Structure of PDB 5dq8 Chain A Binding Site BS01

Receptor Information

>5dq8 Chain A (length=193) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GLGTARLQLVEFSAFVEPQRHLFVHISQLESVDVRQIYDKFPEKKGGLRE
LYDRGPPHAFFLVKFWADLNWGFYGVSSQYESLEHMTLTCSSKVCSFGKQ
VVEKVETERAQLEDGRFVYRLLRSPMCEYLVNFLHKLRQLPERYMMNSVL
ENFTILQVVTNRDTQELLLCTAYVFEVSTSERGAQHHIYRLVR

Ligand information

Ligand ID

FLF

InChI

InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)

InChIKey

LPEPZBJOKDYZAD-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)C(=O)O)Nc2cccc(c2)C(F)(F)F
CACTVS 3.341	OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F
ACDLabs 10.04	FC(F)(F)c1cc(ccc1)Nc2ccccc2C(=O)O

Formula

C14 H10 F3 N O2

Name

2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID;
FLUFENAMIC ACID

PDB chain

5dq8 Chain A Residue 501 [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	5dq8 Targeting the Central Pocket in Human Transcription Factor TEAD as a Potential Cancer Therapeutic Strategy.
Resolution	2.305 Å
Binding residue (original residue number in PDB)	F233 S345 V347 K357 M379 C380 L383 I408
Binding residue (residue number reindexed from 1)	F12 S92 V94 K104 M126 C127 L130 I155
Annotation score	1
Binding affinity	MOAD: Kd=73uM PDBbind-CN: -logKd/Ki=4.14,Kd=73uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5dq8, PDBe:5dq8, PDBj:5dq8
PDBsum	5dq8
PubMed	26592798
UniProt	Q15562\|TEAD2_HUMAN Transcriptional enhancer factor TEF-4 (Gene Name=TEAD2)

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