Structure of PDB 6lrl Chain B Binding Site BS01

Receptor Information
>6lrl Chain B (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASKLRAVLEKLKLSRDDAAGMVKGVVDHLLLRLKCDSAFRGVGLLNGSY
KISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFSQFLEGEILSASKML
SKFRKIIKEEINDDTDVTLLIKISVDITLALESKSSWPASTQEGLRIQNW
LSAKVRKQLRLKPFYLVPKTWRLSFSHIEKEILNNHGKSKTCCENKEEKC
CRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQ
WDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFL
TKQIEYERNNEFPVFD
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 chain6lrl 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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PDB6lrl In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
Resolution2.655 Å
Binding residue
(original residue number in PDB)		H390 C396 C397 C404
Binding residue
(residue number reindexed from 1)		H186 C192 C193 C200
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:6lrl, PDBe:6lrl, PDBj:6lrl
PDBsum6lrl
PubMed32459092
UniProtQ8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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