Receptor
PDB id Resolution Class Description Source Keywords
3i65 2 Å EC: 1.3.5.2 PLASMODIUM FALCIPARUM DIHYDROOROTATE DEHYDROGENASE BOUND WITH TRIAZOLOPYRIMIDINE-BASED INHIBITOR DSM1 PLASMODIUM FALCIPARUM 3D7 PLASMODIUM FALCIPARUM DIHYDROOROTATE DEHYDROGENASE TRIAZOLOPYRIMIDINEINHIBITOR DSM1 FAD FLAVOPROTEIN MEMBRANE MITOCHONDRION MITOCHONDRION INNER MEMBRANE OXIDOREDUCTASE PYRIMIDINE BIOSYNTHESIS TRANSIT PEPTIDE
Ref.: STRUCTURAL PLASTICITY OF MALARIA DIHYDROOROTATE DEHYDROGENASE ALLOWS SELECTIVE BINDING OF DIVERSE CHEMICAL SCAFFOLDS. J.BIOL.CHEM. V. 284 26999 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:1002;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
JZ8 A:1001;
Valid;
none;
ic50 = 0.047 uM
277.324 C16 H15 N5 Cc1cc...
LDA A:1004;
Invalid;
none;
submit data
229.402 C14 H31 N O CCCCC...
ORO A:1003;
Valid;
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
4ORM 2.07 Å EC: 1.3.5.2 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM DIHYDROOROTATE DEHYDROGENASE BOUND WITH INHIBITOR DSM338 (N-[3,5-DIFLUORO-( TRIFLUOROMETHYL)PHENYL]-5-METHYL-2-(TRIFLUOROMETHYL)[1,2, 4] TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE) PLASMODIUM FALCIPARUM ALPHA/BETA BARREL OXIDOREDUCTASE FMN MITOCHONDRIAL MEMBRAOXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: FLUORINE MODULATES SPECIES SELECTIVITY IN THE TRIAZOLOPYRIMIDINE CLASS OF PLASMODIUM FALCIPARUM DIHYDROOROTATE DEHYDROGENASE INHIBITORS. J.MED.CHEM. V. 57 5381 2014
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3I65 ic50 = 0.047 uM JZ8 C16 H15 N5 Cc1cc([n+]....
2 4RX0 - D65 C14 H12 F7 N5 S Cc1cc(n2c(....
3 5DEL ic50 = 16 nM D59 C14 H10 Cl2 N2 O3 Cc1c(cccc1....
4 5TBO - 78Z C14 H11 F5 N6 Cc1cc(n2c(....
5 4CQ8 ic50 = 0.08 uM JBW C17 H14 N4 O S Cc1nc2c(cc....
6 3I68 ic50 = 0.056 uM J4Z C20 H15 N5 Cc1cc(n2c(....
7 4ORM ic50 = 0.0018 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
8 3O8A ic50 = 0.022 uM O8A C17 H14 F3 N3 O2 S Cc1nc2cc(c....
9 5FI8 ic50 = 0.0046 uM 5Y5 C18 H18 Br F2 N5 Cc1cc(n2c(....
10 3I6R ic50 = 0.28 uM J5Z C13 H10 F3 N5 Cc1cc(n2c(....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TV5 Ki ~ 1000 nM A26 C12 H9 F3 N2 O2 C/C(=C(C#N....
2 3I65 ic50 = 0.047 uM JZ8 C16 H15 N5 Cc1cc([n+]....
3 4RX0 - D65 C14 H12 F7 N5 S Cc1cc(n2c(....
4 5DEL ic50 = 16 nM D59 C14 H10 Cl2 N2 O3 Cc1c(cccc1....
5 5TBO - 78Z C14 H11 F5 N6 Cc1cc(n2c(....
6 4CQ8 ic50 = 0.08 uM JBW C17 H14 N4 O S Cc1nc2c(cc....
7 3I68 ic50 = 0.056 uM J4Z C20 H15 N5 Cc1cc(n2c(....
8 4ORM ic50 = 0.0018 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
9 3O8A ic50 = 0.022 uM O8A C17 H14 F3 N3 O2 S Cc1nc2cc(c....
