Structure of PDB 7fum Chain A Binding Site BS02

Receptor Information
>7fum Chain A (length=345) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
TGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFENPLSQF
LEGEILSASKMLSKFRKIIKEEINDTDVIMKRKRGGSPAVTLLISEKISV
DITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAEETW
RLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFK
DKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCL
RTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFD
Ligand information
Ligand IDYU6
InChIInChI=1S/C27H27ClN4O2/c1-18-7-8-21(23(28)13-18)20-14-22(27(33)34)26-24(15-20)29-25(30-26)17-32-11-9-31(10-12-32)16-19-5-3-2-4-6-19/h2-8,13-15H,9-12,16-17H2,1H3,(H,29,30)(H,33,34)
InChIKeyGFNSGOYZMZLPLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)Cl)c2cc(c3c(c2)nc([nH]3)CN4CCN(CC4)Cc5ccccc5)C(=O)O
ACDLabs 12.01Cc1ccc(c(Cl)c1)c1cc2nc([NH]c2c(c1)C(=O)O)CN1CCN(CC1)Cc1ccccc1
CACTVS 3.385Cc1ccc(c(Cl)c1)c2cc3nc(CN4CCN(CC4)Cc5ccccc5)[nH]c3c(c2)C(O)=O
FormulaC27 H27 Cl N4 O2
Name(5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7fum 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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PDB7fum Crystal Structure of a human cyclic GMP-AMP synthase complex
Resolution2.06 Å
Binding residue
(original residue number in PDB)		D227 V228 M229 R376 S378 F379 S380 E383 Y436 T440 F443 Y483 F484
Binding residue
(residue number reindexed from 1)		D67 V68 M69 R201 S203 F204 S205 E208 Y261 T265 F268 Y308 F309
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:7fum, PDBe:7fum, PDBj:7fum
PDBsum7fum
PubMed
UniProtQ8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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