Structure of PDB 6c98 Chain A Binding Site BS02

Receptor Information
>6c98 Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLSLLYHLTAVSSPAPGTPAFWVSGWLGPQQYLSYNSLRGEAEPCGAWVW
ENQVSWYWEKETTDLRIKEKLFLEAFKALGGPYTLQGLLGCELGPDNTSV
PTAKFALNGEEFMNFDLKQGTWGGDWPEALAISQRWQQQDKAANKELTFL
LFSCPHRLREHLERGRGNLEWKEPPSMRLKARPSSPGFSVLTCSAFSFYP
PELQLRFLRNGLAAGTGQGDFGPNSDGSFHASSSLTVKSGDEHHYCCIVQ
HAGLAQPLRVEL
Ligand information
Ligand IDER7
InChIInChI=1S/C14H11FN4O/c1-8-12(9(2)20)13(10-4-3-5-11(15)6-10)19-14(18-8)16-7-17-19/h3-7H,1-2H3
InChIKeyVMZVIJOZARWDNG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(n2c(n1)ncn2)c3cccc(c3)F)C(=O)C
ACDLabs 12.01n1c3n(nc1)c(c2cc(ccc2)F)c(c(C)n3)C(C)=O
CACTVS 3.385CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3
FormulaC14 H11 F N4 O
Name1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one
ChEMBL
DrugBank
ZINC
PDB chain6c98 Chain B Residue 101 [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]
PDB6c98 Insight into small molecule binding to the neonatal Fc receptor by X-ray crystallography and 100 kHz magic-angle-spinning NMR.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		W29 Q34 S230 G232
Binding residue
(residue number reindexed from 1)		W26 Q31 S225 G227
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.10,Kd~80uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6c98, PDBe:6c98, PDBj:6c98
PDBsum6c98
PubMed29782488
UniProtP55899|FCGRN_HUMAN IgG receptor FcRn large subunit p51 (Gene Name=FCGRT)

[Back to BioLiP]