Structure of PDB 6onf Chain A Binding Site BS01

Receptor Information
>6onf Chain A (length=340) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVWKDADTTLFCASDAKAYETEVHNVWATHACVPTDPNPQEIHLENVTEN
FNMWKNNMVEQMHEDIISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPI
HYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSL
AEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSDIRKAYCEINGTKWN
KVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHTFNCRGEFFYCNTTQL
FNNTCIGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGI
LLTRDGGANNTSNETFRPGGGDMRDNWRSELYKYKVVQIE
Ligand information
Ligand IDMW4
InChIInChI=1S/C15H18ClFN2O3/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,20)/t10-/m0/s1
InChIKeyWBCXRKGXRIKPBA-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl
ACDLabs 12.01c1c(ccc(c1F)Cl)NC(C2CCCN(C(OCC)=O)C2)=O
OpenEye OEToolkits 2.0.7CCOC(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl
CACTVS 3.385CCOC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
CACTVS 3.385CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
FormulaC15 H18 Cl F N2 O3
Nameethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
ChEMBLCHEMBL4514380
DrugBank
ZINC
PDB chain6onf Chain A Residue 511 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6onf A New Family of Small-Molecule CD4-Mimetic Compounds Contacts Highly Conserved Aspartic Acid 368 of HIV-1 gp120 and Mediates Antibody-Dependent Cellular Cytotoxicity.
Resolution1.842 Å
Binding residue
(original residue number in PDB)		V255 S256 E370 T375 F376 F382 N425 W427 G473 M475
Binding residue
(residue number reindexed from 1)		V140 S141 E230 T235 F236 F242 N273 W275 G321 M323
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:6onf, PDBe:6onf, PDBj:6onf
PDBsum6onf
PubMed31554684
UniProtA0A0M3KKW9

[Back to BioLiP]