COUNTERACTING HIV-1 PROTEASE DRUG RESISTANCE: STRUCTURAL ANALYSIS OF MUTANT PROTEASES COMPLEXED WITH XV638 AND S D146, CYCLIC UREA AMIDES WITH BROAD SPECIFICITIES
PDB id Source Resolution
1BV7 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 2.0 angstroms
Ligand Information
Ligand Validity Binding
Data		 Ligand
Warnings		 Eolus Viewer
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Viewer		 Molecular
Weight
(Da)		 Formula SMILES
XV6 Valid Ki =  0.5 nM   launch gocavviewer-lite   758.908
C41 H38 N6 O5 S2
 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O)O

COUNTERACTING HIV-1 PROTEASE DRUG RESISTANCE: STRUCTURAL ANALYSIS OF MUTANT PROTEASES COMPLEXED WITH XV638 AND SD146, CYCLIC UREA AMIDES WITH BROAD SPECIFICITIES. BIOCHEMISTRY V. 37 15042 1998

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90% Homology Family

The Class containing this family consists of a total of 77 families.
Leader:    2I0D
CRYSTAL STRUCTURE OF AD-81 COMPLEXED WITH WILD
TYPE HIV-1 PR
PDB id Binding data Representative ligand
2I0D Ki = 8.0E-4 nM MUT
1A30 Ki = 50.0 uM GLU-ASP-LEU
1A8G Ki = 7.4 nM CBZ-HV5-HV8-VAL-HV7
1A8K   ARG-VAL-LEU-PHE-GLU-ALA-NLE-NH2
1A94 Ki = 14.0 nM ARG-VAL-LEU-PHE-GLU-ALA-NLE-NH2
1A9M Ki = 119.0 nM U0E
1AAQ Ki = 3.0 nM PSI
1AID Ki = 15.0 uM THK
1AJV Ki = 19.1 nM NMB
1AJX Ki = 12.2 nM AH1
1AXA   U0E
1B6J Ki = 12.0 nM PI1
1B6K Ki = 1.8 nM PI5
1B6L Ki = 5.0 nM PI4
1B6M Ki = 4.0 nM PI6
1B6P Ki = 3.0 nM PI7
1BV7 Ki = 0.5 nM XV6
1BV9 Ki = 1.1 nM XV6
1BWA Ki = 25.0 nM XV6
1BWB Ki = 3.8 nM 146
1C70 Ki = 0.05 nM L75
1CPI ic50 = 39.0 nM CH2-CBG-ASN-TYR-CH2-PRO-ILE-VAL-NH2
1D4H Ki = 0.1 nM BEH
1D4I Ki = 1.4 nM BEG
1D4J Ki = 4.4 nM MSC
1D4K Ki = 0.6 nM PI8
1D4L Ki = 1.7 nM PI9
1D4S Ki = 0.0080 nM TPV
1D4Y Ki = 0.0080 nM TPV
1DAZ   ARG-VAL-DCL-PHE-GLU-ALA-NLE
1DIF Ki = 22.0 pM A85
1DMP Ki = 0.28 nM 450
1DW6   ARG-VAL-DCL-PHE-GLU-ALA-NLN
1EBK   ARG-VAL-DCL-PHE-GLU-ALA-NLN
1EBW Ki = 0.9 nM BEI
1EBY Ki = 0.2 nM BEB
1EBZ Ki = 0.4 nM BEC
1EC0 Ki = 3.2 nM BED
1EC1 Ki = 1.2 nM BEE
1EC2 Ki = 0.1 nM BEJ
1EC3 Ki = 0.92 nM MS3
