Structure of PDB 3zpu Chain A Binding Site BS01

Receptor Information
>3zpu 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF
Ligand information
Ligand IDM8B
InChIInChI=1S/C37H52BrN5O6/c1-35(2,3)29-31(44)39-21-9-8-11-25-12-14-26(15-13-25)23-37(48,33(46)40-29)20-10-22-43(24-27-16-18-28(38)19-17-27)42-32(45)30(36(4,5)6)41-34(47)49-7/h8-9,12-19,29-30,48H,10-11,20-24H2,1-7H3,(H,39,44)(H,40,46)(H,41,47)(H,42,45)/b9-8-/t29-,30-,37-/m1/s1
InChIKeySFNMYSUIYNOTIA-HIOXXDBGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC(=O)[CH](NC1=O)C(C)(C)C)cc2)Cc3ccc(Br)cc3)C(C)(C)C
ACDLabs 12.01O=C(OC)NC(C(=O)NN(Cc1ccc(Br)cc1)CCCC3(O)C(=O)NC(C(=O)NCC=CCc2ccc(cc2)C3)C(C)(C)C)C(C)(C)C
OpenEye OEToolkits 1.9.2CC(C)(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@](C(=O)N1)(CCCN(Cc3ccc(cc3)Br)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O
OpenEye OEToolkits 1.9.2CC(C)(C)C1C(=O)NCC=CCc2ccc(cc2)CC(C(=O)N1)(CCCN(Cc3ccc(cc3)Br)NC(=O)C(C(C)(C)C)NC(=O)OC)O
CACTVS 3.385COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)(C)C)cc2)Cc3ccc(Br)cc3)C(C)(C)C
FormulaC37 H52 Br N5 O6
Name
ChEMBLCHEMBL3086264
DrugBank
ZINCZINC000098209157
PDB chain3zpu Chain B Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zpu Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 I50 P81 T82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 I50 P81 T82
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.38,Ki=4.2nM
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:3zpu, PDBe:3zpu, PDBj:3zpu
PDBsum3zpu
PubMed24160253
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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