Receptor
PDB id Resolution Class Description Source Keywords
3HGJ 2 Å EC: 1.6.99.1 OLD YELLOW ENZYME FROM THERMUS SCOTODUCTUS SA-01 COMPLEXED W HYDROXY-BENZALDEHYDE THERMUS SCOTODUCTUS TIM BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF A THERMOSTABLE OLD YELLOW ENZY THERMUS SCOTODUCTUS SA-01 BIOCHEM.BIOPHYS.RES.COMMUN. V. 393 426 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:1001;
B:1002;
C:1003;
D:1004;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
HBA A:1101;
B:1102;
C:1103;
D:1104;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
122.121 C7 H6 O2 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HF3 2.2 Å EC: 1.6.99.1 OLD YELLOW ENZYME FROM THERMUS SCOTODUCTUS SA-01 THERMUS SCOTODUCTUS TIM BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF A THERMOSTABLE OLD YELLOW ENZY THERMUS SCOTODUCTUS SA-01 BIOCHEM.BIOPHYS.RES.COMMUN. V. 393 426 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3HGJ - HBA C7 H6 O2 c1cc(ccc1C....
2 3HF3 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3HGJ - HBA C7 H6 O2 c1cc(ccc1C....
2 3HF3 - 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 2 families.
1 2H90 Kd = 5 uM COU C9 H6 O2 c1ccc2c(c1....
2 5CPO - XEN C10 H18 N2 O CCCCN1CCCC....
3 3L5M Kd = 8.4 uM COU C9 H6 O2 c1ccc2c(c1....
4 3N14 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3L67 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3L68 Kd = 69.2 uM COU C9 H6 O2 c1ccc2c(c1....
7 5N6Q - 8OZ C9 H8 O2 C=C(c1cccc....
8 5CPN - 531 C14 H19 N O CC(=O)[C@H....
9 5CPM Kd = 27 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 3L65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 2H8X - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 3L66 Kd = 20.9 uM COU C9 H6 O2 c1ccc2c(c1....
13 3L5L - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 3N19 - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
15 2H8Z Kd = 2.5 uM 8CM C9 H6 O3 c1cc2c(c(c....
16 5CPL Kd < 25 uM 536 C13 H16 N2 O c1ccc(cc1)....
17 5OCS - CIT C6 H8 O7 C(C(=O)O)C....
18 3KRZ - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
19 3KRU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 3HGJ - HBA C7 H6 O2 c1cc(ccc1C....
21 3HF3 - 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
Ligand no: 2; Ligand: HBA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 HBA 1 1
2 4VP 0.481481 0.733333
3 HQE 0.428571 0.857143
4 EN1 0.411765 0.619048
5 HC4 0.411765 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HF3; Ligand: FMN; Similar sites found: 331
This union binding pocket(no: 1) in the query (biounit: 3hf3.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BTN I3P 0.0008333 0.51343 None
2 1UO5 PIH 0.008988 0.45589 None
