Structure of PDB 4mc9 Chain A Binding Site BS01

Receptor Information

>4mc9 Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: 23L
• InChI: InChI=1S/C27H35FN2O6S/c1-18(2)21-13-20-14-22(28)8-9-26(20)37(33,34)30(15-21)16-25(31)24(12-19-6-4-3-5-7-19)29-27(32)36-23-10-11-35-17-23/h3-9,14,18,21,23-25,31H,10-13,15-17H2,1-2H3,(H,29,32)/t21-,23-,24-,25+/m0/s1
• InChIKey: NTBLOIDJWKXDON-BELIEFIBSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(C)[C@H]1Cc2cc(ccc2S(=O)(=O)N(C1)C[C@H]([C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4)O)F
  ACDLabs 12.01: O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(ccc(F)c3)S4(=O)=O)C(C)C
  OpenEye OEToolkits 1.7.6: CC(C)C1Cc2cc(ccc2S(=O)(=O)N(C1)CC(C(Cc3ccccc3)NC(=O)OC4CCOC4)O)F
  CACTVS 3.385: CC(C)[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCOC3)[S](=O)(=O)c4ccc(F)cc4C1
  CACTVS 3.385: CC(C)[CH]1CN(C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCOC3)[S](=O)(=O)c4ccc(F)cc4C1
• Formula: C27 H35 F N2 O6 S
• Name: (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
• ChEMBL: CHEMBL5180158
• ZINC: ZINC000098208088
• PDB chain: 4mc9 Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4mc9 Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
• Resolution: 1.19 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 score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=9.44,Ki=0.36nM

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

External links

• PDB: RCSB:4mc9, PDBe:4mc9, PDBj:4mc9
• PDBsum: 4mc9
• UniProt: P0C6F2|POL_HV1LW Gag-Pol polyprotein (Gene Name=gag-pol)