Structure of PDB 1htg Chain B Binding Site BS01

Receptor Information

>1htg Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: G37
• InChI: InChI=1S/C42H47N7O5S/c1-42(2)38(49-41(55-42)37(39(53)44-25-29-18-10-5-11-19-29)48-36(52)23-28-16-8-4-9-17-28)40(54)47-32(22-27-14-6-3-7-15-27)33(50)24-35(51)43-26-34-45-30-20-12-13-21-31(30)46-34/h3-21,32-33,37-38,41,49-50H,22-26H2,1-2H3,(H,43,51)(H,44,53)(H,45,46)(H,47,54)(H,48,52)/t32-,33-,37-,38+,41-/m1/s1
• InChIKey: ZABIWLDXHYJWLT-QGNCIQMXSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1(C(NC(S1)C(C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)NC(Cc4ccccc4)C(CC(=O)NCc5[nH]c6ccccc6n5)O)C
  CACTVS 3.341: CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)NCc3[nH]c4ccccc4n3)[C@H](NC(=O)Cc5ccccc5)C(=O)NCc6ccccc6
  OpenEye OEToolkits 1.5.0: CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)N[C@H](Cc4ccccc4)[C@@H](CC(=O)NCc5[nH]c6ccccc6n5)O)C
  CACTVS 3.341: CC1(C)S[CH](N[CH]1C(=O)N[CH](Cc2ccccc2)[CH](O)CC(=O)NCc3[nH]c4ccccc4n3)[CH](NC(=O)Cc5ccccc5)C(=O)NCc6ccccc6
  ACDLabs 10.04: O=C(NC(C(=O)NCc1ccccc1)C2SC(C(N2)C(=O)NC(Cc3ccccc3)C(O)CC(=O)NCc4nc5ccccc5n4)(C)C)Cc6ccccc6
• Formula: C42 H47 N7 O5 S
• Name: 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H-BENZIMIDAZOL-2-YLMETHYLCARBAMOYL)-1-BENZYL-2-HYDROXYPROPYL]-AMIDE;
  GR137615
• ChEMBL: CHEMBL443355
• ZINC: ZINC000095614940
• PDB chain: 1htg Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1htg X-ray crystallographic studies of a series of penicillin-derived asymmetric inhibitors of HIV-1 protease.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): R8 D25 G27 D29 D30 I47 I50
• Binding residue (residue number reindexed from 1): R8 D25 G27 D29 D30 I47 I50
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=8.42,IC50=3.8nM

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:1htg, PDBe:1htg, PDBj:1htg
• PDBsum: 1htg
• PubMed: 8031777
• UniProt: P03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)