Receptor
PDB id Resolution Class Description Source Keywords
2FEQ 2.44 Å EC: 3.4.21.5 ORALLY ACTIVE THROMBIN INHIBITORS HOMO SAPIENS THROMBIN INHIBITOR HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ORALLY ACTIVE THROMBIN INHIBITORS. PART 1: OPTIMIZA THE P1-MOIETY BIOORG.MED.CHEM.LETT. V. 16 2641 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
34P H:1;
Valid;
none;
ic50 = 1.4 nM
464.582 C21 H32 N6 O4 S [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FEQ 2.44 Å EC: 3.4.21.5 ORALLY ACTIVE THROMBIN INHIBITORS HOMO SAPIENS THROMBIN INHIBITOR HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ORALLY ACTIVE THROMBIN INHIBITORS. PART 1: OPTIMIZA THE P1-MOIETY BIOORG.MED.CHEM.LETT. V. 16 2641 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 2FEQ ic50 = 1.4 nM 34P C21 H32 N6 O4 S [H]/N=C(/c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2FEQ ic50 = 1.4 nM 34P C21 H32 N6 O4 S [H]/N=C(/c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2FEQ ic50 = 1.4 nM 34P C21 H32 N6 O4 S [H]/N=C(/c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 34P; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 34P 1 1
2 3SP 0.670103 0.967742
3 IGN 0.555556 0.75
4 CDO 0.477876 0.848485
5 91U 0.427273 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FEQ; Ligand: 34P; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 2feq.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2POC UD1 0.01531 0.40518 2.7027
2 4YLU R30 0.006169 0.40404 3.4749
3 3NOJ PYR 0.009687 0.42703 5.46218
4 1HPG BOC ALA ALA PRO GLU 0.001922 0.4394 8.02139
5 4YOI 4F4 0.004274 0.41302 8.49421
6 4SGA ACE PRO ALA PRO PHE 0.0005664 0.43839 8.83978
7 2Z48 NGA 0.01092 0.41037 8.88031
8 2OUA AES 0.000009013 0.57864 9.57447
9 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.000701 0.46068 16.6667
10 4RYD 2UE ARG TBG ARG 00S 0.01163 0.40641 38.8889
11 1GJC 130 0.000000001249 0.55598 45.0593
12 5A8Y VBM 0.000003218 0.55004 45.8716
13 1OSS BEN 0.0000000003921 0.79295 47.0852
14 1SQA UI1 0.000000002514 0.72352 47.3469
15 1RTF BEN 0.000000000002226 0.66833 48.0159
16 3N7O N7O 0.0000003425 0.51049 48.6726
17 2AIQ BEN 0.00000001324 0.56877 48.9177
18 1FIW PBZ 0.000000000151 0.67087 49.0347
19 1IAU ACE ILE GLU PRO ASJ 0.0000004861 0.59067 49.3392
20 1PQ7 ARG 0.00000000759 0.67118 49.5536
21 4NFE BEN 0.000000008734 0.55912 49.789
Pocket No.: 2; Query (leader) PDB : 2FEQ; Ligand: 34P; Similar sites found: 320
