Structure of PDB 1hvr Chain A Binding Site BS01

Receptor Information
>1hvr 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]
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDXK2
InChIInChI=1S/C41H38N2O3/c44-39-37(25-29-11-3-1-4-12-29)42(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)43(38(40(39)45)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1
InChIKeyVUYPJDFAKYXJEV-WESAGZJESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc7ccccc7)O)O
CACTVS 3.341O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(Cc5ccc6ccccc6c5)[C@@H]1Cc7ccccc7
CACTVS 3.341O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(Cc5ccc6ccccc6c5)[CH]1Cc7ccccc7
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc7ccccc7)O)O
ACDLabs 10.04O=C1N(C(C(O)C(O)C(N1Cc3cc2ccccc2cc3)Cc4ccccc4)Cc5ccccc5)Cc7cc6ccccc6cc7
FormulaC41 H38 N2 O3
Name[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROXY-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-ONE
ChEMBLCHEMBL33647
DrugBank
ZINCZINC000003833856
PDB chain1hvr Chain A Residue 263 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hvr Rational design of potent, bioavailable, nonpeptide cyclic ureas as HIV protease inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D30 I47 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 I47 G49 I50
Annotation score1
Binding affinityMOAD: Ki=0.31nM
PDBbind-CN: -logKd/Ki=9.51,Ki=0.31nM
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 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
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:1hvr, PDBe:1hvr, PDBj:1hvr
PDBsum1hvr
PubMed8278812
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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