 0.0003161 0.50918 4.97738
48 1VHN FMN 0.0005828 0.47753 5.66038
49 2C6Q NDP 0.001631 0.43787 5.76369
50 2C6Q IMP 0.0009144 0.42369 5.76369
51 2GOU FMN 0.0004773 0.40432 5.76369
52 4YMZ 13P 0.000189 0.51387 5.9761
53 5DA3 58V 0.02268 0.40393 6.03774
54 3B0P FMN 0.00000115 0.49157 6.05187
55 2Q3R FMN 0.000005191 0.48802 6.05187
56 4B1L FRU 0.02386 0.40745 6.06061
57 2YPI PGA 0.001429 0.46374 6.07287
58 4IEE AGS 0.02203 0.4085 6.34006
59 1TL2 NDG 0.03064 0.40513 6.35593
60 2FJK 13P 0.009512 0.4228 6.55738
61 2Q3O FMN 0.00005442 0.46127 6.62824
62 2OL1 UMP 0.01087 0.40841 6.80272
63 4PPF FLC 0.01227 0.43014 6.91643
64 4V15 PLP 0.02043 0.40248 6.91643
65 2C49 ADN 0.006466 0.41524 6.95364
66 3GLC R5P 0.003207 0.44162 7.79661
67 1UZD CAP 0.004196 0.4133 8.20895
68 1Q6O LG6 0.002797 0.43579 8.33333
69 5D3X 4IP 0.0338 0.40764 8.38323
70 5A5W GUO 0.001197 0.44031 8.69565
71 1ZN7 HSX 0.01897 0.40783 8.88889
72 1ZN7 ADE 0.01897 0.40783 8.88889
73 1OX5 1PR 0.002956 0.41032 8.93372
74 1ICP FMN 0.00004576 0.48438 9.2219
75 1TV5 FMN 0.0000000000001378 0.79777 9.79827
76 1TV5 ORO 0.001447 0.47967 9.79827
77 2FLI DX5 0.0004551 0.45443 10
78 4Q4K FMN 0.00003955 0.48133 10.3641
79 3HF3 FMN 0.00006372 0.45477 10.951
80 2IDO TMP 0.03472 0.40397 12.0482
81 4RW3 IPD 0.02768 0.4034 12.5828
82 3OVR 5SP 0.0007769 0.41891 14.0351
83 2V68 CAP 0.004128 0.41694 17.1429
84 2V63 CAP 0.004729 0.41108 17.1429
85 5CSS G3P 0.0001316 0.40208 18.5841
86 1TB3 FMN 0.00004767 0.48539 21.902
87 1GTE FMN 0.000000000005381 0.65082 23.3429
88 1GTE IUR 0.000000000005381 0.65082 23.3429
89 4ORM ORO 0.000000000005629 0.82713 31.1239
90 4ORM FMN 0.000000000005629 0.82713 31.1239
91 4ORM 2V6 0.000000000005629 0.82713 31.1239
92 1F76 FMN 0.00000000000718 0.7476 35.7143
93 4IGH ORO 0.00000000002419 0.80059 41.2104
94 4IGH 1EA 0.00000000002419 0.80059 41.2104
95 4IGH FMN 0.00000000002419 0.80059 41.2104
96 1UUO FMN 0.00000000001874 0.51321 42.9395
97 1UUO ORO 0.00000000001874 0.51321 42.9395
98 1UUO BRF 0.00000000002232 0.5022 42.9395
99 1EP2 ORO 0.0000192 0.54598 45.6592
100 1EP2 FMN 0.00001118 0.54598 45.6592
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