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Structure of PDB 2p3a Chain A Binding Site BS01

Receptor Information

>2p3a Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMALPGKWKPRMIGGI
GGFVKVRQYDQIPIEICGHKVIGTVLVGPTPANIIGRNLMTQIGCTLNF

Ligand information

• Ligand ID: 3TL
• InChI: InChI=1S/C50H64N6O10/c1-31(2)41(55-45(59)33(5)51-49(63)65-29-37-23-15-9-16-24-37)47(61)53-39(27-35-19-11-7-12-20-35)43(57)44(58)40(28-36-21-13-8-14-22-36)54-48(62)42(32(3)4)56-46(60)34(6)52-50(64)66-30-38-25-17-10-18-26-38/h7-26,31-34,39-44,57-58H,27-30H2,1-6H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t33-,34-,39-,40-,41-,42-,43+,44+/m0/s1
• InChIKey: BJJPNOGMLLUCER-KUTQPOQPSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OCc3ccccc3)O)O)NC(=O)C(C)NC(=O)OCc4ccccc4
  OpenEye OEToolkits 1.7.0: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)O)O)NC(=O)OCc4ccccc4
  CACTVS 3.370: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc4ccccc4)C(C)C
  ACDLabs 12.01: O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc3ccccc3)C)C(C)C)Cc4ccccc4)C(C)C)C
  CACTVS 3.370: CC(C)[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)[CH](C)NC(=O)OCc4ccccc4)C(C)C
• Formula: C50 H64 N6 O10
• Name: benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate;
  TL-3, C2 symmetric inhibitor
• ChEMBL: CHEMBL449611
• ZINC: ZINC000150340941
• PDB chain: 2p3a Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2p3a Structural Characterization of B and non-B Subtypes of HIV-Protease: Insights into the Natural Susceptibility to Drug Resistance Development.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): D25 G27 D29 R45 M46 I47 G48 I50 P81 I84
• Binding residue (residue number reindexed from 1): D25 G27 D29 R45 M46 I47 G48 I50 P81 I84
• Annotation score: 1
• Binding affinity: MOAD: Ki=11nM
  PDBbind-CN: -logKd/Ki=7.96,Ki=11nM

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: 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:2p3a, PDBe:2p3a, PDBj:2p3a
• PDBsum: 2p3a
• PubMed: 17467738
• UniProt: Q6BB74

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