Receptor
PDB id Resolution Class Description Source Keywords
3KJQ 1.8 Å EC: 3.4.22.61 CASPASE 8 WITH COVALENT INHIBITOR HOMO SAPIENS CASPASE 8 APOPTOSIS KINETICS PEPTIDOMIMETIC INHIBITOR URDISEASE MUTATION PHOSPHOPROTEIN PROTEASE THIOL PROTEASEALLOSTERIC HYDROLASE
Ref.: KINETIC AND STRUCTURAL CHARACTERIZATION OF CASPASE-CASPASE-8 INHIBITION BY A NOVEL CLASS OF IRREVERSIB INHIBITORS. BIOCHIM.BIOPHYS.ACTA V.1804 1817 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B94 A:480;
A:481;
Part of Protein;
Valid;
none;
none;
Ki = 1.32 uM
591.997 C26 H30 Cl N5 O9 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KJQ 1.8 Å EC: 3.4.22.61 CASPASE 8 WITH COVALENT INHIBITOR HOMO SAPIENS CASPASE 8 APOPTOSIS KINETICS PEPTIDOMIMETIC INHIBITOR URDISEASE MUTATION PHOSPHOPROTEIN PROTEASE THIOL PROTEASEALLOSTERIC HYDROLASE
Ref.: KINETIC AND STRUCTURAL CHARACTERIZATION OF CASPASE-CASPASE-8 INHIBITION BY A NOVEL CLASS OF IRREVERSIB INHIBITORS. BIOCHIM.BIOPHYS.ACTA V.1804 1817 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3KJQ Ki = 1.32 uM B94 C26 H30 Cl N5 O9 CC(=O)[C@H....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3KJQ Ki = 1.32 uM B94 C26 H30 Cl N5 O9 CC(=O)[C@H....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3KJQ Ki = 1.32 uM B94 C26 H30 Cl N5 O9 CC(=O)[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B94; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 B94 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KJQ; Ligand: B94; Similar sites found: 707
This union binding pocket(no: 1) in the query (biounit: 3kjq.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TU3 GNP 0.0001016 0.47578 None
2 2E1A MSE 0.0008007 0.43085 None
3 2HMT NAI 0.01183 0.41735 None
4 4K49 HFQ 0.01945 0.41218 None
5 1GVF PGH 0.0003528 0.41189 None
6 1PTR PRB 0.01476 0.40523 None
7 2PN6 GLN 0.0475 0.40373 None
8 1QD0 RR6 0.0025 0.40173 None
9 3VGL BGC 0.005009 0.41398 1.21951
10 3VGL ANP 0.01045 0.41052 1.21951
11 1SS4 CIT 0.000103 0.54706 1.30719
12 1SS4 GSH 0.00112 0.50233 1.30719
13 2NP9 YE1 0.0006148 0.45453 1.82927
14 2H8Z FMN 0.0008916 0.44373 1.82927
15 2H8Z 8CM 0.0008916 0.44373 1.82927
16 1A5Z NAD 0.004381 0.43569 1.82927
17 1A5Z FBP 0.002962 0.40994 1.82927
18 3U4C NDP 0.01071 0.40085 1.82927
19 1T26 NAI 0.02134 0.42817 2.10526
20 1T26 GBD 0.02134 0.42817 2.10526
21 2Q37 3AL 0.004857 0.411 2.10526
22 1ZK4 NAP 0.007069 0.44421 2.43902
23 1ZK4 AC0 0.007069 0.44421 2.43902
24 1JUV NDP 0.001577 0.43089 2.43902
25 3S2Y FMN 0.001319 0.4212 2.43902
26 3HY3 10F 0.002285 0.4197 2.43902
27 1REO FAD 0.01062 0.41222 2.43902
28 4FR3 0V4 0.03852 0.40733 2.43902
29 4FR3 LYS ARG ARG LYS SEP VAL 0.04329 0.40504 2.43902
30 3FPZ AHZ 0.002705 0.46296 3.04878
31 3Q2I HP7 0.001805 0.46173 3.04878
32 1V35 NAI 0.001312 0.45198 3.04878
33 1NNU NAD 0.006144 0.44803 3.04878
34 1NNU TCT 0.006144 0.44803 3.04878
35 1PL6 NAD 0.0007256 0.43706 3.04878
36 1PL6 572 0.001801 0.43706 3.04878
37 4IS0 1R4 0.0008932 0.4336 3.04878
38 4JP3 CIT 0.001209 0.41322 3.04878
39 3CXO 1N5 0.007123 0.41049 3.04878
40 3PFG TLO 0.01986 0.40185 3.04878
41 3PFG SAM 0.01986 0.40185 3.04878
42 4F8L GAL 0.00136 0.48628 3.15789
43 4IZC 1GZ 0.003671 0.44024 3.15789
44 1SNY NAP 0.001245 0.43491 3.15789
45 2B4Q NAP 0.002536 0.42712 3.15789
46 2IMF GSH 0.002188 0.42211 3.15789
47 2IMF TOM 0.002188 0.42211 3.15789
48 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.01128 0.41943 3.15789
49 3LZW FAD 0.0008056 0.45742 3.65854
50 3LZW NAP 0.004265 0.44329 3.65854
51 4QED NAP 0.002249 0.4292 3.65854
52 3WBF API 0.003288 0.4265 3.65854
53 2HGZ PBF 0.001938 0.42416 3.65854
