Structure of PDB 4mc2 Chain A Binding Site BS01

Receptor Information
>4mc2 Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID525
InChIInChI=1S/C28H37FN2O6S/c1-28(2,3)21-14-20-15-22(29)9-10-26(20)38(34,35)31(16-21)17-25(32)24(13-19-7-5-4-6-8-19)30-27(33)37-23-11-12-36-18-23/h4-10,15,21,23-25,32H,11-14,16-18H2,1-3H3,(H,30,33)/t21-,23-,24-,25+/m0/s1
InChIKeyUFKSXFTUEDJJKI-BELIEFIBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCOC3)[S](=O)(=O)c4ccc(F)cc4C1
OpenEye OEToolkits 1.7.6CC(C)(C)C1Cc2cc(ccc2S(=O)(=O)N(C1)CC(C(Cc3ccccc3)NC(=O)OC4CCOC4)O)F
ACDLabs 12.01O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(ccc(F)c3)S4(=O)=O)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)[C@H]1Cc2cc(ccc2S(=O)(=O)N(C1)C[C@H]([C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4)O)F
CACTVS 3.385CC(C)(C)[CH]1CN(C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCOC3)[S](=O)(=O)c4ccc(F)cc4C1
FormulaC28 H37 F N2 O6 S
Name(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
ChEMBL
DrugBank
ZINCZINC000098208502
PDB chain4mc2 Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mc2 Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Resolution1.56 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 G48 P81 V82 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 G48 P81 V82 I84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.19,Ki=6.4nM
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:4mc2, PDBe:4mc2, PDBj:4mc2
PDBsum4mc2
PubMed
UniProtP0C6F2|POL_HV1LW Gag-Pol polyprotein (Gene Name=gag-pol)

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