10 5FI8 ic50 = 0.0046 uM 5Y5 C18 H18 Br F2 N5 Cc1cc(n2c(....
11 3I6R ic50 = 0.28 uM J5Z C13 H10 F3 N5 Cc1cc(n2c(....
50% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TV5 Ki ~ 1000 nM A26 C12 H9 F3 N2 O2 C/C(=C(C#N....
2 3I65 ic50 = 0.047 uM JZ8 C16 H15 N5 Cc1cc([n+]....
3 4RX0 - D65 C14 H12 F7 N5 S Cc1cc(n2c(....
4 5DEL ic50 = 16 nM D59 C14 H10 Cl2 N2 O3 Cc1c(cccc1....
5 5TBO - 78Z C14 H11 F5 N6 Cc1cc(n2c(....
6 4CQ8 ic50 = 0.08 uM JBW C17 H14 N4 O S Cc1nc2c(cc....
7 3I68 ic50 = 0.056 uM J4Z C20 H15 N5 Cc1cc(n2c(....
8 4ORM ic50 = 0.0018 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
9 3O8A ic50 = 0.022 uM O8A C17 H14 F3 N3 O2 S Cc1nc2cc(c....
10 5FI8 ic50 = 0.0046 uM 5Y5 C18 H18 Br F2 N5 Cc1cc(n2c(....
11 3I6R ic50 = 0.28 uM J5Z C13 H10 F3 N5 Cc1cc(n2c(....
12 3KVL ic50 = 5.5 uM 7Z5 C17 H19 N3 O3 CCC(=O)Nc1....
13 3F1Q ic50 = 0.117 uM BCE C17 H14 N2 O2 C/C(=C(C#N....
14 2FPT ic50 = 33 nM ILB C20 H14 F5 N O4 c1cc(cc(c1....
15 3G0X ic50 = 0.053 uM MD7 C19 H16 N2 O2 c1ccc(cc1)....
16 2PRL ic50 = 81 nM R2C C20 H17 N O4 COc1ccc(c(....
17 3FJ6 ic50 = 0.022 uM CIH C17 H12 Cl2 N2 O2 C/C(=C(C#N....
18 4OQV ic50 = 1.6 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
19 2B0M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 5MVC ic50 = 0.016 uM Y9B C15 H7 F4 N3 O2 S c1ccc(cc1)....
21 3U2O ic50 = 110 nM 03U C20 H17 F N2 O4 CC/C(=C(C#....
22 3KVM ic50 = 0.5 uM 951 C18 H13 Cl N2 O3 c1ccc(c(c1....
23 1D3H - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 2FQI ic50 = 7 nM ILH C20 H10 F7 N O4 c1cc(cc(c1....
25 3ZWS ic50 = 0.051 uM AVQ C13 H10 Cl2 N4 O S Cc1cc(n2c(....
26 5K9D - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
27 5MVD ic50 = 0.041 uM U91 C18 H13 F4 N3 O2 Cc1c(c(nn1....
28 2FPY ic50 = 2 nM ILF C19 H10 F5 N O4 S c1cc(cc(c1....
29 5K9C ic50 = 0.56 uM MLJ C21 H21 F3 N2 O3 c1ccc2c(c1....
30 3G0U ic50 = 0.2 uM MDY C18 H15 Cl N2 O3 C/C(=C(C#N....
31 4IGH ic50 = 1 nM 1EA C26 H22 F N O3 Cc1cc(c(cc....
32 3FJL ic50 = 0.13 uM CJH C19 H18 N2 O3 CCOc1cccc(....
33 2PRH ic50 = 15 nM 238 C23 H15 Cl F N O2 Cc1c(c2cc(....
34 2FPV ic50 = 44 nM ILC C19 H14 F N O4 S COc1cccc(c....
35 3ZWT ic50 = 0.013 uM KFZ C14 H12 Cl2 N4 O S CCc1cc(n2c....
36 3KVK ic50 = 0.7 uM 6X1 C14 H10 Cl2 N2 O3 c1ccc(c(c1....
37 1D3G - BRE C23 H16 F N O2 Cc1c(c2cc(....
38 2BXV ic50 = 280 nM 3FT C20 H15 F4 N O4 c1cc(cc(c1....