This union binding pocket(no: 2) in the query (biounit: 2feq.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F4S EFO 0.001514 0.43302 None
2 1QJC PNS 0.009388 0.41408 None
3 3SHR CMP 0.002845 0.41131 0.772201
4 2E2R 2OH 0.003754 0.41304 0.819672
5 1Y9Q MED 0.009821 0.41005 1.04167
6 1ZK4 AC0 0.003698 0.44451 1.19522
7 1ZK4 NAP 0.003698 0.44451 1.19522
8 1G8S MET 0.0001399 0.49146 1.30435
9 3E6J DR2 0.03304 0.40645 1.31004
10 1ULE GLA GAL NAG 0.01609 0.41214 1.33333
11 2EB5 OXL 0.01262 0.40522 1.5444
12 2EWM NAD 0.002593 0.41525 1.60643
13 3KMT SAH 0.003194 0.40027 1.68067
14 3RF4 FUN 0.00881 0.40155 1.72414
15 2YGN PCF 0.004516 0.40369 1.92308
16 2Q8H TF4 0.004367 0.44707 1.9305
17 1OMZ UD2 0.003207 0.42523 1.9305
18 3IU9 T07 0.007904 0.42033 1.9305
19 1SAY PYR 0.02928 0.41958 1.9305
20 3FC4 EDO 0.007888 0.41747 1.9305
21 1GV0 NAD 0.003922 0.40729 1.9305
22 1Q0H NDP 0.01481 0.40274 1.9305
23 3PLN U5P 0.008798 0.40157 1.9305
24 2ZB3 NDP 0.005534 0.40046 1.9305
25 1C3V NDP 0.003174 0.412 2.04082
26 1PR9 NAP 0.004396 0.40928 2.04918
27 1L2T ATP 0.001581 0.41235 2.12766
28 4FR3 LYS ARG ARG LYS SEP VAL 0.00932 0.42381 2.13675
29 4FR3 0V4 0.03387 0.40054 2.13675
30 2JFV FLC 0.0005566 0.46504 2.3166
31 4NTD FAD 0.0007566 0.44401 2.3166
32 4M5P MLA 0.00766 0.44316 2.3166
33 1LDM NAD 0.00647 0.42723 2.3166
34 3WD1 ST7 0.003252 0.42499 2.3166
35 3MAG 3MA 0.0218 0.41943 2.3166
36 1X1T NAD 0.01231 0.41939 2.3166
37 3NKS FAD 0.003735 0.41656 2.3166
38 1JIL 485 0.0009853 0.41389 2.3166
39 3OIG NAD 0.01471 0.41009 2.3166
40 1ZFJ IMP 0.03691 0.40877 2.3166
41 4WX0 HXD 0.0007009 0.40868 2.3166
42 4KQI RBZ 0.00484 0.40523 2.3166
43 4KQI NIO 0.00484 0.40523 2.3166
44 1F74 NAY 0.001168 0.40212 2.3166
45 1QDS PGA 0.001222 0.42544 2.39044
46 3PJU C2E 0.0006608 0.43101 2.40964
47 2F3R G5P 0.001851 0.43825 2.41546
48 1XX4 BAM 0.002017 0.46374 2.7027
49 1V6A TRE 0.0009102 0.4486 2.7027
50 1JQ5 NAD 0.02494 0.42504 2.7027
51 3CQD ATP 0.008162 0.40366 2.7027
52 4KCT FDP 0.003885 0.40151 2.7027
53 1J5P NAD 0.004612 0.40196 2.7668
54 2Y6P CTP 0.001826 0.41873 2.99145
55 2RDT 2RD 0.006266 0.42907 3.0888
56 2C31 ADP 0.01215 0.41962 3.0888
57 2C31 TZD 0.01254 0.41962 3.0888
58 4RJK PYR 0.01155 0.41904 3.0888
59 3CKJ CIT 0.001751 0.41572 3.0888
60 1H6C SIN 0.006877 0.40855 3.0888
61 1DLJ NAI 0.01238 0.40739 3.0888
62 1DLJ UGA 0.01365 0.40571 3.0888
63 1F1V DHY 0.005745 0.40421 3.0888
64 2RDT FMN 0.01986 0.40211 3.0888
