Structure of PDB 3bxr Chain B Binding Site BS01

Receptor Information
>3bxr Chain B (length=99) Species: 11685 (HIV-1 M:B_ARV2/SF2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIRIGGQLKEALLNTGADDTVIEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPVEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDDRR
InChIInChI=1S/C37H51N5O7/c1-5-24(4)33-36(46)38-18-8-20-49-28-16-12-26(13-17-28)22-30(35(45)42-33)39-34(44)29-21-25-10-14-27(15-11-25)48-19-7-6-9-31(43)41-32(23(2)3)37(47)40-29/h10-17,23-24,29-30,32-33H,5-9,18-22H2,1-4H3,(H,38,46)(H,39,44)(H,40,47)(H,41,43)(H,42,45)/t24-,29-,30-,32-,33-/m0/s1
InChIKeyLMXVYRBJYYRIPR-JNGVDVETSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(OCCCNC1=O)cc2)NC(=O)[CH]3Cc4ccc(OCCCCC(=O)N[CH](C(C)C)C(=O)N3)cc4
CACTVS 3.341CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC(=O)[C@@H]3Cc4ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N3)cc4
OpenEye OEToolkits 1.5.0CCC(C)C1C(=O)NCCCOc2ccc(cc2)CC(C(=O)N1)NC(=O)C3Cc4ccc(cc4)OCCCCC(=O)NC(C(=O)N3)C(C)C
ACDLabs 10.04O=C3NC(C(=O)NC(C(=O)NC2C(=O)NC(C(=O)NCCCOc1ccc(cc1)C2)C(C)CC)Cc4ccc(OCCCC3)cc4)C(C)C
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@H]1C(=O)NCCCOc2ccc(cc2)C[C@@H](C(=O)N1)NC(=O)[C@@H]3Cc4ccc(cc4)OCCCCC(=O)N[C@H](C(=O)N3)C(C)C
FormulaC37 H51 N5 O7
Name
ChEMBLCHEMBL1232357
DrugBank
ZINCZINC000024967212
PDB chain3bxr Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bxr Crystal Structures of Highly Constrained Substrate and Hydrolysis Products Bound to HIV-1 Protease. Implications for the Catalytic Mechanism
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N125 G127 A128 D129 G148 V182 I184
Binding residue
(residue number reindexed from 1)		N25 G27 A28 D29 G48 V82 I84
Annotation score1
Binding affinityMOAD: Ki=0.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) N125 T126 G127
Catalytic site (residue number reindexed from 1) N25 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:3bxr, PDBe:3bxr, PDBj:3bxr
PDBsum3bxr
PubMed18311928
UniProtP03369|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)

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