Structure of PDB 6txe Chain I Binding Site BS01

Receptor Information

>6txe Chain I (length=477) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASHNR
FEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCHDLGHGPFS
HMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPEED
ICFIKEQIVGPLWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFARDCHH
LGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTRNSLHRR
AYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEAYTKL
TDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQIKIKRED
YESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHVSFYC
KTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQYFVQW
CADRNFTKPQDGDVIAPLITPQKKEWN

Ligand information

Ligand ID

InChI

InChI=1S/Fe/q+3

InChIKey

VTLYFUHAOXGGBS-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04 CACTVS 3.341 OpenEye OEToolkits 1.5.0	[Fe+3]

Formula

Name

FE (III) ION

PDB chain

6txe Chain I Residue 701 [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	6txe Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis.
Resolution	3.19 Å
Binding residue (original residue number in PDB)	H167 H206 D207 D311
Binding residue (residue number reindexed from 1)	H53 H92 D93 D189
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.1.5.-

External links

PDB	RCSB:6txe, PDBe:6txe, PDBj:6txe
PDBsum	6txe
PubMed	32576829
UniProt	Q9Y3Z3\|SAMH1_HUMAN Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (Gene Name=SAMHD1)

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