Structure of PDB 4u8w Chain A Binding Site BS01

Receptor Information
>4u8w Chain A (length=99) Species: 11678 (Human immunodeficiency virus type 1 BH10) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDG10
InChIInChI=1S/C27H35F2N3O7S/c1-17(2)13-32(40(35,36)20-10-8-19(30)9-11-20)14-22(33)21(12-18-6-4-3-5-7-18)31-26(34)39-23-15-37-25-24(23)27(28,29)16-38-25/h3-11,17,21-25,33H,12-16,30H2,1-2H3,(H,31,34)/t21-,22+,23-,24-,25-/m0/s1
InChIKeyUQYAKJSDOQPRAX-YCXOGWGTSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC(F)(F)[CH]23)[S](=O)(=O)c4ccc(N)cc4
ACDLabs 12.01FC3(F)C4C(OC(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)COC4OC3
OpenEye OEToolkits 1.9.2CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)(F)F)O)S(=O)(=O)c4ccc(cc4)N
CACTVS 3.385CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC(F)(F)[C@@H]23)[S](=O)(=O)c4ccc(N)cc4
OpenEye OEToolkits 1.9.2CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2C(CO3)(F)F)O)S(=O)(=O)c4ccc(cc4)N
FormulaC27 H35 F2 N3 O7 S
Name(3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
ChEMBLCHEMBL3577575
DrugBank
ZINCZINC000224699399
PDB chain4u8w Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u8w Design of gem-Difluoro-bis-Tetrahydrofuran as P2 Ligand for HIV-1 Protease Inhibitors to Improve Brain Penetration: Synthesis, X-ray Studies, and Biological Evaluation.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D30 G48 G49 V82 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 G48 G49 V82 I84
Annotation score1
Binding affinityMOAD: Ki=0.0058nM
PDBbind-CN: -logKd/Ki=11.24,Ki=5.8pM
Enzymatic activity
Catalytic site (original residue number in PDB) D25 T26 G27
Catalytic site (residue number reindexed from 1) D25 T26 G27
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
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:4u8w, PDBe:4u8w, PDBj:4u8w
PDBsum4u8w
PubMed25336073
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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