Structure of PDB 3vng Chain A Binding Site BS01

Receptor Information

>3vng Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVG
GLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVI
DGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRL
LYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYA
AGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGG
YDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT

Ligand information

Ligand ID

FUU

InChI

InChI=1S/C16H14N4O6/c21-13(22)9-25-11-4-1-3-10(7-11)8-17-15(23)18-16-20-19-14(26-16)12-5-2-6-24-12/h1-7H,8-9H2,(H,21,22)(H2,17,18,20,23)

InChIKey

COAUEHYQQBGZLC-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(Nc1nnc(o1)c2occc2)NCc3cccc(OCC(=O)O)c3
CACTVS 3.370	OC(=O)COc1cccc(CNC(=O)Nc2oc(nn2)c3occc3)c1
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)OCC(=O)O)CNC(=O)Nc2nnc(o2)c3ccco3

Formula

C16 H14 N4 O6

Name

2-(3-((3-(5-(furan-2-yl)-1,3,4-oxadiazol-2-yl)ureido)methyl)phenoxy)acetic acid

PDB chain

3vng Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3vng Crystal Structure of Keap1 in Complex with Synthetic Small Molecular based on a co-crystallization
Resolution	2.1 Å
Binding residue (original residue number in PDB)	Y13 R15 S42 R59 N61 F256
Binding residue (residue number reindexed from 1)	Y13 R15 S42 R59 N61 F256
Annotation score	1
Binding affinity	BindingDB: Kd=100000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3vng, PDBe:3vng, PDBj:3vng
PDBsum	3vng
PubMed
UniProt	Q14145\|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

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