3 1NU4 MLA 0.01387 0.44537 None
4 1UW1 ADP 0.002091 0.4411 None
5 3WCS MAN NAG GAL 0.01732 0.40535 1.14613
6 1E5F PLP 0.0006667 0.42842 1.43266
7 3O2K DST 0.004552 0.42087 1.43266
8 2WA4 069 0.003465 0.411 1.43266
9 3O2K QRP 0.005036 0.40921 1.43266
10 3ITJ CIT 0.0352 0.40037 1.47929
11 4NAO AKG 0.001484 0.46158 1.53374
12 3MAG 3MA 0.001625 0.48614 1.62866
13 4IMG NGF 0.0005517 0.4179 1.70648
14 2ZRU FMN 0.000001952 0.45047 1.7192
15 1KOL NAD 0.0007549 0.42535 1.7192
16 4CCO OGA 0.005259 0.41822 1.7192
17 3NYQ AMP 0.001229 0.41435 1.7192
18 3NYQ MCA 0.001122 0.41435 1.7192
19 3CQ5 PMP 0.006063 0.41065 1.7192
20 3NKS ACJ 0.0002182 0.4029 1.7192
21 1A59 CIT 0.0291 0.40084 1.7192
22 1GPJ CIT 0.0002104 0.49256 1.73267
23 1R6D DAU 0.007061 0.40576 1.78042
24 1EYE PMM 0.006634 0.40015 1.78571
25 1NZY BCA 0.001416 0.40526 1.85874
26 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.003791 0.41349 1.92308
27 2ZWS PLM 0.002318 0.48865 2.00573
28 1T10 F6P 0.0009267 0.4565 2.00573
29 4WBD ADP 0.003057 0.44688 2.00573
30 3HQP OXL 0.02163 0.4384 2.00573
31 4WBD CIT 0.008229 0.43332 2.00573
32 1GJW MAL 0.001653 0.42836 2.00573
33 3GE7 AFQ 0.001863 0.40826 2.00573
34 1GJW GLC 0.02282 0.40584 2.00573
35 2FR6 URI 0.0002495 0.434 2.05479
36 1CKM GTP 0.000757 0.44754 2.12121
37 3RFV NAI 0.001762 0.40216 2.24719
38 1OVD ORO 0.00001243 0.42897 2.2508
39 1EYQ NAR 0.007722 0.40635 2.25225
40 4N02 FNR 0.000004739 0.53107 2.29226
41 1P4C FMN 0.000001295 0.48309 2.29226
42 2BO4 FLC 0.001391 0.4629 2.29226
43 2F2U M77 0.002491 0.42132 2.29226
44 1C0I FAD 0.002813 0.41504 2.29226
45 1C0I BE2 0.002813 0.41504 2.29226
46 2XVE FAD 0.01066 0.40485 2.29226
47 3TKA CTN 0.0001586 0.56128 2.30548
48 4W6Z ETF 0.01196 0.43235 2.30548
49 1WDA BAG 0.0008791 0.44489 2.38806
50 2Q1A 2KT 0.009361 0.41815 2.38908
51 4PLG OXM 0.003426 0.404 2.39521
52 4PLG NAI 0.003426 0.404 2.39521
53 1V35 NAI 0.003355 0.40851 2.43161
54 1XE7 GUN 0.0008282 0.49121 2.46305
55 2PT9 2MH 0.001964 0.40874 2.49221
56 1Y42 TYR 0.002426 0.43239 2.5788
57 1O9U ADZ 0.01247 0.43143 2.5788
58 2YVF NAD 0.002343 0.42924 2.5788
59 2YVF FAD 0.002428 0.42795 2.5788
60 1MOQ GLP 0.0005623 0.4219 2.5788
61 4KCT PYR 0.004324 0.41665 2.5788
62 4WVH ASP HIS ASP ALA HIS ALA 0.007966 0.4058 2.5788
63 1D6H COA 0.005304 0.40345 2.5788
64 3OND ADN 0.007349 0.40193 2.5788
65 3OND NAD 0.007349 0.40193 2.5788
66 1H0C AOA 0.02972 0.40041 2.5788
67 4UTU LRY 0.0007461 0.46183 2.62009
68 4UTW RFW 0.001127 0.40437 2.62009
69 3NGU ADP 0.004031 0.40417 2.64901
70 3QP4 HL0 0.001529 0.41536 2.74725
71 2QLX RM4 0.01365 0.41638 2.77778
72 1Q6O LG6 0.005918 0.41591 2.77778
73 2ZSC BTN 0.00492 0.40094 2.83688
