Structure of PDB 4mc1 Chain A Binding Site BS01

Receptor Information
>4mc1 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 ID526
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-/m1/s1
InChIKeyUFKSXFTUEDJJKI-DDKRZIBASA-N
SMILES
SoftwareSMILES
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
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
FormulaC28 H37 F N2 O6 S
Name(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-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
ZINCZINC000097982849
PDB chain4mc1 Chain A Residue 102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mc1 Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Resolution1.39 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 I84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.85,Ki=14nM
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:4mc1, PDBe:4mc1, PDBj:4mc1
PDBsum4mc1
PubMed
UniProtP0C6F2|POL_HV1LW Gag-Pol polyprotein (Gene Name=gag-pol)

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