Structure of PDB 1c6y Chain B Binding Site BS01

Receptor Information
>1c6y 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]
PQITLWQRPVVTIKIGGQLMEALIDTGADDTVLEEMDLPGRWKPKIIGGI
GGFVKVRQYDQIPIEICGHKVIGTVLVGPTPTNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDMK1
InChIInChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
InChIKeyCBVCZFGXHXORBI-PXQQMZJSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5cccnc5
ACDLabs 10.04O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CN5C(C(=O)NC(C)(C)C)CN(Cc4cnccc4)CC5
CACTVS 3.341CC(C)(C)NC(=O)[CH]1CN(CCN1C[CH](O)C[CH](Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)Cc5cccnc5
OpenEye OEToolkits 1.5.0CC(C)(C)NC(=O)C1CN(CCN1CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4CC3O)O)Cc5cccnc5
OpenEye OEToolkits 1.5.0CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5
FormulaC36 H47 N5 O4
NameN-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE;
INDINAVIR
ChEMBLCHEMBL115
DrugBankDB00224
ZINCZINC000022448696
PDB chain1c6y Chain B Residue 524 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1c6y An alternate binding site for the P1-P3 group of a class of potent HIV-1 protease inhibitors as a result of concerted structural change in the 80s loop of the protease.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D225 G227 A228 D229 D230 V232 G248 P281 I284
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 V32 G48 P81 I84
Annotation score1
Binding affinityMOAD: Ki=0.31nM
PDBbind-CN: -logKd/Ki=9.51,Ki=0.31nM
Enzymatic activity
Catalytic site (original residue number in PDB) D225 T226 G227
Catalytic site (residue number reindexed from 1) D25 T26 G27
Enzyme Commision number 3.4.24.-
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:1c6y, PDBe:1c6y, PDBj:1c6y
PDBsum1c6y
PubMed10739910
UniProtO09893

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