54 4C0X AQN 0.003983 0.42061 3.65854
55 4C0X FMN 0.002879 0.42061 3.65854
56 1NF8 ISC 0.0007802 0.42013 3.65854
57 3SHR CMP 0.001521 0.41465 3.65854
58 3RO7 TDR 0.006686 0.40763 3.65854
59 2TPL HPP 0.007647 0.40247 3.65854
60 3WBF NAP 0.009794 0.4024 3.65854
61 1FL2 FAD 0.0006523 0.46349 3.87097
62 3KMT SAH 0.0003443 0.42448 4.20168
63 2BII MTV 0.0003193 0.45269 4.21053
64 1OAA OAA 0.001625 0.45015 4.21053
65 2E2R 2OH 0.001697 0.43937 4.21053
66 4HZD COA 0.004714 0.42252 4.21053
67 2OWZ F6P 0.008572 0.41609 4.21053
68 1IM8 SAI 0.003372 0.40967 4.21053
69 2Q8M AMP 0.002413 0.40229 4.21053
70 3F81 STT 0.00008113 0.52466 4.26829
71 3D2Y AH0 ALA FGA LYS 0.0001815 0.45358 4.26829
72 2BNF UTP 0.002411 0.43781 4.26829
73 3F3E LEU 0.002688 0.43476 4.26829
74 4IMG NGF 0.0006668 0.43447 4.26829
75 3WO0 ALA 0.002644 0.43392 4.26829
76 3WO0 ADP 0.002644 0.43392 4.26829
77 2IMP NAI 0.01396 0.4309 4.26829
78 4PTZ FMN 0.0006835 0.42969 4.26829
79 1V8K ANP 0.002814 0.42666 4.26829
80 2BNE U5P 0.003757 0.42476 4.26829
81 2WQP WQP 0.002294 0.42449 4.26829
82 1DAK ADP 0.006126 0.42314 4.26829
83 1DAK DPU 0.006126 0.42314 4.26829
84 3KO8 NAD 0.004584 0.41944 4.26829
85 2ET1 GLV 0.01916 0.40062 4.26829
86 1UJ5 5RP 0.002701 0.40051 4.26829
87 4EKV BTN 0.006434 0.41471 4.40252
88 3ZZS TRP 0.005593 0.41949 4.61538
89 1RM4 NDP 0.002212 0.45641 4.87805
90 1NZY BCA 0.000467 0.45328 4.87805
91 2BLE 5GP 0.004409 0.44338 4.87805
92 3TN7 NJP 0.001295 0.44016 4.87805
93 3RFV NAI 0.001175 0.43746 4.87805
94 1MDZ PLP 0.002331 0.43126 4.87805
95 3K37 BCZ 0.01601 0.42717 4.87805
96 4COQ SAN 0.003591 0.42256 4.87805
97 1F5F DHT 0.001378 0.41832 4.87805
98 4E28 9MZ 0.007716 0.40821 4.87805
99 1KDK DHT 0.004223 0.4077 4.87805
100 1MDZ DCS 0.01133 0.40474 4.87805
101 3RFV 15L 0.007835 0.40351 4.87805
102 2PJL 047 0.01378 0.40186 4.87805
103 3UXL CFI 0.02252 0.40045 4.87805
104 2JBZ COA 0.01087 0.41768 4.8951
105 3TA2 ATP 0.001199 0.44485 5.08475
106 3TA2 AKG 0.003294 0.42121 5.08475
107 3RF4 FUN 0.0008042 0.43691 5.17241
108 1U7Z PMT 0.0005452 0.45802 5.26316
109 4N02 FNR 0.002638 0.44844 5.26316
110 2RHW C0E 0.004778 0.44325 5.26316
111 1R6W 164 0.0002549 0.44319 5.26316
112 4LWA Q13 0.002104 0.44134 5.26316
113 1ZFJ IMP 0.003954 0.43397 5.26316
114 1LVL FAD 0.004346 0.43225 5.26316
115 4OE4 NAD 0.002242 0.42994 5.26316
116 1M5B BN1 0.00844 0.4297 5.26316
117 4A3R CIT 0.00538 0.42018 5.26316
118 1UBY DMA 0.001509 0.41685 5.26316
119 2C2A ADP 0.001682 0.41509 5.26316
120 2QXX TTP 0.01067 0.40963 5.26316
121 1CBF SAH 0.002297 0.40784 5.26316
122 1MZV AMP 0.001282 0.40575 5.26316
123 1LVL NAD 0.004565 0.40464 5.26316
124 1V1A ADP 0.008641 0.40456 5.26316
125 4Q3R XA2 0.008301 0.40108 5.26316
126 2GJ3 FAD 0.01241 0.40018 5.26316
127 1ULE GLA GAL NAG 0.002187 0.44653 5.33333
128 2ALG DAO 0.001608 0.42194 5.43478
129 2ALG HP6 0.001608 0.42194 5.43478
130 2FR6 URI 0.0004645 0.43824 5.47945
131 2FR6 CTN 0.004428 0.4014 5.47945
132 3MB5 SAM 0.001008 0.46458 5.4878
133 2PTZ PAH 0.0002413 0.44407 5.4878
134 2AE2 NAP 0.002087 0.44255 5.4878
135 2AE2 PTO 0.002087 0.44255 5.4878
136 1EYQ NAR 0.0002959 0.42344 5.4878
137 2Q2V NAD 0.004393 0.42141 5.4878
138 2GYI HYA 0.01857 0.41863 5.4878
139 1RP0 AHZ 0.02167 0.418 5.4878
140 1JQI CAA 0.003195 0.41572 5.4878
141 4QN7 G39 0.007901 0.41337 5.4878
142 2Z9C DTC 0.004734 0.41063 5.4878
143 1Z44 NPO 0.03706 0.40902 5.4878
144 1W55 C 0.01936 0.40822 5.4878
145 1MOQ GLP 0.002926 0.40817 5.4878
146 2VJJ RAM GLC GAL NAG NAG GLC 0.02612 0.40379 5.4878
147 1JIL 485 0.004712 0.40229 5.4878
148 2Z9C FMN 0.004967 0.40142 5.4878
