Structure of PDB 5f4u Chain A Binding Site BS01

Receptor Information
>5f4u Chain A (length=335) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKN
DMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPA
GFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEII
IRSENLTNNAKTIIVHLNESVNIVCTRPNNIRQAHCNINESKWNNTLQKV
GEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYR
NGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNI
TGLLLLRDDTETFRPGGGDMRDNWRSELYKYKVVE
Ligand information
Ligand ID5VH
InChIInChI=1S/C22H26ClFN8O2/c1-32(22(27)28)10-11-2-3-12-7-13(9-29-21(25)26)18(15(12)6-11)31-20(34)19(33)30-14-4-5-16(23)17(24)8-14/h2-6,8,13,18H,7,9-10H2,1H3,(H3,27,28)(H,30,33)(H,31,34)(H4,25,26,29)/t13-,18-/m1/s1
InChIKeySEZMROBQXWBHMW-FZKQIMNGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN(Cc1ccc2c(c1)C(C(C2)CNC(=N)N)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)C(=N)N
CACTVS 3.385CN(Cc1ccc2C[CH](CNC(N)=N)[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)c2c1)C(N)=N
CACTVS 3.385CN(Cc1ccc2C[C@H](CNC(N)=N)[C@@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)c2c1)C(N)=N
OpenEye OEToolkits 2.0.4[H]/N=C(/N)\N(C)Cc1ccc2c(c1)[C@@H]([C@H](C2)CNC(=N)N)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl
FormulaC22 H26 Cl F N8 O2
Name~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-[[carbamimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
ChEMBLCHEMBL4803130
DrugBank
ZINCZINC000584905309
PDB chain5f4u Chain A Residue 507 [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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PDB5f4u Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		V255 S256 S375 F376 N425 M426 W427 E429 V430 G431 G473 M475
Binding residue
(residue number reindexed from 1)		V134 S135 S229 F230 N276 M277 W278 E280 V281 G282 G318 M320
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.02,Kd=0.095uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:5f4u, PDBe:5f4u, PDBj:5f4u
PDBsum5f4u
PubMed26985324
UniProtC6G099

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