65 2B4Q NAP 0.005745 0.4012 3.0888
66 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.01769 0.40086 3.0888
67 4PTZ FMN 0.00124 0.40619 3.14136
68 2Q37 3AL 0.003825 0.42208 3.31492
69 1KYQ NAD 0.0002557 0.42212 3.4749
70 1OAA OAA 0.005193 0.41711 3.4749
71 1LVL FAD 0.00744 0.41105 3.4749
72 4OB6 S2T 0.001212 0.4109 3.4749
73 1R18 SAH 0.003078 0.40037 3.52423
74 3ZOD FMN 0.0009817 0.4248 3.66492
75 3ZOD HQE 0.0009817 0.4248 3.66492
76 4NAT ADP 0.02424 0.41126 3.75
77 1L1Q 9DA 0.002016 0.40309 3.76344
78 3F81 STT 0.001564 0.46923 3.82514
79 3TKA CTN 0.0008193 0.50442 3.861
80 2AE2 PTO 0.002135 0.42903 3.861
81 2AE2 NAP 0.002135 0.42903 3.861
82 3FC2 IBI 0.001726 0.42038 3.861
83 1RY2 AMP 0.001543 0.41611 3.861
84 4LHM AZZ 0.005967 0.41385 3.861
85 1RZM E4P 0.01224 0.41156 3.861
86 2J7T 274 0.003165 0.40933 3.861
87 4KOA NDP 0.001104 0.40791 3.861
88 3E5H GNP 0.001538 0.4145 3.93258
89 3UIE ADX 0.0002562 0.41982 4
90 1L3I SAH 0.00413 0.40225 4.16667
91 1UXG NAD 0.0007244 0.44473 4.2471
92 1UXG FUM 0.0007244 0.44473 4.2471
93 2Q1S NAI 0.001289 0.44056 4.2471
94 1FL2 FAD 0.001255 0.43788 4.2471
95 3O03 NAP 0.001645 0.4167 4.2471
96 3FPZ AHZ 0.02412 0.41037 4.2471
97 2NVK NAP 0.005517 0.40992 4.2471
98 1I36 NAP 0.002079 0.40814 4.2471
99 1KW6 BPY 0.01878 0.40705 4.2471
100 2Q2V NAD 0.002277 0.41993 4.31373
101 1F5F DHT 0.001803 0.40063 4.39024
102 1YOA FMN 0.004692 0.46413 4.40252
103 4COQ SAN 0.009169 0.41137 4.45344
104 1REO FAD 0.001006 0.44045 4.6332
105 1I9G SAM 0.004361 0.42189 4.6332
106 4HA6 FAD 0.005597 0.41585 4.6332
107 4CML 52N 0.002111 0.41355 4.6332
108 3BW2 FMN 0.002691 0.4133 4.6332
109 1JA9 NDP 0.02739 0.40384 4.6332
110 1Q7E MET 0.003856 0.40333 4.6332
111 2Z9V PXM 0.007827 0.40367 5.01931
112 2YVF FAD 0.02649 0.40033 5.01931
113 2YVF NAD 0.02742 0.40033 5.01931
114 1U7Z PMT 0.002099 0.42124 5.30973
115 1HDR NAD 0.004327 0.42463 5.32787
116 1V7R CIT 0.006221 0.44787 5.37634
117 1H82 FAD 0.007835 0.41978 5.40541
118 1H82 GZZ 0.008816 0.41978 5.40541
119 3LM9 FRU 0.001515 0.41474 5.40541
120 2PTR 2SA 0.004698 0.40022 5.40541
121 1GS5 ANP 0.004389 0.40931 5.42636
122 1GS5 NLG 0.004389 0.40931 5.42636
123 3UEC ALA ARG TPO LYS 0.0008161 0.46544 5.47945
124 2F01 BTQ 0.01284 0.41567 5.51181
125 2F01 BTN 0.01351 0.41477 5.51181
126 1H2B NAJ 0.003241 0.41421 5.55556
127 4GYW UDP 0.003539 0.41279 5.55556
128 1HFS L04 0.0007847 0.4358 5.625
129 2OFE NAG 0.003213 0.43149 5.6338
