Structure of PDB 1pro Chain A Binding Site BS01

Receptor Information
>1pro 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDA88
InChIInChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1
InChIKeyPMBZSBGCSQGJAQ-GRKNLSHJSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1N(C(C(O)CN(N1Cc2ccc(O)c(OC)c2)Cc3ccccc3)Cc4ccccc4)Cc5ccc(O)c(OC)c5
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)CN2[C@@H]([C@@H](C[N@](N(C2=O)Cc3ccc(c(c3)OC)O)Cc4ccccc4)O)Cc5ccccc5
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)CN2C(C(CN(N(C2=O)Cc3ccc(c(c3)OC)O)Cc4ccccc4)O)Cc5ccccc5
CACTVS 3.341COc1cc(CN2[CH](Cc3ccccc3)[CH](O)CN(Cc4ccccc4)N(Cc5ccc(O)c(OC)c5)C2=O)ccc1O
CACTVS 3.341COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc4ccccc4)N(Cc5ccc(O)c(OC)c5)C2=O)ccc1O
FormulaC34 H37 N3 O6
Name(5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE;
A-98881
ChEMBLCHEMBL443030
DrugBankDB02804
ZINCZINC000003833857
PDB chain1pro Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pro A novel, picomolar inhibitor of human immunodeficiency virus type 1 protease.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 I50 P81 V82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 I50 P81 V82
Annotation score1
Binding affinityMOAD: Ki=5pM
PDBbind-CN: -logKd/Ki=11.30,Ki=5pM
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:1pro, PDBe:1pro, PDBj:1pro
PDBsum1pro
PubMed8558507
UniProtP12499|POL_HV1Z2 Gag-Pol polyprotein (Gene Name=gag-pol)

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