149 2IYG FMN 0.001566 0.40912 5.64516
150 1RSD PSB 0.03889 0.4335 5.78512
151 1YRX FMN 0.001734 0.40012 5.78512
152 3IIS PID 0.02274 0.41762 5.96026
153 2HGS ADP 0.0001285 0.46591 6.09756
154 1RYI GOA 0.0014 0.45285 6.09756
155 1X1T NAD 0.00473 0.44859 6.09756
156 2C7G FAD 0.005425 0.4373 6.09756
157 2C7G ODP 0.006311 0.43371 6.09756
158 1RYI FAD 0.003751 0.43299 6.09756
159 2DTX BMA 0.003409 0.43267 6.09756
160 1JQ5 NAD 0.0326 0.4292 6.09756
161 1E2S CSN 0.0006216 0.42636 6.09756
162 2HGS GSH 0.0009484 0.41963 6.09756
163 4PO2 ASN ARG LEU LEU LEU THR GLY 0.002779 0.41468 6.09756
164 1QS8 IVA VAL VAL STA ALA STA 0.003325 0.41169 6.09756
165 1Y7P RIP 0.0002621 0.40895 6.09756
166 3PY5 AMP 0.002198 0.40854 6.09756
167 2C31 TZD 0.04551 0.4051 6.09756
168 2PNZ UDP 0.007235 0.40342 6.09756
169 1V2X SAM 0.004483 0.40311 6.09756
170 1UJ2 ADP 0.007738 0.40227 6.09756
171 3PA8 621 0.0000132 0.55537 6.31579
172 1UXG FUM 0.0005397 0.46458 6.31579
173 1UXG NAD 0.0005397 0.46458 6.31579
174 3NYQ MCA 0.0005938 0.45514 6.31579
175 3NYQ AMP 0.0006425 0.45514 6.31579
176 3TKA SAM 0.0002511 0.45268 6.31579
177 1C0I FAD 0.001985 0.44843 6.31579
178 1C0I BE2 0.001985 0.44843 6.31579
179 1VDC FAD 0.002264 0.44785 6.31579
180 3DCM SAM 0.000303 0.44744 6.31579
181 3BW2 FMN 0.001186 0.44027 6.31579
182 3KMZ EQO 0.0009903 0.43882 6.31579
183 1E5F PLP 0.0004588 0.43374 6.31579
184 1N1G BCP 0.00288 0.43124 6.31579
185 2V6O FAD 0.01285 0.43038 6.31579
186 4CKL SM8 0.001106 0.42814 6.31579
187 1SG4 CO8 0.001867 0.428 6.31579
188 3R35 4CO 0.003275 0.42402 6.31579
189 1GV0 NAD 0.003753 0.42033 6.31579
190 4IXW IXW 0.001601 0.41917 6.31579
191 4RJK PYR 0.008602 0.41873 6.31579
192 1K97 ASP 0.02947 0.41716 6.31579
193 1K97 CIR 0.02947 0.41716 6.31579
194 1Q0H FOM 0.01112 0.41684 6.31579
195 2IXB NAD 0.005649 0.41453 6.31579
196 2IXB A2G 0.008843 0.41453 6.31579
197 1Q0H NDP 0.01638 0.41133 6.31579
198 4M37 SAH 0.003313 0.4081 6.31579
199 4LXH C1E 0.002647 0.40774 6.31579
200 4MWV BCZ 0.01311 0.40645 6.31579
201 1K6M AGS 0.00642 0.4007 6.31579
202 2HJ3 FAD 0.004117 0.40636 6.4
203 2WCV FUC 0.00112 0.40268 6.42857
204 1WKL ATP 0.02123 0.40877 6.56934
205 4GLJ RHB 0.0001087 0.48477 6.70732
206 1A69 FMB 0.003116 0.45137 6.70732
207 3WE0 FAD 0.005254 0.42879 6.70732
208 4HA6 FAD 0.005294 0.42865 6.70732
209 1I2B UPG 0.009112 0.42682 6.70732
210 1I2B NAD 0.009112 0.42682 6.70732
211 1I2B USQ 0.009112 0.42682 6.70732
212 4KXV TDP DX5 0.005856 0.42192 6.70732
213 2R14 FMN 0.003432 0.41762 6.70732
214 2R14 TXD 0.00515 0.41614 6.70732
215 4DA6 GA2 0.03146 0.40346 6.70732
216 2RCN GDP 0.001587 0.40294 6.70732
217 3I51 45C 0.002401 0.40236 6.70732
218 2Y6P CTP 0.001719 0.4018 6.70732
219 1EJE FMN 0.0003511 0.4016 6.70732
220 1OD6 PNS 0.01187 0.41964 6.875
221 3EAU PDN 0.004722 0.45209 7.31707
222 3EAU NDP 0.004722 0.45209 7.31707
223 3BL6 FMC 0.0002392 0.44907 7.31707
224 1EXB NDP 0.009974 0.43417 7.31707
225 2PWY SAH 0.001293 0.42924 7.31707
226 1RZM E4P 0.003672 0.42877 7.31707
227 3RKR NAP 0.000311 0.4285 7.31707
228 2PT9 S4M 0.001947 0.42571 7.31707
229 4BG1 IVL 0.001607 0.42195 7.31707
230 4BG1 OGA 0.001607 0.42195 7.31707
231 3E5H GNP 0.002457 0.42015 7.31707
232 4GQB 0XU 0.01288 0.41887 7.31707
233 3ICC NAP 0.005185 0.41728 7.31707
234 4LFL TG6 0.0007548 0.41559 7.31707
235 1Z45 NAD 0.006309 0.41132 7.31707
236 2PT9 2MH 0.008366 0.41123 7.31707
237 1RZM PEP 0.003849 0.4096 7.31707
238 1NXJ TLA 0.003142 0.40389 7.31707
239 1ECM TSA 0.001326 0.40265 7.33945
240 3BAZ NAP 0.0001409 0.47025 7.36842
241 3GEG NAD 0.0002555 0.46361 7.36842
