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Receptor Information

>3fx5 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]

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

Ligand ID

KNI

InChI

InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1

InChIKey

NJBBLOIWMSYVCQ-VZTVMPNDSA-N

SMILES

Software	SMILES
CACTVS 3.370	CSC[CH](NC(=O)COc1cccc2cnccc12)C(=O)N[CH](Cc3ccccc3)[CH](O)C(=O)N4CSC[CH]4C(=O)NC(C)(C)C
OpenEye OEToolkits 1.7.0	CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC(=O)COc3cccc4c3ccnc4)O
OpenEye OEToolkits 1.7.0	CC(C)(C)NC(=O)C1CSCN1C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(=O)COc3cccc4c3ccnc4)O
CACTVS 3.370	CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N4CSC[C@H]4C(=O)NC(C)(C)C
ACDLabs 12.01	O=C(NC(C)(C)C)C4N(C(=O)C(O)C(NC(=O)C(NC(=O)COc2c1ccncc1ccc2)CSC)Cc3ccccc3)CSC4

Formula

C33 H41 N5 O6 S2

Name

(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide;
KNI-272;
(N-TERT-BUTYL-THIOPROLINE)-(5-ISOQUINOLYLOXYACETYL-METHYLTHIOALANINE)-ALLOPHENYLNORSTATINE

PDB chain

3fx5 Chain B Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	3fx5 Structure of HIV-1 protease in complex with potent inhibitor KNI-272 determined by high-resolution X-ray and neutron crystallography.
Resolution	0.93 Å
Binding residue (original residue number in PDB)	D125 G127 A128 D129 V132 G148 G149 I150 F153
Binding residue (residue number reindexed from 1)	D25 G27 A28 D29 V32 G48 G49 I50 F53
Annotation score	1
Binding affinity	MOAD: Ki<1nM

Catalytic site (original residue number in PDB)	D125 T126 G127
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.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:3fx5, PDBe:3fx5, PDBj:3fx5
PDBsum	3fx5
PubMed	19273847
UniProt	P03367\|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 3fx5 Chain B Binding Site BS01