Structure of PDB 2i4w Chain B Binding Site BS01

Receptor Information

>2i4w Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGMTLNF

Ligand information

• Ligand ID: KGQ
• InChI: InChI=1S/C33H49N2O12PS/c1-6-45-48(38,46-7-2)22-44-26-10-8-24(9-11-26)18-29(34-33(37)47-31-21-43-32-28(31)16-17-42-32)30(36)20-35(19-23(3)4)49(39,40)27-14-12-25(41-5)13-15-27/h8-15,23,28-32,36H,6-7,16-22H2,1-5H3,(H,34,37)/t28-,29-,30+,31-,32+/m0/s1
• InChIKey: FCLYPCIMVVLLRN-FXSYQQGGSA-N
• SMILES:
  CACTVS 3.341: CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)cc1)OCC
  OpenEye OEToolkits 1.5.0: CCOP(=O)(COc1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)OC3COC4C3CCO4)OCC
  ACDLabs 10.04: O=P(OCC)(OCC)COc1ccc(cc1)CC(NC(=O)OC2COC3OCCC23)C(O)CN(CC(C)C)S(=O)(=O)c4ccc(OC)cc4
  CACTVS 3.341: CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)cc1)OCC
  OpenEye OEToolkits 1.5.0: CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H](C[N@](CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)OCC
• Formula: C33 H49 N2 O12 P S
• Name: DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE
• ChEMBL: CHEMBL1233845
• ZINC: ZINC000024880759
• PDB chain: 2i4w Chain B Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2i4w Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): D225 G227 A228 D229 G248 G249 I250 G252 F253
• Binding residue (residue number reindexed from 1): D25 G27 A28 D29 G48 G49 I50 G52 F53
• Annotation score: 1
• Binding affinity: MOAD: Ki=2.6pM
  PDBbind-CN: -logKd/Ki=11.59,Ki=2.6pM

Enzymatic activity

• Catalytic site (original residue number in PDB): D225 T226 G227
• Catalytic site (residue number reindexed from 1): D25 T26 G27
• Enzyme Commision number: 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:2i4w, PDBe:2i4w, PDBj:2i4w
• PDBsum: 2i4w
• PubMed: 16979654
• UniProt: O92139