Receptor
PDB id Resolution Class Description Source Keywords
1hxw 1.8 Å EC: 3.4.23.16 HIV-1 PROTEASE DIMER COMPLEXED WITH A-84538 HUMAN IMMUNODEFICIENCY VIRUS 1 ASPARTYL PROTEASE HYDROLASE ASPARTIC PROTEINASE HIV HYDRHYDROLASE INHIBITOR COMPLEX
Ref.: ABT-538 IS A POTENT INHIBITOR OF HUMAN IMMUNODEFICI VIRUS PROTEASE AND HAS HIGH ORAL BIOAVAILABILITY IN PROC.NATL.ACAD.SCI.USA V. 92 2484 1995
Ligand Information
Ligand Validity Binding Data Ligand Warnings Chemaxon Viewer Molecular Weight (Da) Formula SMILES
RIT Valid Ki = 15 pM none 720.944
C37 H48 N6 O5 S2
CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O
90% Homology Family

The Class containing this family consists of a total of 19 families.

Leader:    2I0D     CRYSTAL STRUCTURE OF AD-81 COMPLEXED WITH WILD TYPE HIV-1 PR
No: PDB id Binding Data Representative ligand
1 1MER Ki = 10 nM DMQ
2 1HVR Ki = 0.31 nM XK2
3 2NXL Kd = 6.2 uM GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA
4 2BPV Ki = 21.2 nM 1IN
5 1G35 Ki = 7.3 nM AHF
6 2QI5 Ki = 0.014 nM MZ7
7 3CKT Ki = 0.48 uM YDP
8 1K6T Kd = 24 nM XN1
9 2R43 Ki = 1 uM G3G
10 2AVS Ki = 27 nM MK1
11 2IDW Ki = 1.3 nM 017
12 2I4V Kd = 9.7 pM DJR
13 7HVP Ki = 0.24 nM ACE SER LEU ASN PHE CH2 PRO ILE VAL OME
14 1NPV ic50 = 5.7 nM L27
15 1HIV Ki < 1 nM NOA HIS CAV ILE APY
16 2F3K Kd = 0.95 nM RO1
17 3R4B - 74T
18 1AJV Ki = 19.1 nM NMB
19 1LZQ Ki = 4.1 nM BOC PO0 PHE GLU PHE NH2
20 1GNM Ki = 560 nM U0E
21 3KDB Kd = 0.14 nM 006
22 1A94 Ki = 14 nM ARG VAL LEU PHE GLU ALA NLE NH2
23 1HVK Ki = 77 pM A79
24 1B6K Ki = 1.8 nM PI5
25 4DQF - 017
26 1QBT Ki = 0.024 nM 146
27 2R38 Ki = 0.036 uM G4G
28 3BXS Ki = 8 uM DRS
29 2QD7 Ki = 0.8 nM 065
30 3DK1 Ki = 0.18 nM G05
31 2BB9 ic50 = 0.44 nM AKC
32 4FM6 - TYR ASP GLN ILE ILE ILE
33 1HEG Ki = 18 nM ALA ALA PHE OHE GLY VAL VAL OME
34 4FLG - GLN ILE ILE
35 4FL8 - TYR ASP GLN ILE IL0 ILE GLU
36 2FGV Kd = 760 nM QNC ASN HPH DIQ NTB
37 1EC0 Ki = 3.2 nM BED
38 1W5X Ki = 4 nM BE5
39 1K6C Kd = 33 nM MK1
40 1MSN Kd = 81 nM JE2
41 2PSV Ki = 58 nM MUV
42 1DMP Ki = 0.28 nM DMQ
43 2QNP Ki = 0.39 uM QN2
44 3S53 Ki = 0.23 nM 017
45 1HXB Ki = 0.12 nM QNC ASN HPH DIQ NTB
46 1HSG Ki = 2.45 nM MK1
47 1IIQ Ki = 33 nM BOC PS0 PHE GLN PHE NH2
48 2AZ8 ic50 = 6 nM CBZ ALA VAL PHE
49 2QI1 Ki = 50 nM MZ4
50 1K6P Kd = 44 nM XN3
51 1RL8 - RIT
52 1Z1R Ki = 0.6 nM HBH
53 3OK9 Ki = 5.9 pM G52
54 2AVO Ki = 1.4 nM MK1
55 2IEO Ki = 3.2 nM 017