74 2NLI FMN 0.0000007512 0.54882 2.86533
75 1KBJ FMN 0.000001104 0.52406 2.86533
76 1AL8 FMN 0.000004369 0.51865 2.86533
77 1KBI PYR 0.000001386 0.5122 2.86533
78 2NLI LAC 0.000001277 0.50523 2.86533
79 1AL8 DHP 0.00001576 0.45429 2.86533
80 1T26 GBD 0.005101 0.43145 2.86533
81 1T26 NAI 0.005101 0.43145 2.86533
82 2IZ1 ATR 0.01147 0.41415 2.86533
83 2YYJ 4HP 0.01395 0.40958 2.86533
84 2YYJ FAD 0.01395 0.40958 2.86533
85 3PLN U5P 0.009981 0.40646 2.86533
86 4OYA 1VE 0.03374 0.40082 2.86533
87 4U9W SER GLY ARG GLY LYS NH2 0.0122 0.41024 2.89855
88 2VPR TDC 0.003995 0.40024 2.89855
89 1F5F DHT 0.001944 0.40741 2.92683
90 2Z9C FMN 0.001161 0.40712 3
91 1LL2 UPG 0.000803 0.40094 3.003
92 3S2Y FMN 0.0001236 0.41997 3.01508
93 4GLJ RHB 0.002709 0.40151 3.0303
94 3D2Y AH0 ALA FGA LYS 0.002095 0.40232 3.06513
95 3P7I P7I 0.001919 0.43669 3.11526
96 4I9A NCN 0.008014 0.40632 3.125
97 1YOA FMN 0.001845 0.49416 3.14465
98 2YIV NBN 0.0003867 0.4889 3.15186
99 2YIV YIV 0.004264 0.44724 3.15186
100 3GTD MLI 0.007097 0.41795 3.15186
101 2QV7 ADP 0.001609 0.41456 3.15186
102 2O2C G6Q 0.001769 0.41307 3.15186
103 1PEA ACM 0.02352 0.41098 3.15186
104 2Q09 DI6 0.007019 0.40805 3.15186
105 2IMP NAI 0.01778 0.4045 3.15186
106 2F59 INI 0.001416 0.40816 3.18471
107 1QDS PGA 0.001425 0.45861 3.18725
108 1TRD PGH 0.002411 0.4426 3.2
109 3I0O SMI 0.006108 0.4208 3.24484
110 3I0O ADP 0.002802 0.41929 3.24484
111 1JA9 NDP 0.01678 0.40113 3.28467
112 3LZW NAP 0.009086 0.40541 3.31325
113 3ZS7 ATP 0.0004248 0.4135 3.33333
114 3NOJ PYR 0.005719 0.41931 3.36134
115 2F6U CIT 0.007464 0.43271 3.4188
116 2Y6P CTP 0.00186 0.42634 3.4188
117 1TIW FAD 0.001558 0.4169 3.4384
118 1TIW TFB 0.001558 0.4169 3.4384
119 1I2B UPG 0.04518 0.40219 3.4384
120 1I2B USQ 0.04518 0.40219 3.4384
121 1I2B NAD 0.04518 0.40219 3.4384
122 1U5R ATP 0.003488 0.40238 3.44828
123 2C2A ADP 0.001097 0.41616 3.48837
124 3BY8 MLT 0.005942 0.43335 3.52113
125 2BTM PGA 0.002041 0.4562 3.57143
126 2Z6I FMN 0.0002001 0.45959 3.61446
127 2Z6J FMN 0.00007097 0.43751 3.61446
128 1SW0 PGA 0.003135 0.43714 3.62903
129 4COQ SAN 0.001932 0.44912 3.64372
130 1SOW NAD 0.002133 0.405 3.65854
131 4PTZ FMN 0.0008764 0.41529 3.66492
132 3DDC GNP 0.001603 0.40037 3.68098
133 2O66 FLC 0.003031 0.43407 3.7037
134 3DGB MUC 0.001416 0.42592 3.72493
135 4IXW IXW 0.003171 0.42216 3.72493
136 1YHM AHD 0.005772 0.42187 3.72493
137 1LVL FAD 0.002019 0.41823 3.72493
138 3GWT 066 0.0009255 0.41577 3.72493
139 1M5B BN1 0.002181 0.42742 3.80228
140 2QCX PF1 0.007483 0.41694 3.80228
141 3F81 STT 0.00317 0.46166 3.82514
142 1F76 FMN 0.00001481 0.4813 3.86905
143 3U1T MLI 0.01381 0.41614 3.8835
144 4BI7 PGA 0.002692 0.45016 3.89105