39 3KVJ ic50 = 0.1 uM 1X5 C18 H19 N3 O3 CN(Cc1cccn....
40 5MUT ic50 = 0.045 uM HYT C16 H10 F4 N4 O2 Cn1nc(c(n1....
41 2WV8 ic50 = 0.21 uM VGN C21 H17 N O3 CC(=O)Nc1c....
42 1UUO ic50 = 6 nM BRF C23 H15 F2 N O2 Cc1c(c2cc(....
43 4ORI ic50 = 0.088 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
44 1UUM ic50 = 698 nM AFI C22 H19 Cl O3 c1ccc2c(c1....
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
Ligand no: 2; Ligand: JZ8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JZ8 1 1
Ligand no: 3; 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 : 4ORM; Ligand: ORO; Similar sites found: 304
This union binding pocket(no: 1) in the query (biounit: 4orm.bio1) has 61 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1F76 ORO 0.0000000003248 0.93028
2 1F76 FMN 0.0000000000000383 0.92289
3 1F76 FMN 0.0000000000000443 0.92009
4 1F76 FMN 0.00000000000004785 0.91862
5 1F76 FMN 0.00000000000005052 0.91757
6 3OIX FMN 0.00000000001076 0.83326
7 1OVD ORO 0.0000000000001664 0.80769
8 3MJY IJZ 0.000000000001032 0.80734
9 3MJY FMN 0.000000000001032 0.80734
10 3OIX FMN 0.00000000004588 0.80448
11 3OIX FMN 0.00000000004588 0.80448
12 3C3N FMN 0.0000000000005467 0.79531
13 1EP2 FMN 0.0000000001395 0.74983
14 1EP2 ORO 0.00000000002116 0.74061
15 1GTE FMN 0.0000000001783 0.70435
16 1GTE FMN 0.0000000002871 0.69023
17 4IA6 EIC 0.00003123 0.61636
18 3B0P FMN 0.00002003 0.57974
19 3B0P FMN 0.0000212 0.57849
20 2Q3R FMN 0.00001273 0.57165
21 1Z48 FMN 0.00008891 0.54674
22 1Z42 FMN 0.0001659 0.54428
23 1Z42 FMN 0.0001659 0.54428
24 1Z44 FMN 0.0001286 0.5442
25 1Z44 FMN 0.0001286 0.5442
26 1Z41 FMN 0.0001 0.54413
27 1Z41 FMN 0.0001 0.54413
28 3QH2 3NM 0.0004359 0.54023
29 3QH2 3NM 0.0005228 0.53574
30 4JEJ 1GP 0.0002403 0.53573
31 4QNW FMN 0.00006534 0.53255
32 3TDC 0EU 0.0006007 0.52873
33 4NAE 1GP 0.001151 0.52128
34 4XP7 FNR 0.0002014 0.51857
35 2Q3O FMN 0.0001496 0.51116
36 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.003508 0.5074
37 3EXS 5RP 0.001065 0.50661
38 2HSA FMN 0.00006822 0.50255
39 2Q3O FMN 0.0001535 0.50241
40 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.002343 0.50179
41 4M5P FMN 0.0002962 0.50151
42 2WOR 2AN 0.002705 0.49967
43 1NF8 BOG 0.003274 0.4992
44 3W9Z FMN 0.0005332 0.49783
45 1ICP FMN 0.0001186 0.49243
46 1VYP TNF 0.000293 0.4898
47 3B9Z CO2 0.001774 0.48928
48 1AL8 FMN 0.0003843 0.48823
49 4JIQ 1L5 0.000265 0.48805
50 3BW2 FMN 0.0001274 0.48769
51 1ICP FMN 0.0001575 0.48723