56 3NU6 Ki = 0.5 nM 478
57 3B7V - ASN LEU LNT GLN ILE
58 1SDU Ki = 86 pM MK1
59 1B6J Ki = 12 nM PI1
60 4DQC - 017
61 3MXE Ki = 0.097 nM K54
62 2HB3 Ki = 0.0045 nM GRL
63 3DCR ic50 = 6.3 nM ACE THR ILE NLH GLN AAR
64 7UPJ Ki = 3.2 nM INU
65 1EBZ Ki = 0.4 nM BEC
66 1YTG - PRO ILE VAL NH2
67 3NWQ - 2NC
68 4FE6 Ki < 0.3 nM 0TQ
69 1HBV Ki = 430 nM GAN
70 1D4I Ki = 1.4 nM BEG
71 4DJQ Ki = 0.048 nM M86
72 1HXW Ki = 15 pM RIT
73 1T7I - 017
74 2F8G Ki = 2 nM 017
75 1KJG - GLY ALA GLU THR PHE TYR VAL ASP GLY ALA
76 1AAQ Ki = 3 nM PSI
77 3NU9 Ki = 0.9 nM 478
78 2QNQ Kd = 0.77 uM QN3
79 4A6C Ki = 4.2 nM QG9
80 1MT9 - ARG PRO GLY ASN PHE LEU GLN SER ARG PRO
81 1B6L Ki = 5 nM PI4
82 1MRX Kd = 55 nM K57
83 2UY0 Ki = 120 nM HV1
84 2QD8 Ki = 0.85 nM 065
85 2PWC Ki = 0.27 uM G3G
86 1HVJ Ki = 4 pM A78
87 2HS1 Ki = 3.3 nM 017
88 3EKY Kd = 0.23 nM DR7
89 1T7J Ka = 1.7e+10 M^-1 478
90 1W5V Ki = 7.1 nM BE3
91 2R5Q Ki = 2.7 nM 1UN
92 3M9F ic50 = 0.007 nM 595
93 3MXD Ki = 1.47 nM K53
94 1MES Ki = 20 nM DMP
95 3KDC Kd = 0.52 nM JZP
96 3NUJ Ki = 0.41 nM 478
97 2Q5K Ki = 0.005 nM AB1
98 2FLE Ki = 14 nM AI
99 3HAW Kd = 1.01 uM 2NC
100 3EKV Kd = 0.39 nM 478
101 2QI4 Ki = 0.036 nM MZ6
102 2AVV Ki = 0.55 nM MK1
103 2AOH Ki = 36.3 uM VAL SER PHE ASN FRD PRO GLN ILE THR ALA
104 3GI4 Ki = 0.016 nM K60
105 1GNN Ki = 2100 nM U0E
106 3D1Z Ki = 1.6 nM 017
107 1FG6 - ACE THR ILE NLE NLE GLN ARG
108 1T3R Ki = 14 pM 017
109 3HBO Kd = 8.2 uM 2NC
110 2WKZ Ki = 1.7 nM 5AH
111 1BV7 Ki = 0.5 nM XV6
112 1HPS Ki = 0.6 nM RUN
113 1ZSR Ki = 0.15 nM BOC PS0 PHE GLU PHE NH2
114 2I4U Ki = 2.7 pM DJR
115 2O4N Kd = 15010 pM TPV
116 3BC4 Ki = 4.5 uM LLG LLG
117 3LZS Kd = 0.0109 nM 017
118 2AOC Ki = 13 uM ACE OLT ILE 2AO NLE GLN ARG NH2 THR
119 2ZGA Ki = 0.48 uM YDP
120 3BGB Ki = 0.9 uM LJG
121 2NXD Kd = 2.2 uM GLY ALA ASP ILE PHE TYR LEU ASP GLY ALA
122 2PK6 Kd = 13 pM O33
123 3S56 Ki = 0.24 nM ROC
124 4DJR Ki = 0.003 nM 0KJ
125 4A6B Ki = 12 nM QG8
126 1A8G Ki = 7.4 nM CBZ HV5 HV8 VAL HV7
127 1HIH Ki = 9 nM C20
128 1KZK Ki = 41 pM JE2
129 3FX5 Ki < 1 nM KNI
130 2FXD ic50 = 12 nM DR7
131 2NNP - ROC
132 3KFN - 4DX
133 3R0W ic50 = 30.3 uM RSY
134 2P3A Ki = 11 nM 3TL
135 3OU3 - LEU ASN PHE PRO ILE SER PRO
136 2Q55 Ki = 2.04 nM MU0
137 1HTG ic50 = 3.8 nM G37
138 2PYN Ki = 7 nM 1UN
139 1VIK Ki = 0.3 nM BAY
140 2NNK - ROC
141 1XL5 Ki = 45 nM 190
142 1HPV Ki = 0.6 nM 478
143 2I4X Kd = 9.7 pM KGQ
