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BioLiP

Structure of PDB 6c99 Chain C Binding Site BS01

Receptor Information
>6c99 Chain C (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLSLLYHLTAVSSPAPGTPAFWVSGWLGPQQYLSYNSLRGEAEPCGAWVW
ENQVSWYWEKETTDLRIKEKLFLEAFKALGGKGPYTLQGLLGCELSVPTA
KFALNGEEFMNFDLKQGTWGGDWPEALAISQRWQQQDKAANKELTFLLFS
CPHRLREHLERGRGNLEWKEPPSMRLKARPSSPGFSVLTCSAFSFYPPEL
QLRFLRNGLAAGTGQGDFGPNSDGSFHASSSLTVKSGDEHHYCCIVQHAG
LAQPLRVELE
Ligand information
Ligand IDEQY
InChIInChI=1S/C18H11F2N5O2/c1-27-17(26)14-15(10-3-2-4-21-8-10)24-18-22-9-23-25(18)16(14)11-5-12(19)7-13(20)6-11/h2-9H,1H3
InChIKeyJAAYKECCYHKXSC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)c1c(nc2ncnn2c1c3cc(cc(c3)F)F)c4cccnc4
CACTVS 3.385COC(=O)c1c(nc2ncnn2c1c3cc(F)cc(F)c3)c4cccnc4
ACDLabs 12.01c2nc1nc(c(c(n1n2)c3cc(cc(c3)F)F)C(OC)=O)c4cccnc4
FormulaC18 H11 F2 N5 O2
Namemethyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain6c99 Chain C Residue 301 [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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PDB6c99 Insight into small molecule binding to the neonatal Fc receptor by X-ray crystallography and 100 kHz magic-angle-spinning NMR.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W29 Q34 G49 S230
Binding residue
(residue number reindexed from 1)		W26 Q31 G46 S222
Annotation score1
Binding affinityMOAD: Kd=2.4uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6c99, PDBe:6c99, PDBj:6c99
PDBsum6c99
PubMed29782488
UniProtP55899|FCGRN_HUMAN IgG receptor FcRn large subunit p51 (Gene Name=FCGRT)

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