52 1KBI PYR 0.0002317 0.48702
53 2Z6I FMN 0.0005618 0.48445
54 3ATY FMN 0.0004768 0.48395
55 3EXS 5RP 0.00234 0.48318
56 2NLI FMN 0.0005019 0.48293
57 2NLI FMN 0.0005019 0.48293
58 2VWA PTY 0.005311 0.48292
59 4EWN 0VR 0.001621 0.48244
60 1VYP FMN 0.0003589 0.48223
61 1VHN FMN 0.00247 0.48193
62 5V3Y 5V8 0.003245 0.4803
63 2RDT FMN 0.0004342 0.47857
64 1KBJ FMN 0.0004396 0.47834
65 2F6U CIT 0.005395 0.47801
66 2GJN FMN 0.0004796 0.47667
67 2GJN FMN 0.0004796 0.47667
68 3ATY FMN 0.0005837 0.47635
69 1OYB FMN 0.0007233 0.47568
70 4UTU LRY 0.002797 0.47458
71 3SP6 IL2 0.002034 0.46929
72 1TRD PGH 0.004281 0.46922
73 1TRD PGH 0.004281 0.46922
74 2O1V ADP 0.005558 0.46758
75 3B6C SDN 0.008479 0.4668
76 2GJN NIS 0.0005858 0.46628
77 2GJN NIS 0.0005858 0.46628
78 1GVF PGH 0.009362 0.46434
79 1AL8 DHP 0.0005859 0.46018
80 2NLI FMN 0.001043 0.45859
81 4V3I ASP LEU THR ARG PRO 0.0147 0.4575
82 2Z6J FMN 0.0008369 0.45665
83 2R14 FMN 0.001189 0.45612
84 2RDT 2RD 0.000651 0.4554
85 1OYB HBA 0.001237 0.45537
86 2FDW D3G 0.01123 0.45522
87 2NPA MMB 0.002852 0.45496
88 1B57 PGH 0.009653 0.45451
89 2VWA PTY 0.01782 0.45396
90 5V3Y 5V8 0.01 0.45367
91 1OFD AKG 0.0005256 0.4536
92 2ZRU FMN 0.0003432 0.45284
93 1QDS PGA 0.01039 0.45276
94 1OFD AKG 0.0005613 0.45246
95 2NLI LAC 0.00124 0.45234
96 2NLI LAC 0.00124 0.45234
97 3AIH BMA MAN MAN 0.01705 0.4507
98 2HHP FLC 0.003067 0.45069
99 3TAO PGH 0.01135 0.45066
100 2FLI DX5 0.004176 0.45045
101 1VKF CIT 0.01659 0.45007
102 4M26 AKG 0.01854 0.44958
103 3KO0 TFP 0.0137 0.44864
104 1Q6O LG6 0.00764 0.44804
105 1Q6O LG6 0.00764 0.44804
106 4OAS 2SW 0.009091 0.44787
107 4BI7 PGA 0.01555 0.44732
108 2BTM PGA 0.01565 0.44716
109 1OFD FMN 0.0006142 0.4457
110 1SW0 PGA 0.01199 0.44536
111 2VWA PTY 0.02578 0.44524
112 5KZV HCD 0.01703 0.44511
113 2BYC FMN 0.0103 0.44504
114 3KRU FMN 0.001005 0.445
115 4I67 G G G RPC 0.01496 0.44412
116 1OFD FMN 0.000675 0.44412
117 2FLI DX5 0.004874 0.44394
118 3WMX THR 0.004094 0.44351
119 1M2Z BOG 0.02233 0.44296
120 4AF0 IMP 0.004431 0.44273
121 4I9A NCN 0.008642 0.44176
122 2NPA MMB 0.003996 0.44174
123 2BYC FMN 0.01418 0.44147
124 3O01 DXC 0.03806 0.44115
125 4AF0 IMP 0.004811 0.44107
126 4OKZ 3E9 0.004172 0.44089
127 3ET1 ET1 0.009309 0.44014
128 4MLM TLA 0.02621 0.43953
129 3W54 RNB 0.01323 0.43934
130 4LWU 20U 0.01349 0.4389
131 4Q9N 0WE 0.01372 0.43851
132 1DJN FMN 0.004705 0.4385
133 3NV6 CAM 0.008908 0.43822
134 3A2Q ACA ACA 0.01022 0.43811
135 1MT1 AG2 0.03391 0.43698