242 1TIW TFB 0.001161 0.45088 7.36842
243 1TIW FAD 0.001161 0.45088 7.36842
244 4O8A FAD 0.0007059 0.45071 7.36842
245 1B8U NAD 0.0004401 0.44339 7.36842
246 1B8U OAA 0.001164 0.44339 7.36842
247 1SAY PYR 0.01646 0.44094 7.36842
248 3IAE D7K 0.001311 0.43994 7.36842
249 4MP8 NAD 0.002222 0.43816 7.36842
250 4MP8 MLI 0.002222 0.43816 7.36842
251 1YOE RIB 0.001537 0.43434 7.36842
252 3PC3 P1T 0.0008173 0.43315 7.36842
253 2XK9 XK9 0.002826 0.43038 7.36842
254 3IU9 T07 0.008456 0.43037 7.36842
255 3SFI 3SF 0.004133 0.43024 7.36842
256 2X61 CH 0.004257 0.42868 7.36842
257 3V1V GST 0.000814 0.42686 7.36842
258 2XSU PIE 0.002203 0.42669 7.36842
259 2NVK FAD 0.005673 0.4255 7.36842
260 1ML4 PAL 0.002095 0.42201 7.36842
261 1H2B NAJ 0.004299 0.42179 7.36842
262 2YPO PHE 0.003554 0.42127 7.36842
263 3IO3 ADP 0.001345 0.42087 7.36842
264 4IVG ANP 0.01078 0.42067 7.36842
265 1P4C FMN 0.0188 0.41959 7.36842
266 1MVQ MMA 0.004777 0.41745 7.36842
267 4G1V FAD 0.003834 0.41718 7.36842
268 1LO8 4CA 0.01981 0.41616 7.36842
269 2D2I NAP 0.003312 0.41511 7.36842
270 2AQJ FAD 0.01992 0.41479 7.36842
271 2AQJ TRP 0.01925 0.41479 7.36842
272 3M0J OAF 0.005661 0.41449 7.36842
273 3JYY PPV 0.0129 0.41369 7.36842
274 3L0E G58 0.00456 0.41276 7.36842
275 2FWP CIT 0.006561 0.41192 7.36842
276 4GYW UDP 0.007294 0.4113 7.36842
277 4AIG FLX 0.0009835 0.41076 7.36842
278 3JDW ORN 0.002009 0.40999 7.36842
279 3DNT ATP 0.004199 0.40948 7.36842
280 1DKU AP2 0.006298 0.40796 7.36842
281 2XCG XCG 0.008958 0.40524 7.36842
282 2QS8 MET 0.008325 0.40521 7.36842
283 3HPF GAE 0.01342 0.40396 7.36842
284 4HZX G39 0.01782 0.40288 7.36842
285 3K56 IS3 0.002716 0.40284 7.36842
286 3MBG FAD 0.001486 0.43029 7.91367
287 2YVF NAD 0.002104 0.45882 7.92683
288 2YVF FAD 0.002025 0.45882 7.92683
289 1MVN PCO 0.002758 0.45038 7.92683
290 2Q1S NAI 0.001816 0.44813 7.92683
291 2AMV BIN 0.005036 0.43479 7.92683
292 3JYN NDP 0.002271 0.43299 7.92683
293 4R33 TRP 0.003308 0.42639 7.92683
294 4R33 SAH 0.003308 0.42639 7.92683
295 2RGH FAD 0.01095 0.41264 7.92683
296 1UMP SQA 0.006715 0.40469 7.92683
297 4BUY F37 0.02274 0.40411 7.92683
298 3P3N AKG 0.01035 0.40269 7.92683
299 6FIV 3TL 0.00215 0.40657 7.9646
300 1C1L GAL BGC 0.001327 0.44858 8.0292
301 1DRV A3D 0.0153 0.41259 8.05861
302 2P8O BVA 0.002535 0.40844 8.39695
303 1NJR XYL 0.0001673 0.47086 8.42105
304 1GS5 NLG 0.0003174 0.4675 8.42105
305 1GS5 ANP 0.0003174 0.4675 8.42105
306 3HF3 FMN 0.0003311 0.45013 8.42105
307 3DDC GNP 0.0005499 0.44716 8.42105
308 3ZV6 NAD 0.002025 0.44414 8.42105
309 3ZV6 4HB 0.002142 0.44414 8.42105
310 1XVV CCQ 0.001822 0.44392 8.42105
311 1FIQ MTE 0.001087 0.44179 8.42105
312 1FIQ SAL 0.001276 0.44179 8.42105
313 1HFS L04 0.002045 0.43354 8.42105
314 1Q3Q ANP 0.007378 0.43224 8.42105
315 1OLS TDP 0.005499 0.42887 8.42105
316 1S8F GDP 0.001853 0.42813 8.42105
317 2J7T 274 0.002216 0.42805 8.42105
318 2P2V CSF 0.007966 0.42629 8.42105
319 1CKN GTP 0.0002524 0.42567 8.42105
320 1I9G SAM 0.008609 0.42154 8.42105
321 1CKM GTP 0.0003373 0.42099 8.42105
322 3FC2 IBI 0.004157 0.41856 8.42105
323 3DLA NXX 0.007881 0.4166 8.42105
324 3VPD ANP 0.00237 0.41551 8.42105
325 1FIQ FAD 0.006741 0.41505 8.42105
326 2B7N NTM 0.000167 0.41421 8.42105
327 1PFK ADP 0.001558 0.41409 8.42105
328 1YOA FMN 0.03105 0.4132 8.42105
329 2OZE AGS 0.002171 0.41305 8.42105
330 1VE3 SAM 0.002189 0.41292 8.42105
331 1DSS NAD 0.005745 0.40734 8.42105
332 3CKZ ZMR 0.01566 0.40708 8.42105
333 1I0Z OXM 0.02159 0.4064 8.42105
334 3V91 UPG 0.02143 0.40634 8.42105
335 4HVK PMP 0.00096 0.40624 8.42105
336 4HE2 AMP 0.009702 0.4051 8.42105