145 1SQ5 ADP 0.001751 0.42238 3.8961
146 1SQ5 PAU 0.004423 0.42139 3.8961
147 2GJN FMN 0.00004522 0.46422 3.96341
148 2GJN NIS 0.00005554 0.44829 3.96341
149 1O68 KIV 0.00513 0.44113 4
150 1TB3 FMN 0.0000008967 0.57211 4.01146
151 2Q8H TF4 0.002339 0.46835 4.01146
152 3TAO PGH 0.001364 0.45955 4.01146
153 1LYX PGA 0.001954 0.4423 4.01146
154 2Q9U FMN 0.001283 0.40962 4.01146
155 4QEK GLC 0.003177 0.40915 4.01146
156 2RCN GDP 0.005813 0.40674 4.01146
157 4IVG ANP 0.00665 0.40513 4.01146
158 1Q11 TYE 0.01202 0.40304 4.01146
159 2V6O FAD 0.02026 0.40024 4.01146
160 4HZO COA 0.008693 0.409 4.08805
161 4EXO PYR 0.00554 0.4417 4.10959
162 1H8G CHT 0.01581 0.44219 4.21053
163 2OWZ CIT 0.01331 0.41121 4.21687
164 2Q8M AMP 0.005616 0.40294 4.21687
165 1ZJ6 G3D 0.001004 0.43165 4.27807
166 2C7G FAD 0.005727 0.41133 4.29799
167 1OLS TDP 0.006415 0.40144 4.29799
168 4K30 NLG 0.009536 0.4073 4.375
169 2Q37 3AL 0.003904 0.42928 4.41989
170 3EW2 BTN 0.001691 0.43331 4.44444
171 1M3U KPL 0.005376 0.43505 4.54545
172 1SS4 GSH 0.003602 0.48781 4.57516
173 1OGD RIP 0.002443 0.43227 4.58015
174 2EB5 OXL 0.002213 0.44646 4.58453
175 2Z9V PXM 0.01705 0.41412 4.58453
176 1Q0H NDP 0.0062 0.40457 4.58453
177 1A27 EST 0.003917 0.40055 4.58453
178 1Z4V DAN 0.006604 0.40023 4.58453
179 2Y7P SAL 0.002051 0.43547 4.58716
180 3LTW HLZ 0.009599 0.41766 4.64286
181 1F1V DHY 0.002077 0.42966 4.64396
182 1ULE GLA GAL NAG 0.01418 0.42177 4.66667
183 2JFV FLC 0.003239 0.43899 4.811
184 3BRE C2E 0.001817 0.45033 4.87106
185 4C6F DOR 0.002078 0.42443 4.87106
186 4C6F NCD 0.002078 0.42443 4.87106
187 1Y2W NAG 0.003614 0.43684 4.92958
188 4L6C 0BT 0.001123 0.40012 4.9505
189 3CH5 GDP 0.003939 0.40886 5.09259
190 1C1L GAL BGC 0.0004098 0.48773 5.10949
191 3BW2 FMN 0.00000709 0.46695 5.15759
192 4NAE 1GP 0.002743 0.45894 5.15759
193 3ZPG 5GP 0.03019 0.41177 5.15759
194 1JZN BGC GAL 0.02511 0.41196 5.18518
195 3EXS 5RP 0.0006163 0.47644 5.42986
196 2DWU DGL 0.004512 0.4159 5.43478
197 3B0P FMN 0.0000000005653 0.73621 5.44413
198 3TFC PEP 0.003647 0.42493 5.44413
199 1HDR NAD 0.004068 0.41197 5.44413
200 3SQG TP7 0.002703 0.40639 5.44413
201 1T0S BML 0.007199 0.43615 5.45455
202 2VBQ BSJ 0.0005879 0.42649 5.45455
203 3OIX FMN 0.0002351 0.44981 5.50725
204 4NAT ADP 0.02155 0.40228 5.625
205 2HFK E4H 0.004623 0.42058 5.64263
206 2BZ1 TAU 0.005404 0.4682 5.73066
207 1TV5 FMN 0.00007684 0.449 5.73066
208 2AMV BIN 0.008218 0.40181 5.73066
209 2C5S AMP 0.01093 0.40018 5.73066
210 9LDT OXM 0.002783 0.47376 6.01719
211 3L6R MLI 0.003332 0.44513 6.01719
212 2ZJ5 ADP 0.003314 0.43238 6.01719
213 2NCD ADP 0.01259 0.40706 6.01719
214 2Q1S NAI 0.004232 0.4069 6.01719
215 4QVH COA 0.001489 0.40378 6.01719