136 2YFB SIN 0.01395 0.43667
137 3AQT RCO 0.03189 0.43653
138 4Q9N 0WE 0.01503 0.43644
139 3ZGJ RMN 0.02493 0.43581
140 2R14 TXD 0.002053 0.43499
141 3A75 GLU 0.03273 0.43482
142 3VGL ANP 0.01387 0.43477
143 3VKC FPQ 0.007824 0.43419
144 2YLD CMO 0.03301 0.43341
145 5EPQ OLA 0.01474 0.4334
146 4HBM 0Y7 0.02428 0.43257
147 4HBM 0Y7 0.02428 0.43257
148 1LYX PGA 0.0179 0.43246
149 1LYX PGA 0.0179 0.43246
150 4MLM TLA 0.0312 0.43201
151 4MLM TLA 0.0312 0.43201
152 1VKF CIT 0.0347 0.432
153 1TIQ COA 0.01836 0.43188
154 3L0E G58 0.004367 0.43152
155 3L0E G58 0.004367 0.43152
156 2WG9 OCA 0.03559 0.43101
157 2GTE VA 0.006988 0.43063
158 3OVR 5SP 0.008232 0.43019
159 2YPI PGA 0.02695 0.43009
160 2WG9 OCA 0.03732 0.42982
161 3GLC R5P 0.02389 0.42931
162 3GLC R5P 0.02406 0.42914
163 4A3R CIT 0.0209 0.42892
164 2VVG ADP 0.04536 0.42874
165 1P4C FMN 0.002952 0.42853
166 3P9T TCL 0.02885 0.42845
167 4HBM 0Y7 0.02947 0.42794
168 1G27 BB1 0.01643 0.42773
169 2DBX GLU 0.04379 0.4274
170 1TIQ COA 0.01953 0.42712
171 1C3X 8IG 0.03291 0.42708
172 3KO0 TFP 0.04735 0.42703
173 4HBM 0Y7 0.03093 0.42679
174 4IBF 1D5 0.02315 0.42659
175 4HBM 0Y7 0.03129 0.42651
176 1OX5 1PR 0.005024 0.42629
177 3IT6 ORN 0.04264 0.42626
178 3GAY P6T 0.01356 0.42573
179 2ZFI ADP 0.03236 0.42571
180 3IX9 MTX 0.0285 0.42518
181 1OX5 1PR 0.005333 0.42518
182 1TPY 16A 0.02137 0.42511
183 3IL6 B83 0.01397 0.42509
184 1SQS TLA 0.04309 0.42503
185 4IBF 1D5 0.02511 0.42473
186 1DKF BMS 0.01097 0.42436
187 2IYG FMN 0.02964 0.42426
188 3CHT 4NB 0.04857 0.42398
189 2D6M LBT 0.02336 0.42383
190 3G58 988 0.03523 0.42366
191 1UJP CIT 0.01983 0.4236
192 2FJK 13P 0.0354 0.42355
193 3C56 PH4 0.01504 0.42354
194 1YRX FMN 0.02357 0.42291
195 1WDD CAP 0.01575 0.42257
196 1NU4 MLA 0.04394 0.4224
197 1NU4 MLA 0.04394 0.4224
198 4WOH 4NP 0.03082 0.42236
199 2PRG BRL 0.02123 0.42211
200 1K7L 544 0.009367 0.42211
201 1K7L 544 0.008368 0.42171
202 4IXH IMP 0.01096 0.42166
203 1SDW IYT 0.0336 0.42133
204 2C6Q IMP 0.009786 0.42126
205 3G58 988 0.03936 0.421
206 2C6Q IMP 0.01 0.42083
207 2GOU FMN 0.003522 0.42075
208 2PX6 DH9 0.02601 0.4207
209 4DR9 BB2 0.02616 0.42057
210 1K7L 544 0.009074 0.42015
211 2V68 CAP 0.01772 0.42009
212 2V63 CAP 0.01559 0.41994
213 2V67 CAP 0.01613 0.41924
214 4RC8 STE 0.01426 0.41904
215 1RBL CAP 0.01434 0.41892
216 3W54 RNB 0.02524 0.4183
217 2G50 ALA 0.04434 0.41813
218 2VDH CAP 0.01717 0.41794
219 3VV1 GAL FUC 0.04356 0.41755
220 2TPS TPS 0.0104 0.41753