337 2R40 20E 0.006416 0.40394 8.42105
338 4OJ8 2TQ 0.005435 0.40349 8.42105
339 2A0W DIH 0.01524 0.40007 8.42105
340 2J07 FAD 0.002913 0.44408 8.53659
341 2J07 HDF 0.002913 0.44408 8.53659
342 1ME8 RVP 0.008727 0.44009 8.53659
343 1V5F FAD 0.02788 0.43619 8.53659
344 1V5F TPP 0.02788 0.43619 8.53659
345 2ZE3 AKG 0.00006444 0.4322 8.53659
346 4BAS GNP 0.0011 0.42822 8.53659
347 4LHM AZZ 0.003817 0.41536 8.53659
348 3CIP ATP 0.01083 0.41469 8.53659
349 1OMZ UD2 0.01261 0.41282 8.53659
350 3RK0 AMP 0.001418 0.41069 8.53659
351 3VHZ SOG 0.02893 0.4089 8.53659
352 4U36 TNR 0.005637 0.40613 8.53659
353 1GEX PLP HSA 0.006295 0.40579 8.53659
354 3BK2 U5P 0.00208 0.40463 8.53659
355 1T0I FMN 0.003719 0.40425 8.53659
356 3VHZ L2P GLC MAN SGA 0.04819 0.40159 8.53659
357 4AT0 FAD 0.02887 0.40079 8.53659
358 3ZZL TRP 0.01001 0.41331 8.57143
359 3O55 FAD 0.004466 0.41162 8.8
360 3UEC ALA ARG TPO LYS 0.01097 0.4074 8.90411
361 2Q97 ATP 0.0004866 0.44372 9.14634
362 1F3L SAH 0.0006353 0.43928 9.14634
363 3M31 FAD 0.0009444 0.43451 9.14634
364 1ZJ6 G3D 0.0004825 0.42773 9.14634
365 1QF5 GDP 0.00988 0.42069 9.14634
366 1QF5 RPL 0.00988 0.42069 9.14634
367 3W54 RNB 0.0009374 0.41981 9.14634
368 1E7S NAP 0.004832 0.41851 9.14634
369 3QV9 QV7 0.004227 0.41351 9.14634
370 4KCF FMN 0.001798 0.41178 9.14634
371 2HW1 FRU 0.0004263 0.40609 9.14634
372 4KCF AKM 0.005737 0.40424 9.14634
373 3S9K CIT 0.0001559 0.55301 9.47368
374 1DXY NAD 0.000181 0.46779 9.47368
375 9LDB NAD 0.0005355 0.45551 9.47368
376 1I52 CTP 0.0008362 0.44632 9.47368
377 2R42 FPS 0.0004883 0.43959 9.47368
378 4M5P FMN 0.0007702 0.43413 9.47368
379 2DDH HXD 0.0008578 0.43234 9.47368
380 2C1Q BTN 0.00357 0.43184 9.47368
381 9LDT NAD 0.002298 0.43018 9.47368
382 3S7O LBV 0.003131 0.4248 9.47368
383 4KQI NIO 0.004051 0.42032 9.47368
384 4KQI RBZ 0.004051 0.42032 9.47368
385 1VQ2 DDN 0.02058 0.41543 9.47368
386 2QV7 ADP 0.0005163 0.4117 9.47368
387 4C12 ADP 0.01964 0.41096 9.47368
388 1KWK GAL 0.00324 0.40651 9.47368
389 4UAL 3FV 0.002905 0.40623 9.47368
390 1IR1 CAP 0.003838 0.40567 9.47368
391 3DG6 MUC 0.002593 0.40359 9.47368
392 4B7J G39 0.01436 0.40056 9.47368
393 4G87 UD1 0.0278 0.40033 9.47368
394 2F59 INI 0.001434 0.41983 9.55414
395 3CH5 GDP 0.007135 0.41289 9.61539
396 3FC4 EDO 0.001468 0.46018 9.7561
397 2HV8 GTP 0.0005745 0.44467 9.7561
398 1DR1 HBI 0.001922 0.44074 9.7561
399 1DR1 NAP 0.001922 0.44074 9.7561
400 1NUS APC 0.002782 0.43737 9.7561
401 1NUS NMN 0.003454 0.43737 9.7561
402 1T8U UAP SGN IDS SGN 0.002857 0.43477 9.7561
403 2HVW DDN 0.0005487 0.42835 9.7561
404 1V7R CIT 0.01366 0.42382 9.7561
405 2NXW TPP 0.005114 0.41752 9.7561
406 3HZS M0E 0.009548 0.41607 9.7561
407 4L6C 0BT 0.002805 0.41452 9.7561
408 4CKU P2F 0.01846 0.40911 9.7561
409 1LYX PGA 0.00198 0.40789 9.7561
410 1T8U A3P 0.003599 0.40673 9.7561
411 4OHB 5HM 0.002745 0.40497 9.7561
412 2HVW DCP 0.002782 0.40246 9.7561
413 3WCS MAN NAG 0.0009957 0.40095 9.7561
414 4Q0P 0MK 0.001186 0.48572 10.3659
415 1OIK C26 0.0002869 0.44129 10.3659
416 1LC8 33P 0.001051 0.4378 10.3659
417 1EP2 FMN 0.00119 0.43725 10.3659
418 1EDO NAP 0.01033 0.43232 10.3659
419 4U9W COA 0.0005856 0.43219 10.3659
420 1CL2 PPG 0.001123 0.4259 10.3659
421 1EP2 ORO 0.004958 0.42047 10.3659
422 3SJ7 NDP 0.00431 0.41658 10.3659
423 3GE7 AFQ 0.009815 0.40727 10.3659
424 1UZN NAP 0.002459 0.40674 10.3659
425 3C1O NAP 0.006314 0.40421 10.3659
426 5CG1 NAD BBN 0.01092 0.40052 10.3659
427 2V5E SCR 0.0002855 0.50955 10.5263
428 3OND NAD 0.001334 0.45758 10.5263
429 3OND ADN 0.001334 0.45758 10.5263
430 3OIG NAD 0.004957 0.44117 10.5263
