Structure of PDB 1d4h Chain A Binding Site BS01

Receptor Information
>1d4h Chain A (length=99) Species: 12721 (Human immunodeficiency virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDBEH
InChIInChI=1S/C36H38N2O7/c39-29-20-27-18-10-11-19-28(27)30(29)38-36(43)34(45-23-26-16-8-3-9-17-26)32(41)31(40)33(44-22-25-14-6-2-7-15-25)35(42)37-21-24-12-4-1-5-13-24/h1-19,29-34,39-41H,20-23H2,(H,37,42)(H,38,43)/t29-,30+,31-,32-,33-,34-/m1/s1
InChIKeyKMCYORONTQQGJB-VQEIZDKSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4)C(=O)NCc5ccccc5
ACDLabs 10.04O=C(NCc1ccccc1)C(OCc2ccccc2)C(O)C(O)C(OCc3ccccc3)C(=O)NC5c4ccccc4CC5O
CACTVS 3.341O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3ccccc3)[CH](O)[CH](O)[CH](OCc4ccccc4)C(=O)NCc5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)OCc4ccccc4)O)O)OCc5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNC(=O)C(C(C(C(C(=O)NC2c3ccccc3CC2O)OCc4ccccc4)O)O)OCc5ccccc5
FormulaC36 H38 N2 O7
Name2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID BENZYLAMIDE (2-HYDROXY-INDAN-1-YL)-AMIDE;
INHIBITOR BEA435
ChEMBL
DrugBank
ZINCZINC000024465897
PDB chain1d4h Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1d4h Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		R8 D25 G27 A28 D30 G49 V82
Binding residue
(residue number reindexed from 1)		R8 D25 G27 A28 D30 G49 V82
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.00,Ki=0.10nM
Enzymatic activity
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:1d4h, PDBe:1d4h, PDBj:1d4h
PDBsum1d4h
PubMed12694187
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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