130 4CMF PXG 0.004029 0.42669 5.79151
131 1SOW NAD 0.001586 0.42447 5.79151
132 2G86 UMP 0.005869 0.41941 5.79151
133 3P7I P7I 0.006043 0.40829 5.79151
134 1RM4 NDP 0.01717 0.40736 5.79151
135 1Y42 TYR 0.008882 0.4014 5.79151
136 1SS4 GSH 0.0004038 0.53177 5.88235
137 1XE7 GUN 0.005965 0.44034 5.91133
138 2O66 FLC 0.004899 0.4175 5.92593
139 3S9K CIT 0.0106 0.43958 5.9322
140 1SBZ FMN 0.005823 0.40352 6.09137
141 1TUV VK3 0.0004433 0.49639 6.14035
142 2QQF A1R 0.0005583 0.43196 6.17761
143 1XHL NDP 0.00137 0.42683 6.17761
144 2OD9 A1R NCA 0.001461 0.42304 6.17761
145 3NYQ AMP 0.002351 0.41941 6.17761
146 1DSS NAD 0.001343 0.41828 6.17761
147 3NYQ MCA 0.003 0.41421 6.17761
148 4USQ FAD 0.00419 0.41126 6.17761
149 4O1M NAD 0.003549 0.40888 6.17761
150 2IZ1 ATR 0.01086 0.40811 6.17761
151 3QDY CBS 0.001294 0.45628 6.29371
152 2BLE 5GP 0.005995 0.42587 6.56371
153 4B4D FAD 0.001229 0.41253 6.56371
154 1GRO ICT 0.009842 0.40892 6.56371
155 3TN7 NJP 0.002316 0.41705 6.61479
156 4LWM MHO 0.03787 0.40053 6.91244
157 1T26 GBD 0.02319 0.41666 6.94981
158 1T26 NAI 0.02319 0.41666 6.94981
159 2YPO PHE 0.002462 0.41472 6.94981
160 1GSA GSH 0.01117 0.40238 6.94981
161 1QPB TPP 0.002543 0.40987 7.33591
162 1QPB PYM 0.002543 0.40987 7.33591
163 1WNG SAH 0.001872 0.4042 7.33591
164 2BJK NAD 0.004222 0.42791 7.72201
165 1QD0 RR6 0.002501 0.40866 7.8125
166 1C1L GAL BGC 0.01191 0.41211 8.0292
167 2NCD ADP 0.006117 0.41339 8.10811
168 1O9U ADZ 0.001781 0.46642 8.33333
169 4B9E FAH 0.001029 0.46084 8.33333
170 1RYI FAD 0.0006447 0.45007 8.33333
171 2QLX RM4 0.002035 0.44728 8.33333
172 2AQJ TRP 0.002907 0.43783 8.33333
173 2AQJ FAD 0.003031 0.43783 8.33333
174 2NT8 ATP 0.0005627 0.43673 8.33333
175 1SB8 NAD 0.002853 0.43088 8.33333
176 1Z44 NPO 0.02209 0.42727 8.33333
177 1R6D NAD 0.004627 0.42671 8.33333
178 3T31 DCQ 0.00583 0.42494 8.33333
179 3T31 FAD 0.005466 0.42459 8.33333
180 1RYI GOA 0.004047 0.42131 8.33333
181 4K5S FAD 0.002258 0.42006 8.33333
182 4NM5 ADP 0.000867 0.41976 8.33333
183 1SB8 UD2 0.006698 0.41954 8.33333
184 4K5S PM0 0.006452 0.41779 8.33333
185 3SJ7 NDP 0.002169 0.41533 8.33333
186 4NE2 ADP 0.004499 0.4101 8.33333
187 4NE2 SH2 0.005042 0.4094 8.33333
188 1SQ5 ADP 0.002482 0.40878 8.33333
189 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.008384 0.40623 8.33333
190 1SQ5 PAU 0.006884 0.40596 8.33333
191 1R6D DAU 0.01661 0.40381 8.33333
192 3ZPG 5GP 0.001132 0.4762 8.49421
