Structure of PDB 7fu6 Chain A Binding Site BS02

Receptor Information
>7fu6 Chain A (length=346) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
TGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKEN
PLSQFLEGEILSASKMLSKFRKIIKEEINVIMKRKRGGSPAVTLLISEKI
SVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKQEET
WRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERF
KDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQC
LRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFD
Ligand information
Ligand IDYMT
InChIInChI=1S/C22H17ClN2O2/c1-14-7-8-17(20(23)9-14)16-10-18(22(26)27)19-13-25(24-21(19)11-16)12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,26,27)
InChIKeyDUZNKLSIWRLVOS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(c(Cl)c1)c2cc3nn(Cc4ccccc4)cc3c(c2)C(O)=O
ACDLabs 12.01O=C(O)c1cc(cc2nn(cc12)Cc1ccccc1)c1ccc(C)cc1Cl
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)Cl)c2cc(c3cn(nc3c2)Cc4ccccc4)C(=O)O
FormulaC22 H17 Cl N2 O2
Name(6M)-2-benzyl-6-(2-chloro-4-methylphenyl)-2H-indazole-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7fu6 Chain A Residue 602 [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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PDB7fu6 Crystal Structure of a human cyclic GMP-AMP synthase complex
Resolution2.37 Å
Binding residue
(original residue number in PDB)		E216 D227 M229 S378 F379 S380 E383 Y436 T440 F443 F484
Binding residue
(residue number reindexed from 1)		E56 D67 M69 S204 F205 S206 E209 Y262 T266 F269 F310
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:7fu6, PDBe:7fu6, PDBj:7fu6
PDBsum7fu6
PubMed
UniProtQ8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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