431 2D37 FMN 0.001053 0.43777 10.5263
432 1M7Y PPG 0.00174 0.43364 10.5263
433 2J0W ADP 0.0005715 0.43259 10.5263
434 4AF0 IMP 0.006144 0.42945 10.5263
435 3O7B SAH 0.001167 0.42319 10.5263
436 1XMV ADP 0.01054 0.42185 10.5263
437 3DAG FEG 0.002862 0.41917 10.5263
438 3OIG IMJ 0.007319 0.41244 10.5263
439 2GDZ NAD 0.006556 0.41066 10.5263
440 1FS5 TLA 0.005815 0.40933 10.5263
441 1H65 GDP 0.003613 0.40853 10.5263
442 2NT8 ATP 0.007119 0.40791 10.5263
443 4JWX 1N4 0.005002 0.40502 10.5263
444 4AF0 MOA 0.006251 0.40438 10.5263
445 1UF5 CDT 0.003055 0.40326 10.5263
446 2D37 NAD 0.009624 0.40137 10.5263
447 4NES UD1 0.004743 0.40028 10.5263
448 1G0N PHH 0.001027 0.4564 10.9756
449 1G8S MET 0.001183 0.44337 10.9756
450 3IL6 B83 0.0007572 0.43238 10.9756
451 1G0N NDP 0.003584 0.43072 10.9756
452 3ZS7 ATP 0.00176 0.4223 10.9756
453 1TOI HCI 0.004417 0.41615 10.9756
454 4CS4 ANP 0.009005 0.41318 10.9756
455 1D6H COA 0.01873 0.40557 10.9756
456 2CSN CKI 0.00641 0.40548 10.9756
457 1I36 NAP 0.007011 0.40087 10.9756
458 1YGC 905 0.001879 0.41743 11.1111
459 1JCM 137 0.0003348 0.4606 11.5789
460 1RY2 AMP 0.0002535 0.46029 11.5789
461 1GSA ADP 0.002195 0.44842 11.5789
462 1GSA GSH 0.002453 0.44067 11.5789
463 1GR0 NAD 0.007797 0.44009 11.5789
464 4OYA 1VE 0.01284 0.44008 11.5789
465 4W6Z 8ID 0.002553 0.43454 11.5789
466 3DER ALA LYS 0.0007703 0.43413 11.5789
467 2GSD NAD 0.00251 0.43368 11.5789
468 2NS1 ADP 0.003824 0.42446 11.5789
469 3E8N ATP 0.01141 0.41375 11.5789
470 3E8N VRA 0.01141 0.41375 11.5789
471 4TSK NDP 0.02002 0.41338 11.5789
472 3QUR ADP 0.008013 0.40843 11.5789
473 3QUR FM4 0.008013 0.40843 11.5789
474 4KS1 2H8 0.01655 0.40784 11.5789
475 1UDB UFG 0.02267 0.40754 11.5789
476 1UDB NAD 0.02267 0.40754 11.5789
477 4NAT ADP 0.04988 0.40668 11.5789
478 3KJI ADP 0.002513 0.40639 11.5789
479 4NAT 2W5 0.01644 0.4024 11.5789
480 3CQD ATP 0.01857 0.40021 11.5789
481 1TB4 PEJ 0.0005648 0.45311 11.5854
482 1PGP 6PG 0.003018 0.43157 11.5854
483 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.0046 0.4283 11.5854
484 1A27 NAP 0.002904 0.42477 11.5854
485 2P8B NSK 0.03113 0.42457 11.5854
486 1B9I PXG 0.001757 0.4241 11.5854
487 1A27 EST 0.0009656 0.42178 11.5854
488 2G86 UMP 0.01013 0.42103 11.5854
489 4D7M TDC 0.003378 0.41788 11.5854
490 3H86 AP5 0.01192 0.41599 11.5854
491 3A8U PLP 0.003557 0.41391 11.5854
492 2WUF KEM 0.005368 0.40536 11.5854
493 3MPI GRA 0.03638 0.40003 11.5854
494 2BGM NAJ 0.00529 0.43851 12.1951
495 2VBQ BSJ 0.003753 0.42538 12.1951
496 3O03 NAP 0.002911 0.42042 12.1951
497 4E13 NAD 0.002337 0.41575 12.1951
498 4WVH ASP HIS ASP ALA HIS ALA 0.0007038 0.4093 12.1951
499 1UOU CMU 0.002187 0.4063 12.1951
500 1T0S BML 0.01733 0.40445 12.1951
501 1OGD RIP 0.00004889 0.44355 12.2137
502 2BJK NAD 0.001851 0.45544 12.6316
503 1HDR NAD 0.005196 0.43339 12.6316
504 1QY1 PRZ 0.0009385 0.43086 12.6316
505 2ZX7 ZX7 0.002541 0.42777 12.6316
506 2VAR ANP 0.001198 0.42681 12.6316
507 1D3V ABH 0.001978 0.42545 12.6316
508 4O1M NAD 0.003933 0.41952 12.6316
509 1P9B GDP 0.001414 0.41791 12.6316
510 1WNG SAH 0.001959 0.41675 12.6316
511 2F2U M77 0.001431 0.41564 12.6316
512 3TO7 COA 0.01099 0.41062 12.6316
513 1OGZ EQU 0.001479 0.41003 12.6316
514 4IAE 1DX 0.02003 0.40874 12.6316
515 2VAR KDF 0.00162 0.40859 12.6316
516 3SUC ATP 0.002568 0.40715 12.6316
517 3PVT 3HC 0.01478 0.4043 12.6316
518 1O6B ADP 0.02476 0.40127 12.6316
519 1P9B IMO 0.008025 0.40015 12.6316
520 1LDM NAD 0.004884 0.44418 12.8049
521 1WVG APR 0.001198 0.43395 12.8049
522 3T31 FAD 0.01623 0.41597 12.8049
523 3T31 DCQ 0.01746 0.41597 12.8049