221 2WPX ACO 0.02291 0.41748
222 2TPS TPS 0.01046 0.41742
223 1UZH CAP 0.01775 0.41725
224 1IR2 CAP 0.01815 0.41679
225 1K7L 544 0.011 0.41643
226 1UZD CAP 0.0186 0.41629
227 3G58 988 0.04811 0.41616
228 3CR3 ADP 0.02163 0.41587
229 1IR2 CAP 0.01906 0.41579
230 4OAR 2S0 0.02205 0.41546
231 1T0S BML 0.03395 0.41515
232 1T0S BML 0.03395 0.41515
233 2BJ4 OHT 0.02288 0.41469
234 5VLQ ANP 0.04032 0.4146
235 2JGV ADP 0.04472 0.41459
236 3OGN 3OG 0.03445 0.41438
237 3RET PYR 0.03988 0.4141
238 3SIX GDP 0.04568 0.41409
239 3SIX GDP 0.04568 0.41409
240 3IX9 MTX 0.03064 0.41404
241 2UZ1 TPP 0.01252 0.41394
242 2QCD U5P 0.02381 0.41384
243 4MG8 27J 0.04053 0.41372
244 1WS1 BB2 0.03642 0.41313
245 3CR3 ADP 0.02472 0.41305
246 3CR3 ADP 0.02472 0.41305
247 2AKO ADP 0.03704 0.41275
248 4EKQ NPO 0.0327 0.4126
249 4EKQ NPO 0.0327 0.4126
250 1S8G DAO 0.04943 0.41223
251 5KOR GDP 0.02572 0.41221
252 4NES UDP 0.03338 0.41214
253 5HGZ ACO 0.01568 0.412
254 3M31 FAD 0.01856 0.41113
255 3M31 FAD 0.01856 0.41113
256 1YRX FMN 0.046 0.4108
257 3D78 NBB 0.02146 0.41071
258 2PIA FMN 0.02777 0.41058
259 1NQ7 ARL 0.02901 0.40965
260 2CIX CEJ 0.04589 0.40944
261 3FAL LO2 0.009783 0.40933
262 1Q1Y BB2 0.04946 0.40912
263 3VV1 GAL FUC 0.04513 0.40899
264 4NB5 2JT 0.03466 0.40853
265 2OL1 UMP 0.04485 0.40842
266 1IR1 CAP 0.0321 0.4075
267 1L6O SER LEU LYS LEU MET THR THR VAL 0.04695 0.40738
268 1ZFJ IMP 0.0327 0.40712
269 1ZFJ IMP 0.0327 0.40712
270 3OGN 3OG 0.04209 0.40702
271 1E4I NFG 0.0484 0.40698
272 1ZC9 PMP 0.03723 0.40698
273 1QPR PPC 0.02948 0.40672
274 2HFP NSI 0.02351 0.40639
275 5XDT ZI7 0.01667 0.4061
276 1RJD SAM 0.03922 0.40585
277 1A78 TDG 0.04749 0.40556
278 3UDZ ADP 0.04021 0.40531
279 3R5W F42 0.04067 0.40506
280 3KFC 61X 0.01247 0.40493
281 3FAL LO2 0.01123 0.40472
282 3FAL LO2 0.01123 0.40472
283 5KAU RHQ 0.04133 0.40471
284 3R5W F42 0.04144 0.40465
285 4POJ 2VP 0.0257 0.4046
286 2R40 20E 0.02297 0.40448
287 2R40 20E 0.02297 0.40448
288 2Q4V ACO 0.02086 0.40406
289 3R5W F42 0.04326 0.40371
290 4XB4 45D 0.03053 0.40351
291 1Q23 FUA 0.03876 0.40349
292 3R5W F42 0.04396 0.40337
293 3SXN COA 0.03487 0.40321
294 3IPQ 965 0.01389 0.40298
295 3R5W F42 0.04487 0.40292
296 2CNT COA 0.03998 0.40283
297 3LLI FAD 0.01979 0.40283
298 3CTL S6P 0.04085 0.40237
299 3CTL S6P 0.04085 0.40237
300 3QCP FAD 0.02329 0.40192
301 3V49 PK0 0.02699 0.40129
302 3UDZ ADP 0.0494 0.40082
303 3R5W F42 0.0494 0.40082
304 3UDZ ADP 0.0494 0.40082
