Structure of PDB 3s85 Chain I Binding Site BS01

Receptor Information
>3s85 Chain I (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 IDLK0
InChIInChI=1S/C39H53N5O7/c1-38(2,3)32(43-36(48)50-7)34(46)41-29(21-25-13-10-9-11-14-25)23-31(45)30(42-35(47)33(39(4,5)6)44-37(49)51-8)22-26-16-18-27(19-17-26)28-15-12-20-40-24-28/h9-20,24,29-33,45H,21-23H2,1-8H3,(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t29-,30-,31-,32+,33+/m0/s1
InChIKeyFOEFFFBPEIGFEX-IJLINHMISA-N
SMILES
SoftwareSMILES
CACTVS 3.370COC(=O)N[CH](C(=O)N[CH](C[CH](O)[CH](Cc1ccc(cc1)c2cccnc2)NC(=O)[CH](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C
ACDLabs 12.01O=C(OC)NC(C(=O)NC(Cc1ccccc1)CC(O)C(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc3ccc(c2cccnc2)cc3)C(C)(C)C
OpenEye OEToolkits 1.7.2CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccc(cc2)c3cccnc3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
OpenEye OEToolkits 1.7.2CC(C)(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccc(cc2)c3cccnc3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC
CACTVS 3.370COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccc(cc1)c2cccnc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C
FormulaC39 H53 N5 O7
Name
ChEMBLCHEMBL1835485
DrugBank
ZINCZINC000072126894
PDB chain3s85 Chain I Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3s85 2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus protease inhibitors (A-792611 and A-790742) with potential for convenient dosing and reduced side effects.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 G49 I50 P81 V82 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 G49 I50 P81 V82 I84
Annotation score1
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:3s85, PDBe:3s85, PDBj:3s85
PDBsum3s85
PubMed19323562
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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