144 4HVP Ki = 0.78 uM ACE THR ILE NLE NLE GLN ARG NH2
145 1D4J Ki = 4.4 nM MSC
146 2JE4 - SER LEU ASN PHM PRO ILE VME
147 4DQB - 017
148 1FFI - ACE THR ILE NLE NLE GLN ARG
149 1A8K - ARG VAL LEU PHE GLU ALA NLE NH2
150 1C70 Ki = 0.05 nM L75
151 1B6P Ki = 3 nM PI7
152 3NYG - 2NC
153 3D20 Ki = 5 nM 017
154 2QI0 Ki = 42 nM MZ3
155 1FEJ - ACE THR ILE NLE NLE GLN ARG
156 1C6Z - ROC
157 2Q3K - MUW
158 2F81 Ki = 0.03 nM 017
159 2R3T Ki = 1.4 uM G4G
160 1KJ7 - PRO ALA THR ILE MET MET GLN ARG GLY ASN
161 3KF0 - 3TL
162 1MTR Ki = 4 nM BOC PHM TYR ILE GLY CH2
163 3EL9 Kd = 4 nM DR7
164 1K2B - ARG VAL DCL PHE GLU ALA NLE NH2
165 3NU5 Ki = 4.5 nM 478
166 3JVY - 017
167 1ZTZ Ki = 66 nM CB5
168 2NXM Kd = 0.54 uM GLY ALA GLN THR PHE TYR VAL ASP GLY ALA
169 1ZP8 Ki = 1.7 nM AB2
170 4E43 - ASN LEU LEU GLN LYS LYS
171 1D4S Ki = 0.008 nM TPV
172 3JW2 - 017
173 3PWM - 017
174 2O4K Kd = 35 pM DR7
175 1HPO Ki = 0.6 nM UNI
176 3LZV Kd = 0.026 nM 017
177 3H5B ic50 = 26 nM 031
178 2AOD Ki = 2.17 uM ACE OLT ILE 2AO NLE GLN ARG NH2 THR
179 1AID Ki = 15 uM THK
180 1EC3 Ki = 0.92 nM MS3
181 3EKP Kd = 1.3 nM 478
182 2UXZ Ki = 3.3 nM HI1
183 3I7E ic50 = 1.2 nM DJR
184 2O4S Kd = 31 pM AB1
185 3EKW Kd = 10.9 nM DR7
186 3I8W Ki = 4.9 nM CB5
187 3OTY - GLU THR PHE TYR VAL ASP GLY
188 2Q54 Ki = 0.98 nM MU1
189 1MT8 - LYS ALA ARG VAL LEU ALA GLU ALA MET SER
190 2HS2 Ki = 4.9 nM 017
191 3EL1 Kd = 0.23 nM DR7
192 3KDD Kd = 3.45 nM JZQ
193 3DCK - ACE THR ILE NLK GLN AAR
194 2Z4O Ki = 0.27 nM 065
195 2F80 Ki = 6.6 nM 017
196 1TCX Ki = 112 nM IM1
197 4DJO Ki = 0.003 nM MK5
198 1PRO Ki = 5 pM A88
199 1QBR Ki = 0.027 nM XV6
200 1T7K Ki = 1.37 nM BH0
201 1HVI Ki = 84 pM A77
202 2BPZ Ki = 39.8 nM 3IN
203 8HVP Ki < 1 nM VAL SER GLN ASN LOV ILE VAL
204 3TL9 - ROC
205 1MET Ki = 0.4 nM DMP
206 3TLH Ki = 1.5 nM 3TL
207 2QNN Ki = 0.07 uM QN1
208 3KFS - 2FX
209 2QHZ Ki = 53 nM MZ2
210 4DQH - 017
211 1N49 - RIT
212 1M0B Ki = 1.53 nM BOC PO0 PHE GLU PHE NH2
213 2Q63 Ki = 9.9 nM 1UN
214 1AXA - U0E
215 1D4Y Ki = 0.008 nM TPV
216 1SGU Ki = 4235 nM MK1
217 2AZ9 ic50 = 22 nM CBZ ALA VAL PHE
218 1W5Y Ki = 3.3 nM BE6
219 1A30 Ki = 50 uM GLU ASP LEU
220 1IZI Ki = 0.26 nM Q50
221 1MRW Kd = 0.2 nM K57
222 1Z1H Ki = 4 nM HBB
223 2QI3 Ki = 0.063 nM MZ5
224 1K2C - ARG VAL DCL PHE GLU ALA NLE NH2
225 1ODX - OTB HPH DMN HPH OTB
226 3D1Y Ki = 6 nM ROC
227 1NPA ic50 = 2 nM 3NH
228 3EL5 Kd = 18.9 nM 1UN
