Structure of PDB 7fu7 Chain A Binding Site BS02

Receptor Information
>7fu7 Chain A (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
TGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFNPLSQFL
EGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKSPAVTLLISEKISVD
ITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHFQEETW
RLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFK
DKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCL
RTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF
Ligand information
Ligand IDYNW
InChIInChI=1S/C22H18ClN3O2/c1-13-7-8-16(18(23)9-13)15-10-17(21(27)28)20-19(11-15)25-22(26-20)24-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyMAEATACLGJZGNP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)NCc4ccccc4)C(=O)O
CACTVS 3.385Cc1ccc(c(Cl)c1)c2cc3[nH]c(NCc4ccccc4)nc3c(c2)C(O)=O
ACDLabs 12.01O=C(O)c1cc(cc2[NH]c(nc12)NCc1ccccc1)c1ccc(C)cc1Cl
FormulaC22 H18 Cl N3 O2
Name(6M)-2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7fu7 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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PDB7fu7 Crystal Structure of a human cyclic GMP-AMP synthase complex
Resolution2.24 Å
Binding residue
(original residue number in PDB)		V218 F379 S380 E383 Y436 K439 T440 F443 Y483 F484
Binding residue
(residue number reindexed from 1)		V58 F204 S205 E208 Y261 K264 T265 F268 Y308 F309
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:7fu7, PDBe:7fu7, PDBj:7fu7
PDBsum7fu7
PubMed
UniProtQ8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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