216 2PR5 FMN 0.001188 0.41076 6.06061
217 3E81 SLB 0.008821 0.41382 6.09756
218 3AXK NDP 0.01154 0.40263 6.20155
219 4F8L GAL 0.01568 0.4424 6.2069
220 1Y7P RIP 0.0139 0.42219 6.27803
221 4M51 BEZ 0.01794 0.41676 6.30372
222 2OFE NAG 0.002219 0.44641 6.33803
223 1JH7 UVC 0.00347 0.43151 6.34921
224 2WGC SIA GAL BGC 0.00363 0.47782 6.43275
225 1WGC SIA GAL BGC 0.03014 0.41868 6.43275
226 2XDQ MGX 0.007706 0.44207 6.59026
227 3QV9 QV7 0.003636 0.43063 6.59026
228 1A5Z OXM 0.03591 0.40191 6.59026
229 4CW5 FMN 0.00005187 0.49862 6.60793
230 1I9G SAM 0.007139 0.40068 6.78571
231 3UEC ALA ARG TPO LYS 0.002254 0.45308 6.84932
232 4G28 0W8 0.0004208 0.45795 6.86275
233 1TH8 ADP 0.002131 0.424 6.89655
234 2B4G FMN 0.00009687 0.44617 6.94006
235 1X92 M7P 0.005017 0.40482 7.03518
236 1U7Z PMT 0.001097 0.41601 7.07965
237 1Y1A GSH 0.003653 0.47674 7.10383
238 4Q4K FMN 0.000005459 0.5307 7.16332
239 1OAA OAA 0.002986 0.41224 7.16332
240 3MD0 GDP 0.006452 0.40955 7.16332
241 1Y9Q MED 0.01117 0.41467 7.29167
242 1H16 PYR 0.002202 0.46122 7.44986
243 3WFD AXO 0.03427 0.4095 7.44986
244 2QF7 COA 0.003047 0.40871 7.44986
245 1H16 DTL 0.04477 0.40294 7.44986
246 3MJY FMN 0.00003278 0.43675 7.51445
247 2JBH 5GP 0.001408 0.43654 7.55556
248 4RJK PYR 0.002215 0.46109 7.73639
249 2B7N NTM 0.002934 0.43469 7.73639
250 2FLI DX5 0.002717 0.41635 7.73639
251 4F4S EFO 0.001627 0.43971 7.89474
252 4N7C AEF 0.01372 0.41628 7.95455
253 4IHQ ADP 0.001267 0.43842 8.02292
254 1XX4 BAM 0.008245 0.41249 8.02292
255 1ZZ7 S0H 0.01255 0.40224 8.08081
256 2YPI PGA 0.003757 0.43798 8.09717
257 3R51 MMA 0.002236 0.46935 8.125
258 1RYI GOA 0.002419 0.49119 8.30946
259 2GBB CIT 0.02998 0.40134 8.30946
260 3TO7 COA 0.00251 0.40975 8.33333
261 1GYM MYG 0.02503 0.40222 8.38926
262 3KJQ B94 0.0003311 0.45013 8.42105
263 4GYW UDP 0.001994 0.40598 8.59599
264 1V7R CIT 0.01247 0.43917 8.60215
265 3BHO B4P 0.03008 0.41873 8.65385
266 3QX9 ATP 0.03453 0.40102 8.69565
267 2GSD NAD 0.002488 0.40647 8.88252
268 1SC3 MLI 0.002257 0.4607 8.98876
269 3QH2 3NM 0.01392 0.41869 9.04977
270 1TDF FAD 0.006065 0.40406 9.17722
271 3D3W NAP 0.002156 0.40352 9.42623
272 1OFD AKG 0.000001072 0.47437 9.45559
273 1OFD FMN 0.00000128 0.46053 9.45559
274 3L24 GOA 0.008651 0.43951 9.45559
275 3C3N FMN 0.00001662 0.43078 9.61539
276 2RDT FMN 0.0000111 0.48703 9.74212
277 2RDT 2RD 0.00001269 0.4532 9.74212
278 3WE0 FAD 0.003699 0.40897 10.0287
279 3S9K CIT 0.01987 0.4308 10.1695
280 3CTL S6P 0.007662 0.40053 10.3896
281 1I0Z OXM 0.001685 0.47558 10.6017
282 2XK9 XK9 0.00088 0.42056 10.6017
283 1W7J ADP BEF 0.002883 0.40137 10.6017
284 2E1A MSE 0.004556 0.41572 10.6667
285 2VKL MLT 0.03545 0.41488 11.1111
