Structure of PDB 2hc0 Chain B Binding Site BS01

Receptor Information
>2hc0 Chain B (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)		R2108 D2125 G2127 A2128 D2129 D2130 G2148 I2150 P2181 I2184
Binding residue
(residue number reindexed from 1)		R8 D25 G27 A28 D29 D30 G48 I50 P81 I84
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D2125 T2126 G2127
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

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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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