Structure of PDB 6c99 Chain A Binding Site BS01

Receptor Information

>6c99 Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HLSLLYHLTAVSSPAPGTPAFWVSGWLGPQQYLSYNSLRGEAEPCGAWVW
ENQVSWYWEKETTDLRIKEKLFLEAFKALGGKGPYTLQGLLGCELGPDNT
SVPTAKFALNGEEFMNFDLKQGTWGGDWPEALAISQRWQQQDKAANKELT
FLLFSCPHRLREHLERGRGNLEWKEPPSMRLKARPSSPGFSVLTCSAFSF
YPPELQLRFLRNGLAAGTGQGDFGPNSDGSFHASSSLTVKSGDEHHYCCI
VQHAGLAQPLRVELE

Ligand information

Ligand ID

EQY

InChI

InChI=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

InChIKey

JAAYKECCYHKXSC-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	COC(=O)c1c(nc2ncnn2c1c3cc(cc(c3)F)F)c4cccnc4
CACTVS 3.385	COC(=O)c1c(nc2ncnn2c1c3cc(F)cc(F)c3)c4cccnc4
ACDLabs 12.01	c2nc1nc(c(c(n1n2)c3cc(cc(c3)F)F)C(OC)=O)c4cccnc4

Formula

C18 H11 F2 N5 O2

Name

methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ChEMBL

DrugBank

ZINC

PDB chain

6c99 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	6c99 Insight into small molecule binding to the neonatal Fc receptor by X-ray crystallography and 100 kHz magic-angle-spinning NMR.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	W29 Q34 G49 S230 G232
Binding residue (residue number reindexed from 1)	W26 Q31 G46 S227 G229
Annotation score	1
Binding affinity	MOAD: Kd=2.4uM PDBbind-CN: -logKd/Ki=5.62,Kd=2.4uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6c99, PDBe:6c99, PDBj:6c99
PDBsum	6c99
PubMed	29782488
UniProt	P55899\|FCGRN_HUMAN IgG receptor FcRn large subunit p51 (Gene Name=FCGRT)

[Back to BioLiP]