Pocket No.: 2; Query (leader) PDB : 4ORM; Ligand: FMN; Similar sites found: 75
This union binding pocket(no: 2) in the query (biounit: 4orm.bio1) has 61 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1F76 ORO 0.0000000003248 0.93028
2 1F76 FMN 0.0000000000000383 0.92289
3 1F76 FMN 0.0000000000000443 0.92009
4 1F76 FMN 0.00000000000004785 0.91862
5 1F76 FMN 0.00000000000005052 0.91757
6 3OIX FMN 0.00000000001076 0.83326
7 3MJY IJZ 0.000000000001032 0.80734
8 3MJY FMN 0.000000000001032 0.80734
9 3OIX FMN 0.00000000004588 0.80448
10 3OIX FMN 0.00000000004588 0.80448
11 4IA6 EIC 0.00003123 0.61636
12 2Q3R FMN 0.00001273 0.57165
13 4XP7 FNR 0.0002014 0.51857
14 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.002343 0.50179
15 1ICP FMN 0.0001186 0.49243
16 1ICP FMN 0.0001575 0.48723
17 5V3Y 5V8 0.003245 0.4803
18 1TRD PGH 0.004281 0.46922
19 2O1V ADP 0.005558 0.46758
20 2Z6J FMN 0.0008369 0.45665
21 1B57 PGH 0.009653 0.45451
22 5V3Y 5V8 0.01 0.45367
23 1VKF CIT 0.01659 0.45007
24 5KZV HCD 0.01703 0.44511
25 3KRU FMN 0.001005 0.445
26 3O01 DXC 0.03806 0.44115
27 4OKZ 3E9 0.004172 0.44089
28 3ET1 ET1 0.009309 0.44014
29 4MLM TLA 0.02621 0.43953
30 4Q9N 0WE 0.01372 0.43851
31 1MT1 AG2 0.03391 0.43698
32 4Q9N 0WE 0.01503 0.43644
33 3A75 GLU 0.03273 0.43482
34 3VKC FPQ 0.007824 0.43419
35 5EPQ OLA 0.01474 0.4334
36 4MLM TLA 0.0312 0.43201
37 4MLM TLA 0.0312 0.43201
38 1VKF CIT 0.0347 0.432
39 1TIQ COA 0.01836 0.43188
40 2WG9 OCA 0.03559 0.43101
41 2WG9 OCA 0.03732 0.42982
42 1G27 BB1 0.01643 0.42773
43 1TIQ COA 0.01953 0.42712
44 3GAY P6T 0.01356 0.42573
45 1UJP CIT 0.01983 0.4236
46 2FJK 13P 0.0354 0.42355
47 1WDD CAP 0.01575 0.42257
48 4WOH 4NP 0.03082 0.42236
49 4IXH IMP 0.01096 0.42166
50 2PX6 DH9 0.02601 0.4207
51 1K7L 544 0.009074 0.42015
52 2V68 CAP 0.01772 0.42009
53 4RC8 STE 0.01426 0.41904
54 1RBL CAP 0.01434 0.41892
55 1K7L 544 0.011 0.41643
56 2BJ4 OHT 0.02288 0.41469
57 5VLQ ANP 0.04032 0.4146
58 2JGV ADP 0.04472 0.41459
59 2UZ1 TPP 0.01252 0.41394
60 4EKQ NPO 0.0327 0.4126
61 1S8G DAO 0.04943 0.41223
62 5KOR GDP 0.02572 0.41221
63 5HGZ ACO 0.01568 0.412
64 2CIX CEJ 0.04589 0.40944
65 4EKQ NPO 0.03774 0.40668
66 5XDT ZI7 0.01667 0.4061
67 1RJD SAM 0.03922 0.40585
68 3UDZ ADP 0.04021 0.40531
69 5KAU RHQ 0.04133 0.40471
70 4XB4 45D 0.03053 0.40351
71 1Q23 FUA 0.03876 0.40349
72 3QCP FAD 0.02329 0.40192
73 3V49 PK0 0.02699 0.40129
74 3UDZ ADP 0.0494 0.40082
75 3UDZ ADP 0.0494 0.40082
