Structure of PDB 2zye Chain B Binding Site BS01

Receptor Information
>2zye 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 information
Ligand IDKNI
InChIInChI=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
InChIKeyNJBBLOIWMSYVCQ-VZTVMPNDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CSC[CH](NC(=O)COc1cccc2cnccc12)C(=O)N[CH](Cc3ccccc3)[CH](O)C(=O)N4CSC[CH]4C(=O)NC(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC(=O)COc3cccc4c3ccnc4)O
OpenEye OEToolkits 1.7.0CC(C)(C)NC(=O)C1CSCN1C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(=O)COc3cccc4c3ccnc4)O
CACTVS 3.370CSC[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 12.01O=C(NC(C)(C)C)C4N(C(=O)C(O)C(NC(=O)C(NC(=O)COc2c1ccncc1ccc2)CSC)Cc3ccccc3)CSC4
FormulaC33 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
ChEMBLCHEMBL414640
DrugBank
ZINC
PDB chain2zye 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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PDB2zye Structure of HIV-1 protease in complex with potent inhibitor KNI-272 determined by high-resolution X-ray and neutron crystallography.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D125 G127 A128 D129 V132 G148 G149 I150
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 V32 G48 G49 I50
Annotation score1
Enzymatic activity
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.
External links
PDB RCSB:2zye, PDBe:2zye, PDBj:2zye
PDBsum2zye
PubMed19273847
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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