Structure of PDB 6nfg Chain B Binding Site BS01

Receptor Information
>6nfg Chain B (length=346) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
TGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKKENPLS
QFLEGEILSASKMLSKFRKIIKEEINDTDVIMKRKAVTLLISEKISVDIT
LALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKGFQEET
WRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERF
KDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQC
LRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFD
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain6nfg Chain B Residue 601 [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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PDB6nfg Discovery of a high affinity inhibitor of cGAS
Resolution2.76 Å
Binding residue
(original residue number in PDB)		H390 C397 C404
Binding residue
(residue number reindexed from 1)		H216 C223 C230
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:6nfg, PDBe:6nfg, PDBj:6nfg
PDBsum6nfg
PubMed
UniProtQ8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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