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Receptor Information

>2aog Chain A (length=99) Species: 11682 (Human immunodeficiency virus type 1 (BH5 ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPANIIGRNLLTQIGATLNF

Ligand ID

2NC

InChI

InChI=1S/C35H67N11O8/c1-7-10-13-23(43-33(53)28(20(4)9-3)46-34(54)29(21(5)47)42-22(6)48)19-41-25(14-11-8-2)31(51)45-26(16-17-27(36)49)32(52)44-24(30(37)50)15-12-18-40-35(38)39/h20-21,23-26,28-29,41,47H,7-19H2,1-6H3,(H2,36,49)(H2,37,50)(H,42,48)(H,43,53)(H,44,52)(H,45,51)(H,46,54)(H4,38,39,40)/p+1/t20-,21+,23-,24-,25-,26-,28-,29-/m0/s1

InChIKey

MQPXOVRKKPPKFZ-QYKDHROSSA-O

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.5	CCCCC(CNC(CCCC)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)N)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C
CACTVS 3.385	CCCC[CH](CN[CH](CCCC)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[CH](NC(=O)[CH](NC(C)=O)[CH](C)O)[CH](C)CC
ACDLabs 12.01	O=C(NC(C(=O)NC(CCCC)CNC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])\\N)CCC(=O)N)CCCC)C(C)CC)C(NC(=O)C)C(O)C
CACTVS 3.385	CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
OpenEye OEToolkits 1.7.5	CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C

Formula

C35 H68 N11 O8

Name

N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide;
p2/NC

ChEMBL

DrugBank

ZINC

PDB chain

2aog Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2aog Molecular basis for substrate recognition and drug resistance from 1.1 to 1.6 angstroms resolution crystal structures of HIV-1 protease mutants with substrate analogs.
Resolution	1.1 Å
Binding residue (original residue number in PDB)	R8 D25 G27 A28 D29 G48 I50 I84
Binding residue (residue number reindexed from 1)	R8 D25 G27 A28 D29 G48 I50 I84
Annotation score	1
Binding affinity	MOAD: Ki=0.53uM PDBbind-CN: -logKd/Ki=6.28,Ki=0.53uM

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.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:2aog, PDBe:2aog, PDBj:2aog
PDBsum	2aog
PubMed	16218957
UniProt	P04587\|POL_HV1B5 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 2aog Chain A Binding Site BS01