1F7A   LYS-ALA-ARG-VAL-LEU-ALA-GLU-ALA-MET-SER
1FEJ   ACE-THR-ILE-NLE-NLE-GLN-ARG
1FF0   ACE-THR-ILE-NLE-NLE-GLN-ARG
1FFF   ARG-VAL-DCL-PHE-GLU-ALA-NLE-NH2
1FFI   ACE-THR-ILE-NLE-NLE-GLN-ARG
1FG6   ACE-THR-ILE-NLE-NLE-GLN-ARG
1FG8   ARG-VAL-DCL-PHE-GLU-ALA-NLE-NH2
1FGC   ACE-THR-ILE-NLE-NLE-GLN-ARG
1G2K Ki = 11.0 nM NM1
1G35 Ki = 7.3 nM AHF
1GNM Ki = 560.0 nM U0E
1GNN Ki = 2100.0 nM U0E
1GNO Ki = 20.0 nM U0E
1HBV Ki = 430.0 nM GAN
1HEF Ki = 1.0 nM VAL-PHE-OHE-OME-PHE-VAL
1HEG Ki = 18.0 nM ALA-ALA-PHE-OHE-GLY-VAL-VAL-OME
1HIH Ki = 9.0 nM C20
1HIV Ki < 1.0 nM NOA-HIS-CAV-ILE-APY
1HOS Ki = 2.8 nM PHP
1HPO Ki = 0.6 nM UNI
1HPS Ki = 0.6 nM RUN
1HPV Ki = 0.6 nM 478
1HPX Ki = 5.5 pM KNI
1HSG Ki = 2.45 nM MK1
1HTF ic50 = 148.0 nM G26
1HTG ic50 = 3.8 nM G37
1HVH Ki = 11.0 nM Q82
1HVI Ki = 84.0 pM A77
1HVJ Ki = 4.0 pM A78
1HVK Ki = 77.0 pM A79
1HVL Ki = 1000.0 pM A76
1HVR Ki = 0.31 nM XK2
1HVS Ki = 50.0 pM A77
1HWR Ki = 4.7 nM 216
1HXB Ki = 0.12 nM QNC-ASN-HPH-DIQ-NTB
1HXW Ki = 15.0 pM RIT
1IIQ Ki = 33.0 nM BOC-PS0-PHE-GLN-PHE-NH2
1IZH Ki = 0.02 uM Q50
1IZI Ki = 0.26 nM Q50
1K1T   ARG-VAL-DCL-PHE-GLU-ALA-NLE
1K1U   ARG-VAL-DCL-PHE-GLU-ALA-NLE
1K2B   ARG-VAL-DCL-PHE-GLU-ALA-NLE-NH2
1K2C   ARG-VAL-DCL-PHE-GLU-ALA-NLE-NH2
1K6C Kd = 33.0 nM MK1
1K6P Kd = 44.0 nM XN3
1K6T Kd = 24.0 nM XN1
1K6V Kd = 120.0 nM XN2
1KJ7   PRO-ALA-THR-ILE-MET-MET-GLN-ARG-GLY-ASN
1KJF   ARG-PRO-GLY-ASN-PHE-LEU-GLN-SER-ARG-PRO
1KJG   GLY-ALA-GLU-THR-PHE-TYR-VAL-ASP-GLY-ALA
1KJH   ILE-ARG-LYS-ILE-LEU-PHE-LEU-ASP-GLY-ILE
1KZK Ki = 41.0 pM JE2
1LZQ Ki = 4.1 nM BOC-PO0-PHE-GLU-PHE-NH2
1M0B Ki = 1.53 nM BOC-PO0-PHE-GLU-PHE-NH2
1MER Ki = 10.0 nM DMQ
1MES Ki = 20.0 nM DMP
1MET Ki = 0.4 nM DMP
1MEU Ki = 0.8 uM DMP
1MRW Kd = 0.2 nM K57
1MRX Kd = 55.0 nM K57
1MSM Kd = 33.0 pM K64
1MSN Kd = 81.0 nM K64
1MT7   VAL-SER-GLN-ASN-TYR-PRO-ILE-VAL-GLN-ASN
1MT8   LYS-ALA-ARG-VAL-LEU-ALA-GLU-ALA-MET-SER
1MT9   ARG-PRO-GLY-ASN-PHE-LEU-GLN-SER-ARG-PRO
1MTB   QNC-ASN-HPH-DIQ-NTB
1MTR Ki = 4.0 nM BOC-PHM-TYR-ILE-GLY-CH2
1N49   RIT
1NH0 Ki ~ 0.18 nM KI2-PHE-GLU-GLU-NH2
