Structure of PDB 2xds Chain A Binding Site BS01

Receptor Information

>2xds Chain A (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE

Ligand information

Ligand ID

MT0

InChI

InChI=1S/C9H7ClN2/c1-6-7-4-2-3-5-8(7)9(10)12-11-6/h2-5H,1H3

InChIKey

IEDBAGGSOLFBBH-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.352	Cc1nnc(Cl)c2ccccc12
OpenEye OEToolkits 1.6.1	Cc1c2ccccc2c(nn1)Cl
ACDLabs 10.04	Clc2nnc(c1c2cccc1)C

Formula

C9 H7 Cl N2

Name

1-CHLORO-4-METHYLPHTHALAZINE

PDB chain

2xds Chain A Residue 1225 [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	2xds Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
Resolution	1.97 Å
Binding residue (original residue number in PDB)	M98 L107 F138 W162
Binding residue (residue number reindexed from 1)	M82 L91 F122 W146
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.6.4.10: non-chaperonin molecular chaperone ATPase.

Gene Ontology

	Molecular Function
GO:0005524	ATP binding
GO:0016887	ATP hydrolysis activity
GO:0051082	unfolded protein binding
GO:0140662	ATP-dependent protein folding chaperone

	Biological Process
GO:0006457	protein folding

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Molecular Function

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Biological Process

External links

PDB	RCSB:2xds, PDBe:2xds, PDBj:2xds
PDBsum	2xds
PubMed	20718493
UniProt	P07900\|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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