Structure of PDB 3ogp Chain A Binding Site BS01

Receptor Information
>3ogp Chain A (length=112) Species: 11673 (Feline immunodeficiency virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTTTTLEKRPEILIFVNGYPIKFLLDTGADITVLNRRDFQVKNSIENGRQ
MMIGIGGGKRGTNYINVHLEIRDENYKTQCIFGNVCVLEDNSLSVNLLGR
DNMIKFNIRLVM
Ligand information
Ligand ID017
InChIInChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
InChIKeyCJBJHOAVZSMMDJ-HEXNFIEUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N
ACDLabs 12.01O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
CACTVS 3.370CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(N)cc4
OpenEye OEToolkits 1.7.0CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N
CACTVS 3.370CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4
FormulaC27 H37 N3 O7 S
Name(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE;
Darunavir;
TMC114;
UIC-94017
ChEMBLCHEMBL1323
DrugBankDB01264
ZINCZINC000003955219
PDB chain3ogp Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ogp Structural basis for drug and substrate specificity exhibited by FIV encoding a chimeric FIV/HIV protease.
Resolution1.7 Å
Binding residue
(original residue number in PDB)
D30 G32 A33 D34 I35 G58 I59
Binding residue
(residue number reindexed from 1)
D26 G28 A29 D30 I31 G54 I55
Annotation score1
Binding affinityMOAD: ic50=36nM
PDBbind-CN: -logKd/Ki=7.44,IC50=36nM
Enzymatic activity
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.-
3.6.1.23: dUTP diphosphatase.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function

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Biological Process
External links
PDB RCSB:3ogp, PDBe:3ogp, PDBj:3ogp
PDBsum3ogp
PubMed21636894
UniProtP16088|POL_FIVPE Pol polyprotein (Gene Name=pol)

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