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Structure of PDB 1hxw Chain B Binding Site BS01

Receptor Information
>1hxw 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDRIT
InChIInChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
InChIKeyNCDNCNXCDXHOMX-XGKFQTDJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O
OpenEye OEToolkits 1.7.0CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NC(Cc2ccccc2)CC(C(Cc3ccccc3)NC(=O)OCc4cncs4)O
CACTVS 3.370CC(C)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4
CACTVS 3.370CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4
ACDLabs 12.01O=C(OCc1scnc1)NC(Cc2ccccc2)C(O)CC(NC(=O)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C)Cc4ccccc4
FormulaC37 H48 N6 O5 S2
NameRITONAVIR;
A-84538
ChEMBLCHEMBL163
DrugBankDB00503
ZINCZINC000003944422
PDB chain1hxw Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1hxw ABT-538 is a potent inhibitor of human immunodeficiency virus protease and has high oral bioavailability in humans.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R8 D25 G27 D30 G49 I50 P81 V82
Binding residue
(residue number reindexed from 1)		R8 D25 G27 D30 G49 I50 P81 V82
Annotation score1
Binding affinityMOAD: Ki=15pM
PDBbind-CN: -logKd/Ki=10.82,Ki=15pM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1hxw, PDBe:1hxw, PDBj:1hxw
PDBsum1hxw
PubMed7708670
UniProtP12499|POL_HV1Z2 Gag-Pol polyprotein (Gene Name=gag-pol)

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