Structure of PDB 7ftv Chain A Binding Site BS02

Receptor Information
>7ftv Chain A (length=351) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
TGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKEN
PLSQFLEGEILSASKMLSKFRKIIKEEINDDTDVIMKRKRGGSPAVTLLI
SEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPK
HAEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQ
LKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVT
YFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVF
D
Ligand information
Ligand IDYP3
InChIInChI=1S/C17H13BrN2O2/c18-13-4-6-16(21)14(9-13)17(22)20-10-11-3-5-15-12(8-11)2-1-7-19-15/h1-9,21H,10H2,(H,20,22)
InChIKeyYSZSLARXPSZHMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc1cc(c(O)cc1)C(=O)NCc1ccc2ncccc2c1
OpenEye OEToolkits 2.0.7c1cc2cc(ccc2nc1)CNC(=O)c3cc(ccc3O)Br
CACTVS 3.385Oc1ccc(Br)cc1C(=O)NCc2ccc3ncccc3c2
FormulaC17 H13 Br N2 O2
Name5-bromo-2-hydroxy-N-[(quinolin-6-yl)methyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain7ftv 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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PDB7ftv Crystal Structure of a human cyclic GMP-AMP synthase complex
Resolution1.875 Å
Binding residue
(original residue number in PDB)		R376 L377 F379 S380 Y436 F443 N482 F484 F488
Binding residue
(residue number reindexed from 1)		R207 L208 F210 S211 Y267 F274 N313 F315 F319
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:7ftv, PDBe:7ftv, PDBj:7ftv
PDBsum7ftv
PubMed
UniProtQ8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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