Structure of PDB 6xu1 Chain G Binding Site BS04

Receptor Information
>6xu1 Chain G (length=479) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASHN
RFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCHDLGHGPF
SAMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPEE
DICFIKEQIVGPLLWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFARDC
HHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTRNSLH
RRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEAYT
KLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQIKIKR
EDYESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHVSF
YCKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQYFV
QWCADRNFTKPQDGDVIAPLITPQKKEWN
Ligand information
Ligand IDFE
InChIInChI=1S/Fe/q+3
InChIKeyVTLYFUHAOXGGBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Fe+3]
FormulaFe
NameFE (III) ION
ChEMBL
DrugBankDB13949
ZINC
PDB chain6xu1 Chain G Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6xu1 Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H167 H206 D207 D311
Binding residue
(residue number reindexed from 1)		H54 H93 D94 D191
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.5.-
External links
PDB RCSB:6xu1, PDBe:6xu1, PDBj:6xu1
PDBsum6xu1
PubMed32576829
UniProtQ9Y3Z3|SAMH1_HUMAN Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (Gene Name=SAMHD1)

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