Structure of PDB 4dko Chain C Binding Site BS01

Receptor Information
>4dko Chain C (length=339) Species: 11686 (Human immunodeficiency virus type 1 (BRU ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENF
NMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIH
YCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLA
EEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGDIRKAYCEINGTKW
NKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQ
LFNNTCINGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGIL
LTRDGGANNTSNETFRPGGGNIKDNWRSELYKYKVVQIE
Ligand information
Ligand ID0LM
InChIInChI=1S/C18H25ClFN3O2/c1-17(2)9-12(10-18(3,4)23(17)5)22-16(25)15(24)21-11-6-7-13(19)14(20)8-11/h6-8,12H,9-10H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyBDBJXDJHRQCGDD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(CC(CC(N1C)(C)C)NC(=O)C(=O)Nc2ccc(c(c2)F)Cl)C
ACDLabs 12.01Clc1ccc(cc1F)NC(=O)C(=O)NC2CC(N(C)C(C)(C)C2)(C)C
CACTVS 3.370CN1C(C)(C)CC(CC1(C)C)NC(=O)C(=O)Nc2ccc(Cl)c(F)c2
FormulaC18 H25 Cl F N3 O2
NameN-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide
ChEMBLCHEMBL1645118
DrugBank
ZINCZINC000052913585
PDB chain4dko Chain C Residue 513 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4dko Structure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule HIV-1 Entry Inhibitors.
Resolution1.981 Å
Binding residue
(original residue number in PDB)		V255 S256 E370 S375 F376 N425 W427 G473
Binding residue
(residue number reindexed from 1)		V139 S140 E231 S236 F237 N272 W274 G320
Annotation score1
Binding affinityMOAD: Kd=0.3uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4dko, PDBe:4dko, PDBj:4dko
PDBsum4dko
PubMed22497421
UniProtQ0ED31

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