193 1V35 NAI 0.007859 0.40827 8.49421
194 2X61 NGA GAL SIA 0.02194 0.40172 8.52713
195 1ZZ7 S0H 0.003829 0.41645 8.58586
196 2Q28 ADP 0.0006048 0.40472 8.88031
197 1KOL NAD 0.001784 0.42756 9.26641
198 2Q1A 2KT 0.01458 0.40245 9.65251
199 3U4C NDP 0.002932 0.41055 10.0386
200 1Y75 NAG 0.005333 0.4055 10.1695
201 1P72 ADP 0.004899 0.40504 10.4247
202 1TB4 PEJ 0.00583 0.40096 10.4247
203 2PWY SAH 0.0003846 0.43413 10.4651
204 2V6O FAD 0.01558 0.41624 10.8108
205 2HV8 GTP 0.0006539 0.42776 10.9375
206 4R33 SAH 0.0001825 0.46073 11.1111
207 4R33 TRP 0.0001825 0.46073 11.1111
208 3F3E LEU 0.0005305 0.44867 11.1111
209 3K37 BCZ 0.008443 0.42843 11.1111
210 2JL1 NAP 0.00114 0.41557 11.1111
211 2Y7P SAL 0.004222 0.4147 11.1111
212 1C0I FAD 0.007685 0.41227 11.1111
213 1C0I BE2 0.007685 0.41227 11.1111
214 4KCF AKM 0.002536 0.40508 11.1111
215 1IYE PGU 0.0004646 0.44279 11.583
216 2ALG DAO 0.002417 0.40225 11.9565
217 2ALG HP6 0.002417 0.40225 11.9565
218 2C7G FAD 0.001602 0.44668 12.3552
219 2C7G ODP 0.001529 0.44668 12.3552
220 2JBH 5GP 0.003645 0.41208 12.8889
221 2GJ3 FAD 0.004785 0.40477 13.3333
222 1D6H COA 0.00106 0.44385 13.5135
223 1H9A NAP 0.004979 0.40845 13.5135
224 2V5E SCR 0.02307 0.41815 13.8614
225 1TDF NAP 0.0003394 0.48375 13.8889
226 1TDF FAD 0.0003484 0.4657 13.8889
227 4FWE FAD 0.003487 0.42382 13.8889
228 1ZK7 FAD 0.004316 0.42206 13.8889
229 2RGH FAD 0.004111 0.41812 13.8889
230 4KQL 1SG 0.01048 0.41739 13.8889
231 4N02 FNR 0.007908 0.41667 13.8889
232 1Z45 NAD 0.002206 0.41647 13.8889
233 4G87 UD1 0.006352 0.41595 13.8889
234 4DYO SD4 0.004315 0.40916 13.8889
235 2NLI FMN 0.01403 0.40524 13.8889
236 2NLI LAC 0.01403 0.40524 13.8889
237 3BY8 MLT 0.00182 0.4495 14.7887
238 2E1A MSE 0.003356 0.4135 16
239 2ZWS PLM 0.003525 0.4709 16.6667
240 4OYA 1VE 0.00284 0.45759 16.6667
241 3Q9T FAY 0.001101 0.43782 16.6667
242 1GR0 NAD 0.0115 0.42173 16.6667
243 2AMV BIN 0.006219 0.41924 16.6667
244 2QA1 FAD 0.00377 0.41415 16.6667
245 2YB9 HA0 0.002802 0.41266 16.6667
246 1JQI CAA 0.001765 0.41237 16.6667
247 3QV9 QV7 0.006679 0.41177 16.6667
248 1ZUW DGL 0.0001475 0.41011 16.6667
249 1PL6 NAD 0.001709 0.40938 16.6667
250 2VHJ ADP 0.002024 0.40303 16.6667
251 1PEA ACM 0.007885 0.42697 18.9189
252 1VDC FAD 0.0006641 0.45572 19.4444
253 1T0S BML 0.003241 0.44538 19.4444
254 3WE0 FAD 0.001475 0.4383 19.4444
255 3LZW NAP 0.005433 0.4269 19.4444
256 2QCX PF1 0.003715 0.42262 19.4444
