Structure of PDB 2r43 Chain B Binding Site BS01

Receptor Information
>2r43 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGV
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDG3G
InChIInChI=1S/C30H33N5O4S2/c31-25-11-15-27(16-12-25)40(36,37)34(21-23-7-3-1-4-8-23)29-19-33-20-30(29)35(22-24-9-5-2-6-10-24)41(38,39)28-17-13-26(32)14-18-28/h1-18,29-30,33H,19-22,31-32H2/t29-,30-/m0/s1
InChIKeyXDDOZTWMJWWMBF-KYJUHHDHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)N)S(=O)(=O)c5ccc(cc5)N
CACTVS 3.341Nc1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(N)cc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)N)S(=O)(=O)c5ccc(cc5)N
ACDLabs 10.04O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccc(N)cc2)CNC3)Cc4ccccc4)c5ccc(N)cc5
CACTVS 3.341Nc1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[CH]3CNC[CH]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(N)cc5
FormulaC30 H33 N5 O4 S2
NameN,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE)
ChEMBLCHEMBL1196641
DrugBank
ZINCZINC000016052403
PDB chain2r43 Chain B Residue 2501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2r43 Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease
Resolution1.58 Å
Binding residue
(original residue number in PDB)		L23 D25 A28 G48 G49 V50 P81 I84
Binding residue
(residue number reindexed from 1)		L23 D25 A28 G48 G49 V50 P81 I84
Annotation score1
Binding affinityMOAD: Ki=1uM
PDBbind-CN: -logKd/Ki=6.00,Ki=1uM
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 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:2r43, PDBe:2r43, PDBj:2r43
PDBsum2r43
PubMed18692068
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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