524 1WVG CXY 0.003022 0.41328 12.8049
525 1UKW FAD 0.01549 0.40346 12.8049
526 2YBQ UP2 0.003002 0.43166 13.4146
527 3K3K A8S 0.001492 0.42122 13.4146
528 3HAZ FAD 0.004441 0.41872 13.4146
529 3HAZ NAD 0.005588 0.41343 13.4146
530 1YS4 NAP 0.004053 0.40838 13.4146
531 2YBQ SAH 0.003962 0.40515 13.4146
532 4PLG OXM 0.000261 0.47631 13.6842
533 4PLG NAI 0.000261 0.47631 13.6842
534 1SOW NAD 0.001022 0.44566 13.6842
535 2JE7 XMM 0.0009808 0.43898 13.6842
536 1PR9 NAP 0.001869 0.43641 13.6842
537 2EJU SAH 0.0005196 0.43641 13.6842
538 3D3W NAP 0.001821 0.43424 13.6842
539 1G41 ADP 0.008996 0.42707 13.6842
540 2DKH 3HB 0.004961 0.42593 13.6842
541 4CO3 ATP 0.006441 0.42462 13.6842
542 4CMF PXG 0.01103 0.42025 13.6842
543 2RHQ GAX 0.00002743 0.41985 13.6842
544 2YFT DQR 0.001432 0.41543 13.6842
545 1YB5 NAP 0.00706 0.41423 13.6842
546 1QPB PYM 0.004765 0.41201 13.6842
547 1WHT BZS 0.0001338 0.4109 13.6842
548 2DKH FAD 0.008402 0.41001 13.6842
549 4G28 0W8 0.0008132 0.408 13.6842
550 2XVF FAD 0.01392 0.40538 13.6842
551 4L7I SAM 0.003212 0.4046 13.6842
552 1QPB TPP 0.007409 0.40447 13.6842
553 3IOI 1GW 0.01119 0.4038 13.6842
554 3PNL ADP 0.00605 0.40169 13.6842
555 2AC7 ADN 0.02207 0.40083 13.6842
556 1H9G COA MYR 0.009347 0.40049 13.6842
557 1QW9 KHP 0.008795 0.40009 13.6842
558 4INB 1F6 0.00009427 0.46664 13.6986
559 3QVL 5HY 0.01117 0.42078 14.0244
560 1IUP ALQ 0.008664 0.40582 14.0244
561 1N6B DMZ 0.01579 0.40312 14.0244
562 4BMO FMN 0.00154 0.42969 14.2857
563 1KYQ NAD 0.0009819 0.42601 14.6341
564 1A8R GTP 0.001543 0.42067 14.6341
565 2NX1 RP5 0.00568 0.41044 14.6341
566 4NVP 7CH 0.01533 0.40158 14.6341
567 1R37 NAD 0.001498 0.44157 14.7368
568 1BDB NAD 0.008036 0.43835 14.7368
569 2P1O IHP 0.001908 0.43205 14.7368
570 2P1O NLA 0.001908 0.43205 14.7368
571 2J8Z NAP 0.002003 0.42979 14.7368
572 1RKD ADP 0.002684 0.4288 14.7368
573 1RKD RIB 0.002684 0.4288 14.7368
574 1JA9 PYQ 0.00227 0.42763 14.7368
575 4NTD FAD 0.004269 0.42759 14.7368
576 1UWZ THU 0.0008637 0.42357 14.7368
577 4AXD ANP 0.005456 0.42105 14.7368
578 1XIU REA 0.001265 0.41971 14.7368
579 2YB9 HA0 0.00544 0.41389 14.7368
580 2P1M IHP 0.007263 0.40335 14.7368
581 1JA9 NDP 0.04596 0.40333 14.7368
582 1FW1 GSH 0.00147 0.40274 14.7368
583 1KOL NAD 0.0007876 0.45542 15.2439
584 4W97 UCA 0.007527 0.40124 15.2439
585 1SB8 UD2 0.0004258 0.48237 15.7895
586 1SB8 NAD 0.0003641 0.48147 15.7895
587 1OYB HBA 0.0003254 0.45779 15.7895
588 4B8V NDG NAG NAG NAG 0.00057 0.44824 15.7895
589 1P72 ADP 0.001081 0.4433 15.7895
590 1V6A TRE 0.0008909 0.44164 15.7895
591 1LTH NAD 0.01213 0.41999 15.7895
592 2YYJ FAD 0.03095 0.41619 15.7895
593 2YYJ 4HP 0.03095 0.41619 15.7895
594 3CQ5 PMP 0.001285 0.40085 15.7895
595 1NW5 SAM 0.005308 0.40033 15.7895
596 1TDF NAP 0.00181 0.46711 15.8537
597 1TDF FAD 0.00122 0.45829 15.8537
598 1KBI PYR 0.001827 0.42837 15.8537
599 1KBI FMN 0.001827 0.42837 15.8537
600 1KBJ FMN 0.002226 0.42344 15.8537
601 1EZV SMA 0.003425 0.41765 16.2162
602 1JYQ MAZ PTR PTM ASN 0.0326 0.4 16.6667
603 2NLI FMN 0.002131 0.45561 16.8421
604 2NLI LAC 0.002308 0.45561 16.8421
605 2OYS FMN 0.0002195 0.45491 16.8421
606 1O9U ADZ 0.00336 0.44591 16.8421
607 1Q7E MET 0.001006 0.43856 16.8421
608 4TMK T5A 0.001801 0.43576 16.8421
609 2EWM NAD 0.002 0.43261 16.8421
610 1BUC CAA 0.001175 0.4326 16.8421
611 4KQL 1SG 0.01026 0.42872 16.8421
612 2ZB3 NDP 0.002859 0.42366 16.8421
613 1HV9 UD1 0.004577 0.41946 16.8421
614 2BTO GTP 0.008986 0.41424 16.8421
615 3FS8 ACO 0.03724 0.41345 16.8421
616 2PTR 2SA 0.004418 0.4133 16.8421
617 2ZJ3 G6P 0.002704 0.41144 16.8421
