Structure of PDB 1ohr Chain B Binding Site BS01

Receptor Information
>1ohr 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID1UN
InChIInChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
InChIKeyQAGYKUNXZHXKMR-HKWSIXNMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1c(O)cccc1C(=O)N[CH](CSc2ccccc2)[CH](O)CN3C[CH]4CCCC[CH]4C[CH]3C(=O)NC(C)(C)C
CACTVS 3.341Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C
ACDLabs 10.04O=C(c1cccc(O)c1C)NC(CSc2ccccc2)C(O)CN4C(C(=O)NC(C)(C)C)CC3CCCCC3C4
OpenEye OEToolkits 1.5.0Cc1c(cccc1O)C(=O)NC(CSc2ccccc2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O
OpenEye OEToolkits 1.5.0Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
FormulaC32 H45 N3 O4 S
Name2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE;
NELFINAVIR MESYLATE AG1343
ChEMBLCHEMBL584
DrugBankDB00220
ZINCZINC000003833846
PDB chain1ohr Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ohr Viracept (nelfinavir mesylate, AG1343): a potent, orally bioavailable inhibitor of HIV-1 protease.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D25 G27 V32 G49 I50 I84
Binding residue
(residue number reindexed from 1)		D25 G27 V32 G49 I50 I84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.70,Ki=2nM
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 ?
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:1ohr, PDBe:1ohr, PDBj:1ohr
PDBsum1ohr
PubMed9397180
UniProtQ9Q288

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