Structure of PDB 2wkz Chain B Binding Site BS01

Receptor Information
>2wkz Chain B (length=99) Species: 11683 (Human immunodeficiency virus type 1 (Z2/CDC-Z34 ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID5AH
InChIInChI=1S/C40H47N5O6/c1-39(2,3)35(43-38(49)51-4)36(47)44-45(26-28-17-19-29(20-18-28)32-16-10-11-22-41-32)23-21-40(50,25-27-12-6-5-7-13-27)37(48)42-34-31-15-9-8-14-30(31)24-33(34)46/h5-20,22,33-35,46,50H,21,23-26H2,1-4H3,(H,42,48)(H,43,49)(H,44,47)/t33-,34+,35-,40-/m1/s1
InChIKeyAWOPQBWUWCOWJO-UKVDXBKXSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC2c1ccccc1CC2O)C(O)(Cc3ccccc3)CCN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc5ccc(c4ncccc4)cc5
CACTVS 3.352COC(=O)N[CH](C(=O)NN(CC[C](O)(Cc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccccc23)Cc4ccc(cc4)c5ccccn5)C(C)(C)C
OpenEye OEToolkits 1.6.1CC(C)(C)[C@@H](C(=O)N[N@](CC[C@@](Cc1ccccc1)(C(=O)N[C@H]2c3ccccc3C[C@H]2O)O)Cc4ccc(cc4)c5ccccn5)NC(=O)OC
CACTVS 3.352COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)Cc4ccc(cc4)c5ccccn5)C(C)(C)C
OpenEye OEToolkits 1.6.1CC(C)(C)C(C(=O)NN(CCC(Cc1ccccc1)(C(=O)NC2c3ccccc3CC2O)O)Cc4ccc(cc4)c5ccccn5)NC(=O)OC
FormulaC40 H47 N5 O6
NameMETHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL]-2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE
ChEMBLCHEMBL583370
DrugBank
ZINCZINC000049722966
PDB chain2wkz Chain B Residue 1200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wkz HIV-1 Protease Inhibitors with a Transition-State Mimic Comprising a Tertiary Alcohol: Improved Antiviral Activity in Cells.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D125 G127 A128 D129 G148 G149 I150 F153 V182 I184
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 G49 I50 F53 V82 I84
Annotation score1
Binding affinityMOAD: Ki=1.7nM
PDBbind-CN: -logKd/Ki=8.77,Ki=1.7nM
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.
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:2wkz, PDBe:2wkz, PDBj:2wkz
PDBsum2wkz
PubMed19961222
UniProtP12499|POL_HV1Z2 Gag-Pol polyprotein (Gene Name=gag-pol)

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