Structure of PDB 5dq8 Chain B Binding Site BS01

Receptor Information

>5dq8 Chain B (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ARGLGTARLQLVEFSAFVEPPDAVDSYQRHLFVHISQAPPLESVDVRQIY
DKFPEKKGGLRELYDRGPPHAFFLVKFWADLNWGGFYGVSSQYESLEHMT
LTCSSKVCSFGKQVVEKVETERAQLEDGRFVYRLLRSPMCEYLVNFLHKL
RQLPERYMMNSVLENFTILQVVTNRDTQELLLCTAYVFEVSTSERGAQHH
IYRLVRDV

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 B 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)	S345 V347 K357 M379 C380 I408 F428
Binding residue (residue number reindexed from 1)	S105 V107 K117 M139 C140 I168 F188
Annotation score	1
Binding affinity	MOAD: 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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