Structure of PDB 1a8k Chain A Binding Site BS01

Receptor Information
>1a8k 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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID0Q4
InChIInChI=1S/C40H69N11O8/c1-7-8-16-29(34(42)54)49-35(55)25(6)47-37(57)30(17-18-32(52)53)50-38(58)31(21-26-13-10-9-11-14-26)46-22-27(20-23(2)3)48-39(59)33(24(4)5)51-36(56)28(41)15-12-19-45-40(43)44/h9-11,13-14,23-25,27-31,33,46H,7-8,12,15-22,41H2,1-6H3,(H2,42,54)(H,47,57)(H,48,59)(H,49,55)(H,50,58)(H,51,56)(H,52,53)(H4,43,44,45)/p+1/t25-,27-,28-,29-,30-,31-,33-/m0/s1
InChIKeySGWAZUZKMXHYMB-UQGDEETHSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCC(C(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NCC(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)N
ACDLabs 12.01O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C(N)CCCNC(=[NH2+])\N)C(C)C)CC(C)C)Cc1ccccc1)CCC(=O)O)C)CCCC
OpenEye OEToolkits 1.7.0CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=[NH2+])N)N
CACTVS 3.370CCCC[CH](NC(=O)[CH](C)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=[NH2+])C(C)C)C(N)=O
CACTVS 3.370CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(C)C)C(N)=O
FormulaC40 H70 N11 O8
NameN-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide;
Inhibitor analogues of CA-p2
ChEMBL
DrugBank
ZINC
PDB chain1a8k Chain A Residue 100 [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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PDB1a8k Crystallographic analysis of human immunodeficiency virus 1 protease with an analog of the conserved CA-p2 substrate -- interactions with frequently occurring glutamic acid residue at P2' position of substrates.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 I47 G48 P81 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 I47 G48 P81 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:1a8k, PDBe:1a8k, PDBj:1a8k
PDBsum1a8k
PubMed9370363
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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