618 1HV9 COA 0.01662 0.40985 16.8421
619 1VJT NAD 0.003276 0.40828 16.8421
620 3FS8 TDR 0.04128 0.40779 16.8421
621 1ZUW DGL 0.001162 0.40284 16.8421
622 3ZOD HQE 0.0005342 0.44934 17.0732
623 3ZOD FMN 0.0005342 0.44934 17.0732
624 1BGQ RDC 0.0009998 0.43865 17.0732
625 1R6D DAU 0.004769 0.43741 17.0732
626 1R6D NAD 0.005448 0.43571 17.0732
627 1H6C SIN 0.0006374 0.46277 17.6829
628 1RYD NDP 0.00116 0.44973 17.6829
629 1H6C NDP 0.002067 0.43944 17.6829
630 1CSI CMX 0.02023 0.40059 17.6829
631 1CSI OAA 0.02023 0.40059 17.6829
632 2C5S AMP 0.0003658 0.44405 17.8947
633 4MOB COA 0.003088 0.43338 17.8947
634 3Q9T FAY 0.003514 0.43107 17.8947
635 3LIH RAF 0.000949 0.42657 17.8947
636 2Y7P SAL 0.001723 0.42362 17.8947
637 3ZPG 5GP 0.01253 0.418 17.8947
638 4CCO OGA 0.004285 0.40772 17.8947
639 4KCT FDP 0.0004616 0.42843 18.2927
640 4FWE FAD 0.005763 0.4271 18.2927
641 4GUT FAD 0.04593 0.40475 18.2927
642 1PEA ACM 0.0002009 0.4949 18.9024
643 1R27 MGD 0.0009046 0.45296 18.9474
644 3I28 34N 0.002976 0.44193 18.9474
645 1L3I SAH 0.001915 0.42757 18.9474
646 4A8T PAO 0.01823 0.41775 18.9474
647 4A8H PUW 0.005426 0.41459 18.9474
648 3UC5 ATP 0.008314 0.43069 19.1083
649 1XHL NDP 0.001211 0.44269 20
650 1NVU GTP 0.007356 0.43084 20
651 2VEZ ACO 0.002898 0.42342 20
652 4PB2 5UD 0.001405 0.42016 20
653 2VEZ G6P 0.003916 0.41959 20
654 2JAR UMP 0.002184 0.41295 20
655 3VKX T3 0.003649 0.40744 20
656 2RDT FMN 0.001465 0.46104 21.0526
657 2EFJ SAH 0.0001687 0.45235 21.0526
658 2RDT 2RD 0.004974 0.44513 21.0526
659 1H82 GZZ 0.006691 0.43618 21.0526
660 1H82 FAD 0.005986 0.43618 21.0526
661 4B4D FAD 0.00084 0.43269 21.0526
662 4UBP HAE 0.0009674 0.42936 21.0526
663 1UAY ADN 0.001514 0.41217 21.0526
664 1VBH PEP 0.0004429 0.40287 21.0526
665 2XBP ATP 0.004881 0.4324 21.2389
666 3ZLM ANP 0.001237 0.42224 22.1053
667 3P0F BAU 0.003567 0.40075 22.1053
668 1UW1 ADP 0.0005977 0.40254 22.5
669 2QIA U20 0.02885 0.40407 22.561
670 3BY8 MLT 0.001986 0.44074 23.1579
671 1F8F NAD 0.01682 0.4153 23.1579
672 1DLJ NAI 0.01759 0.41154 23.1579
673 1DLJ UGA 0.01759 0.41154 23.1579
674 2F01 BTQ 0.03964 0.40457 23.1579
675 2F01 BTN 0.03964 0.40457 23.1579
676 3T1A 5MA 0.004477 0.40122 23.1579
677 4USQ FAD 0.006196 0.41654 23.1707
678 1TUF AZ1 0.00007203 0.47967 23.7805
679 3NCQ ATP 0.0007098 0.43548 24.2105
680 2YHW BM3 0.00209 0.43047 24.2105
681 2Q28 TPP 0.006858 0.40433 24.2105
682 3FSJ D7K 0.04792 0.40251 24.2105
683 1SQ5 ADP 0.0014 0.41089 24.3902
684 4C2G ALA ALA ALA ALA 0.0009402 0.40558 24.3902
685 3OZG SSI 0.002737 0.40502 25
686 1NVV GNP 0.001565 0.42941 25.2632
687 3ZRR PXG 0.002911 0.41022 25.2632
688 4EPM AMP 0.004559 0.4081 25.2632
689 2NU8 COA 0.007231 0.40488 25.2632
690 4NE2 ADP 0.001146 0.44499 26.2195
691 1ZK7 FAD 0.004333 0.43414 26.2195
692 4NE2 SH2 0.002725 0.43222 26.2195
693 4G4S LDZ 0.001993 0.41234 26.2195
694 1RHC F42 ACN 0.007115 0.40924 26.2195
695 3N5O GSH 0.001119 0.42387 26.3158
696 4QDF 30Q 0.00376 0.4168 26.3158
697 2Y7G AAE 0.002596 0.40587 26.3158
698 4QDC ASD 0.008906 0.40202 26.3158
699 1YBH FAD 0.01225 0.43647 28.4211
700 1YBH P22 0.0123 0.40095 28.4211
701 3UR0 SVR 0.007731 0.42264 29.4737
702 2P41 SAH 0.0002808 0.44645 30.5263
703 3TCT 3MI 0.01379 0.41759 34.7368
704 1QO0 BMD 0.003616 0.42243 35.7895
705 1SC3 MLI 0.00000000003753 0.60517 35.9756
706 3MAG 3MA 0.002936 0.45795 40
707 3MCT SAH 0.003898 0.40727 40
Pocket No.: 2; Query (leader) PDB : 3KJQ; Ligand: B94; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3kjq.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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