257 3LZW FAD 0.002965 0.42145 19.4444
258 1Q3Q ANP 0.009974 0.41413 19.4444
259 1EP2 FMN 0.002995 0.40878 19.4444
260 1EP2 ORO 0.005665 0.40635 19.4444
261 3ICC NAP 0.005337 0.40492 19.4444
262 1M7Y PPG 0.005266 0.40258 19.4444
263 3FSJ D7K 0.033 0.40047 19.4444
264 3PVT 3HC 0.01017 0.40004 19.4444
265 3A1I UNU 0.0001823 0.45724 22.2222
266 1GJW GLC 0.002699 0.44167 22.2222
267 1NVV GNP 0.0004326 0.43594 22.2222
268 3LTW HLZ 0.002905 0.43342 22.2222
269 1GJW MAL 0.0008502 0.43151 22.2222
270 1I2B USQ 0.004198 0.42917 22.2222
271 1I2B UPG 0.004198 0.42917 22.2222
272 1I2B NAD 0.004198 0.42917 22.2222
273 2WQP WQP 0.001471 0.41846 22.2222
274 2YHW BM3 0.002636 0.41363 22.2222
275 1UF5 CDT 0.002605 0.41278 22.2222
276 2C1Q BTN 0.005359 0.4127 22.2222
277 1M5B BN1 0.01247 0.41164 22.2222
278 1NVU GTP 0.01229 0.41049 22.2222
279 3I28 34N 0.01332 0.40375 22.2222
280 1BTN I3P 0.0132 0.44344 24.5283
281 4PLG NAI 0.0007311 0.44339 25
282 4PLG OXM 0.0007311 0.44339 25
283 1Q11 TYE 0.004325 0.41427 25
284 4C0C WVH 0.006886 0.41326 25
285 2BNE U5P 0.00584 0.40527 25
286 2BTO GTP 0.007979 0.40507 25
287 1YAG ATP 0.003124 0.40186 25
288 2IXB NAD 0.006391 0.40077 25
289 2IXB A2G 0.01034 0.40077 25
290 2HGS ADP 0.003051 0.4005 25
291 1BGQ RDC 0.0001585 0.45339 27.7778
292 2XDQ MGX 0.004637 0.44578 27.7778
293 1WDA BAG 0.00101 0.43424 27.7778
294 2XVE FAD 0.004077 0.43405 27.7778
295 4BMO FMN 0.0006669 0.42919 27.7778
296 2XVF FAD 0.001897 0.42771 27.7778
297 1RP0 AHZ 0.01135 0.41968 27.7778
298 4IAE 1DX 0.008052 0.41674 27.7778
299 1T10 F6P 0.007478 0.40967 27.7778
300 3JQ3 ADP 0.003882 0.40611 27.7778
301 3BHO B4P 0.01979 0.42164 30.5556
302 1R27 MGD 0.00484 0.41119 30.5556
303 3WBF NAP 0.003097 0.40968 30.5556
304 2QV7 ADP 0.002051 0.40287 30.5556
305 3V1U NAD 0.003975 0.40134 30.5556
306 1FIQ SAL 0.0007604 0.43631 33.3333
307 1FIQ FAD 0.002532 0.41945 33.3333
308 4CS4 AXZ 0.006484 0.41337 33.3333
309 4CS4 ANP 0.005336 0.41068 33.3333
310 1EXB NDP 0.02061 0.41008 33.3333
311 2J07 HDF 0.01028 0.4098 33.3333
312 2J07 FAD 0.01028 0.4098 33.3333
313 2R14 TXD 0.004291 0.40717 33.3333
314 1JUV NDP 0.00317 0.4064 33.3333
315 4LTN FMN 0.003944 0.42175 36.1111
316 1EDO NAP 0.009226 0.4234 38.8889
317 4C6F NCD 0.001388 0.42331 38.8889
318 4C6F DOR 0.001388 0.42331 38.8889
319 2DDH HXD 0.002561 0.40137 38.8889
320 4AF0 IMP 0.01132 0.40734 41.6667
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