Structure of PDB 2hc0 Chain A Binding Site BS01

Receptor Information
>2hc0 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]
PQITLWKRPLVTIKIGGQLKEALIDTGADDTVLEEMNLPGRWKPKIIGGI
GGLIKVRQYDQIPIEICGHKAIGTVLIGPTPANIIGRNLLTQIGCTLNF
Ligand information
Ligand IDAB2
InChIInChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33+/m0/s1
InChIKeyMEWAZRJLRMEJDV-LDLFXXLYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CN(CC(C(Cc1ccccc1)n2cc(nn2)COC(=O)NC3c4ccccc4CC3O)O)S(=O)(=O)c5ccc(cc5)OC
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)n3cc(COC(=O)N[CH]4[CH](O)Cc5ccccc45)nn3
OpenEye OEToolkits 1.5.0CC(C)CN(C[C@H]([C@H](Cc1ccccc1)n2cc(nn2)COC(=O)N[C@@H]3c4ccccc4C[C@H]3O)O)S(=O)(=O)c5ccc(cc5)OC
ACDLabs 10.04O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(n2nnc(c2)COC(=O)NC4c3ccccc3CC4O)Cc5ccccc5
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n3cc(COC(=O)N[C@H]4[C@H](O)Cc5ccccc45)nn3
FormulaC34 H41 N5 O7 S
Name[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE
ChEMBL
DrugBank
ZINCZINC000024719476
PDB chain2hc0 Chain A Residue 3500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hc0 Structure of HIV Protease 6X Mutant in complex with AB-2
Resolution1.3 Å
Binding residue
(original residue number in PDB)		D1025 G1027 D1029 G1048 G1049 I1050 I1084
Binding residue
(residue number reindexed from 1)		D25 G27 D29 G48 G49 I50 I84
Annotation score1
Enzymatic activity
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2hc0, PDBe:2hc0, PDBj:2hc0
PDBsum2hc0
PubMed
UniProtQ9E3M8

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