229 2AOE Ki = 0.024 uM ARG VAL DCL PHE GLU ALA NLN
230 1K6V Kd = 120 nM XN2
231 3SPK ic50 = 3.02 nM TPV
232 2PYM Ki = 18 nM 1UN
233 2Q64 Ki = 0.07 nM 1UN
234 1EBW Ki = 0.9 nM BEI
235 3NU4 Ki = 1.5 nM 478
236 1WBM - BLL
237 2A4F - AAU
238 3D1X Ki = 2.2 nM ROC
239 1QBU Ki = 0.058 nM 846
240 3B80 - ASN LEU LNT GLN ILE
241 4DQE - 017
242 1HTF ic50 = 148 nM G26
243 2I0D Ki = 0.0008 nM MUT
244 2I4W Ki = 2.6 pM KGQ
245 1NPW ic50 = 2 nM LGZ
246 1AJX Ki = 12.2 nM AH1
247 3OUA - GLY ASN PHE LEU GLN SER ARG
248 1GNO Ki = 20 nM U0E
249 3AID Ki = 137 nM ARQ
250 1D4K Ki = 0.6 nM PI8
251 2R3W Ki = 0.128 uM G3G
252 3TKG - ROC
253 1FFF - ARG VAL DCL PHE GLU ALA NLE NH2
254 4PHV ic50 = 0.67 nM VAC
255 3GI5 Ki = 0.006 nM K62
256 1BWB Ki = 3.8 nM 146
257 1NH0 Ki ~ 0.18 nM KI2 PHE GLU GLU NH2
258 1WBK - 568
259 3EKT Kd = 0.026 nM 017
260 1C6Y Ki = 0.31 nM MK1
261 2O4L Kd = 608 pM TPV
262 3OXC Ki = 0.8 nM ROC
263 3BVA Ka = 31.7 M^-1 2NC
264 1ODW Ki = 100 nM OTB HPH DMN HPH OTB
265 2BBB ic50 = 2.4 nM HH1
266 1MSM Kd = 33 pM JE2
267 2AZB ic50 = 64 nM CBZ ALA VAL PHE
268 1BDQ Ki = 460 nM IM1
269 3OTS - GLN ASN TYR PRO ILE VAL GLN
270 2CEM Ki = 12 nM 2AH
271 2NMY - ROC
272 2QCI Ki = 4.6 nM 065
273 2AVQ Ki = 41 uM ACE THR ILE 2AO NLE GLN ARG NH2
274 1DAZ - ARG VAL DCL PHE GLU ALA NLE
275 2AZC ic50 = 183 nM CBZ ALA VAL PHE CBZ ALA VAL PHE
276 1B6M Ki = 4 nM PI6
277 2WL0 Ki = 16 nM 5AH
278 1HEF Ki = 1 nM VAL PHE OHE OME PHE VAL
279 1U8G - KI2 PHE GLU GLU NH2
280 1IZH Ki = 0.02 uM Q50
281 1F7A - LYS ALA ARG VAL LEU ALA GLU ALA MET SER
282 1SH9 Ki = 932 nM RIT
283 1MTB - QNC ASN HPH DIQ NTB
284 3LZU Kd = 0.087 nM 017
285 1FG8 - ARG VAL DCL PHE GLU ALA NLE NH2
286 1TSU - ARG GLN ALA ASN PHE LEU GLY LYS
287 3TH9 Ki = 20 nM 9Y9
288 3NUO Ki = 0.16 nM 478
289 1C6X - 3IN
290 3KFP - 3TL
291 1A9M Ki = 119 nM U0E
292 3EL4 Kd = 67.4 nM ROC
293 1D4H Ki = 0.1 nM BEH
294 2O4P Kd = 19 pM TPV
295 2IEN Ki = 1.3 nM 017
296 3A2O Ki = 0.83 nM KNJ
297 1SP5 - TYR ASP GLN ILE LEU
298 1BV9 Ki = 1.1 nM XV6
299 2FDD ic50 = 4.8 nM 385
300 1VIJ Ki = 0.3 nM BAY
301 1HVL Ki = 1000 pM A76
302 2BPY Ki = 39.8 nM 3IN
303 3OUC - THR ILE MET MET GLN ARG GLY
304 2AVM Ki = 2 uM ACE THR ILE 2AO NLE GLN ARG NH2
305 1K1T - ARG VAL DCL PHE GLU ALA NLE
306 3CYX Ki = 10 nM ROC
307 1XL2 Ki = 1.5 uM 189
308 1QBS Ki = 0.34 nM DMP
309 1ODY Ki = 8 nM LP1
310 2PK5 Kd = 20 pM 075
311 2CEJ Ki = 2.4 nM 1AH
312 3PWR - ROC