1NPA ic50 = 2.0 nM 3NH
1NPV ic50 = 5.7 nM L27
1NPW ic50 = 2.0 nM LGZ
1ODW Ki = 100.0 nM OTB-HPH-DMN-HPH-OTB
1ODX   OTB-HPH-DMN-HPH-OTB
1ODY Ki = 8.0 nM LP1
1OHR Ki = 2.0 nM 1UN
1PRO Ki = 5.0 pM A88
1QBR Ki = 0.027 nM 638
1QBS Ki = 0.34 nM DMP
1QBT Ki = 0.024 nM 146
1QBU Ki = 0.058 nM 846
1RL8   RIT
1SBG Ki = 18.0 nM IM1
1SDT Ki = 540.0 pM MK1
1SDU Ki = 86.0 pM MK1
1SDV Ki = 1810.0 pM MK1
1SP5   TYR-ASP-GLN-ILE-LEU
1T3R Ki = 14.0 pM 017
1T7I   017
1T7J Ka = 1.69999995E10 M^-1 478
1T7K Ki = 1.37 nM BH0
1TCX Ki = 112.0 nM IM1
1TSQ   ARG-GLN-VAL-ASN-PHE-LEU-GLY-LYS-ILE-ASN
1TSU   ARG-GLN-ALA-ASN-PHE-LEU-GLY-LYS
1U8G   KI2-PHE-GLU-GLU-NH2
1UPJ   U01
1VIJ Ki = 0.3 nM BAY
1VIK Ki = 0.3 nM BAY
1W5V Ki = 7.1 nM BE3
1W5W Ki = 1.6 nM BE4
1W5X Ki = 4.0 nM BE5
1W5Y Ki = 3.3 nM BE6
1WBK   568
1WBM   BLL
1XL2 Ki = 1.5 uM 189
1XL5 Ki = 45.0 nM 190
1YTG   PRO-ILE-VAL-NH2
1YTH   ACE-SER-LEU-ASN-PHE
1Z1H Ki = 4.0 nM HBB
1Z1R Ki = 0.6 nM HBH
1ZJ7 Ki = 86.0 nM BOC-PS0-PHE-GLU-PHE-NH2
1ZLF Ki = 1000.0 nM BOC-PS0-PHE-GLN-PHE-NH2
1ZP8 Ki = 1.7 nM AB2
1ZPA Ki = 4.0 nM A83
1ZSF Ki = 0.12 nM BOC-PR0-PHE-GLU-PHE-NH2
1ZSR Ki = 0.15 nM BOC-PS0-PHE-GLU-PHE-NH2
1ZTZ Ki = 66.0 nM CB5
2A1E   IPF
2A4F   AAU
2AID Ki = 15.0 uM THK
2AOC Ki = 13.0 uM ACE-OLT-ILE-2AO-NLE-GLN-ARG-NH2-THR
2AOD Ki = 2.17 uM ACE-OLT-ILE-2AO-NLE-GLN-ARG-NH2-THR
2AOE Ki = 0.024 uM ARG-VAL-DCL-PHE-GLU-ALA-NLN
2AOG Ki = 0.53 uM ACE-THR-ILE-2AO-NLE-GLN-ARG-NH2-2DO
2AOH Ki = 36.3 uM VAL-SER-PHE-ASN-FRD-PRO-GLN-ILE-THR-ALA
2AQU Ki = 0.48 nM DR7
2AVM Ki = 2.0 uM ACE-THR-ILE-2AO-NLE-GLN-ARG-NH2
2AVO Ki = 1.4 nM MK1
2AVQ Ki = 41.0 uM ACE-THR-ILE-2AO-NLE-GLN-ARG-NH2
2AVS Ki = 27.0 nM MK1
2AVV Ki = 0.55 nM MK1
2AZ8 ic50 = 6.0 nM CBZ-ALA-VAL-PHE
2AZ9 ic50 = 22.0 nM CBZ-ALA-VAL-PHE
2BB9 ic50 = 0.44 nM AKC
2BBB ic50 = 2.4 nM HH1
2BPV Ki = 21.2 nM 1IN
2BPY Ki = 39.8 nM 3IN
2BPZ Ki = 39.8 nM 3IN
2BQV Ki = 9.0 nM A1A
2CEJ Ki = 2.4 nM 1AH
2CEM Ki = 12.0 nM 2AH
2CEN Ki = 5.0 nM 4AH
2F3K Kd = 0.95 nM RO1
2F80 Ki = 6.6 nM 017
2F81 Ki = 0.03 nM 017
2F8G Ki = 2.0 nM 017
2FGU Kd = 0.66 nM QNC-ASN-HPH-DIQ-NTB