286 2GPT SKM 0.02494 0.40552 11.1748
287 3QDY CBS 0.001337 0.46369 11.1888
288 3QDT A2G GAL 0.02687 0.40813 11.1888
289 3QDY A2G GAL 0.03 0.40577 11.1888
290 2PP3 LGT 0.004529 0.40228 11.4613
291 2V5E SCR 0.01092 0.44223 11.8812
292 4JEJ 1GP 0.003349 0.43577 11.8852
293 3RF4 FUN 0.001162 0.44587 12.069
294 2YPO PHE 0.001262 0.40986 12.3209
295 2W3L DRO 0.002397 0.46782 12.5
296 2YLD CMO 0.0003685 0.48158 12.5984
297 1Y75 NAG 0.0009761 0.44304 12.7119
298 1GTE FMN 0.00001393 0.4357 12.894
299 3DG6 MUC 0.0009923 0.42687 13.467
300 1TUV VK3 0.03519 0.40835 14.0351
301 4HA6 FAD 0.005375 0.40325 14.3266
302 1UO4 PIH 0.01812 0.43052 14.7059
303 1VHN FMN 0.000003486 0.57828 14.8997
304 1VKF CIT 0.01497 0.41503 15.9574
305 4JP3 CIT 0.005928 0.40203 17.9916
306 1XX6 ADP 0.001304 0.43243 18.3246
307 2VAR KDG 0.003856 0.40921 18.3381
308 2VAR KDF 0.004077 0.40828 18.3381
309 2VAR AMP 0.006971 0.40361 18.3381
310 1N9L FMN 0.000682 0.41903 19.2661
311 3W9Z FMN 0.0000003325 0.59442 19.4842
312 1EP2 FMN 0.000001409 0.50339 19.5402
313 1EP2 ORO 0.000001799 0.46119 19.5402
314 4M5P FMN 0.0000000049 0.65718 30.086
315 4M5P 23W 0.001244 0.49042 30.086
316 4M5P MLA 0.008682 0.44754 30.086
317 4QNW FMN 0.000000001189 0.68295 30.9456
318 4TMC HBA 0.0000648 0.50682 31.5186
319 4TMC FMN 0.000198 0.49375 31.5186
320 2Q3O FMN 0.00000001308 0.63157 32.6648
321 4JIQ 1L5 0.000000001874 0.62506 34.0974
322 3ATY FMN 0.0000000005872 0.65665 34.384
323 4A3U FMN 0.000000001663 0.65792 41.8338
324 1PS9 FMN 0.0000005655 0.56434 41.8338
325 1ICP FMN 0.00000000002734 0.65224 42.6934
326 1DJN FMN 0.0000005529 0.55503 44.1261
327 2Q3R FMN 0.0000000006821 0.70225 44.6991
328 2HSA FMN 0.0000000009253 0.60427 44.6991
329 2GOU FMN 0.0000000006252 0.56944 47.2779
330 2R14 FMN 0.0000000001256 0.6552 47.851
331 2R14 TXD 0.0000000002309 0.60033 47.851
Pocket No.: 2; Query (leader) PDB : 3HF3; Ligand: FMN; Similar sites found: 20
This union binding pocket(no: 2) in the query (biounit: 3hf3.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OVD FMN 0.000009913 0.54304 2.2508
2 2QCD U5P 0.006408 0.40215 2.69231
3 4YMZ 13P 0.002903 0.44671 2.78884
4 4IGH ORO 0.0001163 0.52152 4.01146
5 4IGH FMN 0.0001163 0.52152 4.01146
6 4IGH 1EA 0.0001163 0.52152 4.01146
7 4ORM FMN 0.0001496 0.51555 5.73066
8 4ORM 2V6 0.0001496 0.51555 5.73066
9 4ONT SIA GAL BGC 0.03039 0.40343 6.87679
10 3MJY IJZ 0.00002717 0.51741 7.51445
11 3OVR 5SP 0.004296 0.4006 8.77193
12 4AF0 IMP 0.004168 0.4009 8.88252
13 5A5W GUO 0.005555 0.42408 9.45559
14 4WZH FMN 0.00006372 0.45477 10.951
15 4XP7 FNR 0.000000009734 0.62059 11.4613
16 1X8D RNS 0.02912 0.40268 12.5
17 1GTE IUR 0.00001034 0.435 12.894