313 1FF0 - ACE THR ILE NLE NLE GLN ARG
314 1EBK - ARG VAL DCL PHE GLU ALA NLN
315 3I6O ic50 = 7 nM GR6
316 2FNS - ARG GLN ALA ASN PHE LEU GLY LYS ILE ASN
317 1TSQ - ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN
318 1MEU Ki = 0.8 uM DMP
319 2FXE - DR7
320 1HOS Ki = 2.8 nM PHP
321 3EKX Kd = 0.39 nM 1UN
322 1MT7 - VAL SER GLN ASN TYR PRO ILE VAL GLN ASN
323 1HVS Ki = 50 pM A77
324 2QI6 Ki = 0.027 nM MZ8
325 3R0Y ic50 = 14.53 uM RSZ
326 1EBY Ki = 0.2 nM BEB
327 3BGC Ki = 9.6 uM LJH
328 1CPI ic50 = 39 nM CH2 CBG ASN TYR CH2 PRO ILE VAL NH2
329 1FGC - ACE THR ILE NLE NLE GLN ARG
330 1ZLF Ki = 1000 nM BOC PS0 PHE GLN PHE NH2
331 1K1U - ARG VAL DCL PHE GLU ALA NLE
332 1DIF Ki = 22 pM A85
333 1D4L Ki = 1.7 nM PI9
334 2I4D Ki = 2.1 pM QFI
335 3GI6 Ki = 0.006 nM D78
336 3OUB - GLN VAL ASN PHE LEU GLY LYS
337 3KFR - 1F1
338 1OHR Ki = 2 nM 1UN
339 3CYW Ki = 17 nM 017
340 2I0A Ki = 0.004 nM MUI
341 2A1E - IPF
342 3JVW - DMP
343 1HWR Ki = 4.7 nM 216
344 2BQV Ki = 9 nM A1A
345 2AOG Ki = 0.53 uM ACE THR ILE 2AO NLE GLN ARG NH2 2DO
346 1UPJ - U01
347 1DW6 - ARG VAL DCL PHE GLU ALA NLN
348 1EC1 Ki = 1.2 nM BEE
349 1BWA Ki = 25 nM XV6
350 2AQU Ki = 0.48 nM DR7
351 1ZSF Ki = 0.12 nM BOC PR0 PHE GLU PHE NH2
352 2FGU Kd = 0.66 nM QNC ASN HPH DIQ NTB
353 3NU3 Ki = 0.15 nM 478
354 3EKQ Kd = 176 nM ROC
355 2QHY Ki = 33 nM MZ1
356 1ZPA Ki = 4 nM A83
357 1SDT Ki = 540 pM MK1
358 2QD6 Ki = 2.1 nM 065
359 2FNT - ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN
360 3NWX - KVS
361 1G2K Ki = 11 nM NM1
362 1KJH - ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE
363 3S54 Ki = 0.23 nM 017
364 2PSU Ki = 24 nM MUU
365 4DJP Ki = 0.028 nM M73
366 2PQZ Ki = 2.15 uM G0G
367 2AID Ki = 15 uM THK
368 2CEN Ki = 5 nM 4AH
369 3GGA - GGW
370 2J9K - THR ILE NLE NLE GLN ARG ACE NH2
371 3BXR Ki = 0.8 uM DRR
372 1KJF - ARG PRO GLY ASN PHE LEU GLN SER ARG PRO
373 2PWR Ki = 0.26 uM G4G
374 2NPH - TYR VAL ASP GLY ALA
375 1SBG Ki = 18 nM IM1
376 1HVH Ki = 11 nM Q82
377 1ZJ7 Ki = 86 nM BOC PS0 PHE GLU PHE NH2
378 1SDV Ki = 1810 pM MK1
379 3EL0 Kd = 34.1 nM 1UN
380 3HAU Kd = 0.42 uM 2NC
381 2NMZ - ROC
382 3ST5 Ki = 5 pM G89
383 3DJK Ki = 26 pM G55
384 4DFG Ki = 1.8 pM 0JV
385 1EC2 Ki = 0.1 nM BEJ
386 2QI7 Ki = 0.062 nM MZ9
387 1YTH - ACE SER LEU ASN PHE
388 1HPX Ki = 5.5 pM KNI
389 3BVB Ka = 3.3e+06 M^-1 017
390 3HDK Kd = 17.5 uM 2NC
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