2FGV Kd = 760.0 nM QNC-ASN-HPH-DIQ-NTB
2FLE Ki = 14.0 nM AI
2FNS   ARG-GLN-ALA-ASN-PHE-LEU-GLY-LYS-ILE-ASN
2FNT   ARG-GLN-VAL-ASN-PHE-LEU-GLY-LYS-ILE-ASN
2FXE   DR7
2HB3 Ki = 0.0045 nM GRL
2HS1 Ki = 3.3 nM 017
2HS2 Ki = 4.9 nM 017
2I0A Ki = 0.0040 nM MUI
2I4D Ki = 2.1 pM QFI
2I4U Ki = 2.7 pM DJR
2I4V Kd = 9.7 pM DJR
2I4W Ki = 2.6 pM KGQ
2I4X Kd = 9.7 pM KGQ
2IDW Ki = 1.3 nM 017
2IEN Ki = 1.3 nM 017
2IEO Ki = 3.2 nM 017
2NMY   ROC
2NMZ   ROC
2NNK   ROC
2NNP   ROC
2NPH   ALA-GLU-THR-PHE
2NXD Kd = 2.2 uM GLY-ALA-ASP-ILE-PHE-TYR-LEU-ASP-GLY-ALA
2NXL Kd = 6.2 uM GLY-ALA-GLU-VAL-PHE-TYR-VAL-ASP-GLY-ALA
2NXM Kd = 0.54 uM GLY-ALA-GLN-THR-PHE-TYR-VAL-ASP-GLY-ALA
2O4K Kd = 35.0 pM DR7
2O4L Kd = 608.0 pM TPV
2O4P Kd = 19.0 pM TPV
2O4S Kd = 31.0 pM AB1
2P3B Ki = 3.3 nM 3TL
2PK5 Kd = 20.0 pM 075
2PK6 Kd = 13.0 pM O33
2PQZ Ki = 2.15 uM G0G
2PSU Ki = 24.0 nM MUU
2PSV Ki = 58.0 nM MUV
2PWC Ki = 0.27 uM G3G
2PWR Ki = 0.26 uM G4G
2PYM Ki = 18.0 nM 1UN
2PYN Ki = 7.0 nM 1UN
2Q3K   MUW
2Q54 Ki = 0.98 nM MU1
2Q55 Ki = 2.04 nM MU0
2Q5K Ki = 0.0050 nM AB1
2Q63 Ki = 9.9 nM 1UN
2Q64 Ki = 0.07 nM 1UN
2QCI Ki = 4.6 nM 065
2QD6 Ki = 2.1 nM 065
2QD7 Ki = 0.8 nM 065
2QD8 Ki = 0.85 nM 065
2QHY Ki = 33.0 nM MZ1
2QHZ Ki = 53.0 nM MZ2
2QI0 Ki = 42.0 nM MZ3
2QI1 Ki = 50.0 nM MZ4
2QI3 Ki = 0.063 nM MZ5
2QI4 Ki = 0.036 nM MZ6
2QI5 Ki = 0.014 nM MZ7
2QI6 Ki = 0.027 nM MZ8
2QI7 Ki = 0.062 nM MZ9
2QNN Ki = 0.07 uM QN1
2QNP Ki = 0.39 uM QN2
2QNQ Kd = 0.77 uM QN3
2R38 Ki = 0.036 uM G4G
2R3T Ki = 1.4 uM G4G
2R3W Ki = 0.128 uM G3G
2R43 Ki = 1.0 uM G3G
2UXZ Ki = 3.3 nM HI1
2UY0 Ki = 120.0 nM HV1
2WKZ Ki = 1.7 nM 5AH
2WL0 Ki = 16.0 nM 5AH
2Z4O Ki = 0.27 nM 065
2ZGA Ki = 0.48 uM YDP
3A2O Ki = 0.83 nM KNJ
3B7V   ASN-LEU-LNT-GLN-ILE
3B80   ASN-LEU-LNT-GLN-ILE
3BC4 Ki = 4.5 uM LLG-LLG
3BGB Ki = 0.9 uM LJG
3BGC Ki = 9.6 uM LJH
3BVA Ka = 31.7 M^-1 2NC
3BVB Ka = 3300000.0 M^-1 017
3CKT Ki = 0.48 uM YDP
3CYW Ki = 17.0 nM 017
3CYX Ki = 10.0 nM ROC
3D1X Ki = 2.2 nM ROC
3D1Y Ki = 6.0 nM ROC
3D1Z Ki = 1.6 nM 017
3D20 Ki = 5.0 nM 017
3DJK Ki = 26.0 pM G55
3DK1 Ki = 0.18 nM G05