18 5EYW PGA 0.005538 0.43267 13.253
19 1GXU 2HP 0.01993 0.40874 20.8791
20 4JIQ FMN 0.0000000007306 0.70128 34.0974
Pocket No.: 3; Query (leader) PDB : 3HF3; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3hf3.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3HF3; Ligand: FMN; Similar sites found: 60
This union binding pocket(no: 4) in the query (biounit: 3hf3.bio3) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1R6D NAD 0.00998 0.40393 1.78042
2 4USQ FAD 0.003115 0.40525 2.00573
3 1R6W 164 0.0002424 0.40664 2.17391
4 2VDJ HSE 0.01401 0.42039 2.32558
5 1VDC FAD 0.008515 0.40257 2.4024
6 2PT9 S4M 0.001378 0.40609 2.49221
7 4KCT FDP 0.001752 0.42052 2.5788
8 1ECC PCP 0.001099 0.40591 2.5788
9 3CEV ARG 0.001145 0.43832 2.67559
10 1LDM NAD 0.007929 0.41389 2.73556
11 3OIG NAD 0.01416 0.40172 3.00752
12 1WNG SAH 0.001112 0.40584 3.01887
13 1XIU REA 0.002612 0.40107 3.04348
14 1JQ5 NAD 0.02519 0.41649 3.15186
15 2QA1 FAD 0.004034 0.40252 3.15186
16 1R37 NAD 0.004297 0.4004 3.17003
17 4C0X AQN 0.002577 0.40429 3.4384
18 4C0X FMN 0.002179 0.40104 3.4384
19 1GSA ADP 0.0007405 0.44135 3.79747
20 2DTX BMA 0.003616 0.40858 4.16667
21 1DXY COI 0.006855 0.44294 4.2042
22 2Q8M BG6 0.02956 0.40454 4.21687
23 2OWZ F6P 0.002261 0.40327 4.21687
24 2C7G ODP 0.007685 0.4089 4.29799
25 1T8U UAP SGN IDS SGN 0.003752 0.40695 4.41176
26 2OYS FMN 0.0007823 0.40694 4.54545
27 1SS4 CIT 0.0001772 0.59889 4.57516
28 1SZ0 M6P 0.01374 0.41742 4.58453
29 3I51 45C 0.002506 0.41459 4.81482
30 2G50 PYR 0.03275 0.42484 4.87106
31 2ZJ3 G6P 0.0005847 0.4067 4.87106
32 4KXV TDP DX5 0.005757 0.40037 4.87106
33 1RYD NDP 0.004332 0.40367 4.90956
34 4LIT AKG 0.01189 0.40649 4.914
35 1BDB NAD 0.004333 0.4277 5.05415
36 1G8S MET 0.01474 0.40758 5.21739
37 4E28 9MZ 0.001648 0.45038 5.23077
38 1JN2 SFP 0.04728 0.43436 5.48523
39 2IXB NAD 0.001537 0.41197 6.01719
40 4NTD FAD 0.002274 0.41464 6.17647
41 1W3R PYR 0.01954 0.41334 6.48148
42 2NVK NAP 0.002717 0.42851 7.16332
43 3KMT SAH 0.004302 0.40136 7.56302
44 3NFZ 3NF 0.005254 0.40231 7.95107
45 1MVN PCO 0.00538 0.41579 8.13397
46 1Q3Q ANP 0.001605 0.43423 8.30946
47 2JAR UMP 0.001295 0.40759 8.5
48 3CF6 SP1 0.003154 0.40217 8.88252
49 3IU9 T07 0.004543 0.41964 9.45559
50 3ZUY TCH 0.004696 0.40866 9.45559
51 3TCT 3MI 0.009416 0.40412 10.2362
52 1RZM PEP 0.007075 0.41107 10.6509
53 2JGS BTN 0.006291 0.41582 10.7692
54 2Q2V NAD 0.003388 0.40277 10.9804
55 3PVT 3HC 0.00138 0.42116 11.1748
56 3GM5 CIT 0.001231 0.45606 11.3208
57 1ZK7 FAD 0.004077 0.41252 11.7479
58 2P8B NSK 0.02993 0.40773 11.7479
59 1KTC NGA 0.001083 0.44525 13.1805
60 2GDZ NAD 0.001461 0.41133 15.7303
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