Pocket No.: 3; Query (leader) PDB : 4ORM; Ligand: 2V6; Similar sites found: 75
This union binding pocket(no: 3) in the query (biounit: 4orm.bio1) has 61 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1F76 ORO 0.0000000003248 0.93028
2 1F76 FMN 0.0000000000000383 0.92289
3 1F76 FMN 0.0000000000000443 0.92009
4 1F76 FMN 0.00000000000004785 0.91862
5 1F76 FMN 0.00000000000005052 0.91757
6 3OIX FMN 0.00000000001076 0.83326
7 3MJY IJZ 0.000000000001032 0.80734
8 3MJY FMN 0.000000000001032 0.80734
9 3OIX FMN 0.00000000004588 0.80448
10 3OIX FMN 0.00000000004588 0.80448
11 4IA6 EIC 0.00003123 0.61636
12 2Q3R FMN 0.00001273 0.57165
13 4XP7 FNR 0.0002014 0.51857
14 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.002343 0.50179
15 1ICP FMN 0.0001186 0.49243
16 1ICP FMN 0.0001575 0.48723
17 5V3Y 5V8 0.003245 0.4803
18 1TRD PGH 0.004281 0.46922
19 2O1V ADP 0.005558 0.46758
20 2Z6J FMN 0.0008369 0.45665
21 1B57 PGH 0.009653 0.45451
22 5V3Y 5V8 0.01 0.45367
23 1VKF CIT 0.01659 0.45007
24 5KZV HCD 0.01703 0.44511
25 3KRU FMN 0.001005 0.445
26 3O01 DXC 0.03806 0.44115
27 4OKZ 3E9 0.004172 0.44089
28 3ET1 ET1 0.009309 0.44014
29 4MLM TLA 0.02621 0.43953
30 4Q9N 0WE 0.01372 0.43851
31 1MT1 AG2 0.03391 0.43698
32 4Q9N 0WE 0.01503 0.43644
33 3A75 GLU 0.03273 0.43482
34 3VKC FPQ 0.007824 0.43419
35 5EPQ OLA 0.01474 0.4334
36 4MLM TLA 0.0312 0.43201
37 4MLM TLA 0.0312 0.43201
38 1VKF CIT 0.0347 0.432
39 1TIQ COA 0.01836 0.43188
40 2WG9 OCA 0.03559 0.43101
41 2WG9 OCA 0.03732 0.42982
42 1G27 BB1 0.01643 0.42773
43 1TIQ COA 0.01953 0.42712
44 3GAY P6T 0.01356 0.42573
45 1UJP CIT 0.01983 0.4236
46 2FJK 13P 0.0354 0.42355
47 1WDD CAP 0.01575 0.42257
48 4WOH 4NP 0.03082 0.42236
49 4IXH IMP 0.01096 0.42166
50 2PX6 DH9 0.02601 0.4207
51 1K7L 544 0.009074 0.42015
52 2V68 CAP 0.01772 0.42009
53 4RC8 STE 0.01426 0.41904
54 1RBL CAP 0.01434 0.41892
55 1K7L 544 0.011 0.41643
56 2BJ4 OHT 0.02288 0.41469
57 5VLQ ANP 0.04032 0.4146
58 2JGV ADP 0.04472 0.41459
59 2UZ1 TPP 0.01252 0.41394
60 4EKQ NPO 0.0327 0.4126
61 1S8G DAO 0.04943 0.41223
62 5KOR GDP 0.02572 0.41221
63 5HGZ ACO 0.01568 0.412
64 2CIX CEJ 0.04589 0.40944
65 4EKQ NPO 0.03774 0.40668
66 5XDT ZI7 0.01667 0.4061
67 1RJD SAM 0.03922 0.40585
68 3UDZ ADP 0.04021 0.40531
69 5KAU RHQ 0.04133 0.40471
70 4XB4 45D 0.03053 0.40351
71 1Q23 FUA 0.03876 0.40349
72 3QCP FAD 0.02329 0.40192
73 3V49 PK0 0.02699 0.40129
74 3UDZ ADP 0.0494 0.40082
75 3UDZ ADP 0.0494 0.40082
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