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Structure of PDB 2fdd Chain B Binding Site BS01

Receptor Information
>2fdd 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]
PQITLWQRPIVTIKIGGQQREALLDTGADDTVLEDINLPGRWKPKIIGGV
GGFVKVRQYDQVPIEICGHKVIGTVLVGPTPANIIGRNLMTQIGCTLNF
Ligand information
Ligand ID385
InChIInChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
InChIKeyJORVRJNILJXMMG-OLNQLETPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c5ccc6OCOc6c5
OpenEye OEToolkits 1.5.0Cc1nc(cs1)COc2ccc(cc2)C[C@@H]([C@@H](C[N@](CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)O)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6
ACDLabs 10.04O=S(=O)(c2ccc1OCOc1c2)N(CC(C)C)CC(O)C(NC(=O)OC3C4CCOC4OC3)Cc6ccc(OCc5nc(sc5)C)cc6
OpenEye OEToolkits 1.5.0Cc1nc(cs1)COc2ccc(cc2)CC(C(CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)O)NC(=O)OC5COC6C5CCO6
CACTVS 3.341CC(C)CN(C[CH](O)[CH](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[CH]3CO[CH]4OCC[CH]34)[S](=O)(=O)c5ccc6OCOc6c5
FormulaC33 H41 N3 O10 S2
Name(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-3-[(1,3-BENZODIOXOL-5-YLSULFONYL)(ISOBUTYL)AMINO]-2-HYDROXY-1-{4-[(2-METHYL-1,3-THIAZOL-4-YL)METHOXY]BENZYL}PROPYL]CARBAMATE
ChEMBLCHEMBL206031
DrugBankDB04887
ZINCZINC000003994828
PDB chain2fdd Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fdd Ultra-potent P1 modified arylsulfonamide HIV protease inhibitors: The discovery of GW0385.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D30 P81 A82 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 P81 A82 I84
Annotation score1
Binding affinityMOAD: ic50=4.8nM
PDBbind-CN: -logKd/Ki=8.32,IC50=4.8nM
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 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

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