Structure of PDB 7fun Chain A Binding Site BS02

Receptor Information

>7fun 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
TYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFENPLSQFLEG
EILSASKMLSKFRKIIKEEINDIKDVIMKRKRGGSPAVTLLISEKISVDI
TLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAFQEETW
RLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFK
DKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCL
RTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDE

Ligand information

Ligand ID

YU6

InChI

InChI=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)

InChIKey

GFNSGOYZMZLPLR-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3c(c2)nc([nH]3)CN4CCN(CC4)Cc5ccccc5)C(=O)O
ACDLabs 12.01	Cc1ccc(c(Cl)c1)c1cc2nc([NH]c2c(c1)C(=O)O)CN1CCN(CC1)Cc1ccccc1
CACTVS 3.385	Cc1ccc(c(Cl)c1)c2cc3nc(CN4CCN(CC4)Cc5ccccc5)[nH]c3c(c2)C(O)=O

Formula

C27 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 chain

7fun Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7fun Crystal Structure of a human cyclic GMP-AMP synthase complex
Resolution	2.07 Å
Binding residue (original residue number in PDB)	E216 D227 V228 M229 R376 F379 S380 E383 Y436 K439 T440 F443 Y483 F484
Binding residue (residue number reindexed from 1)	E53 D64 V65 M66 R201 F204 S205 E208 Y261 K264 T265 F268 Y308 F309
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.7.86: cyclic GMP-AMP synthase.

External links

PDB	RCSB:7fun, PDBe:7fun, PDBj:7fun
PDBsum	7fun
PubMed
UniProt	Q8N884\|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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