Structure of PDB 1c6x Chain A Binding Site BS01

Receptor Information
>1c6x 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]
PQITLWQRPVVTIKIGGQLMEALIDTGADDTVLEEMDLPGRWKPKIIGGI
GGFVKVRQYDQIPIEICGHKVIGTVLVGPTPTNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID3IN
InChIInChI=1S/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/t24-,26+,27-,29-,30+,31-/m0/s1
InChIKeySQZXWXXIPWXBCL-CYTJBAGBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH]1CC[CH](O)[CH]1NC(=O)[CH](C[CH](O)CN2CCN(C[CH]2C(=O)NC(C)(C)C)C(=O)c3cnc(N4CCN(C)CC4)c(Cl)n3)Cc5ccccc5
OpenEye OEToolkits 1.5.0C[C@H]1CC[C@H]([C@H]1NC(=O)[C@H](Cc2ccccc2)C[C@@H](C[N@@]3CCN(C[C@H]3C(=O)NC(C)(C)C)C(=O)c4cnc(c(n4)Cl)N5CCN(CC5)C)O)O
ACDLabs 10.04O=C(NC1C(C)CCC1O)C(Cc2ccccc2)CC(O)CN5C(C(=O)NC(C)(C)C)CN(C(=O)c3nc(Cl)c(nc3)N4CCN(C)CC4)CC5
OpenEye OEToolkits 1.5.0CC1CCC(C1NC(=O)C(Cc2ccccc2)CC(CN3CCN(CC3C(=O)NC(C)(C)C)C(=O)c4cnc(c(n4)Cl)N5CCN(CC5)C)O)O
CACTVS 3.341C[C@H]1CC[C@@H](O)[C@H]1NC(=O)[C@@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NC(C)(C)C)C(=O)c3cnc(N4CCN(C)CC4)c(Cl)n3)Cc5ccccc5
FormulaC37 H55 Cl N8 O5
NameN-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE
ChEMBL
DrugBankDB02785
ZINCZINC000024447263
PDB chain1c6x Chain B Residue 622 [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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PDB1c6x 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)		D25 G48 T82
Binding residue
(residue number reindexed from 1)		D25 G48 T82
Annotation score1
Enzymatic activity
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:1c6x, PDBe:1c6x, PDBj:1c6x
PDBsum1c6x
PubMed10739910
UniProtO09893

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