Structure of PDB 6eg3 Chain A Binding Site BS01

Receptor Information
>6eg3 Chain A (length=614) Species: 9606,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQV
AATGDGPDIIFWAHDRFGGYAQSGLLAEITPAAAFQDKLYPFTWDAVRYN
GKLIAYPIAVEALSLIYPPKTWEEIPALDKELKAKGKSALMFNLQEPYFT
WPLIAADGGYAFKYAAGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNAD
TDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQPSKP
FVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSY
EEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTV
DEALKDAQTNAAAAHAISERVEKQSALLINGTLKHYQLQGLEWMVSLYNN
NLNGILADEMGLGKTIQTIALITYLMEHKRLNGPYLIIVPLSTLSNWTYE
FDKWAPSVVKISYKGTPAMRRSLVPQLRSGKFNVLLTTYEYIIKDKHILA
KIRWKYMIVDEGHRMKNHHCKLTQVLNTHYVAPRRILLTGTPLQNKLPEL
WALLNFLLPTIFKSCSTFEQWFNAPFAMTGERVDLNEEETILIIRRLHKV
LRPFLLRRLKKEVE
Ligand information
Ligand IDJ7G
InChIInChI=1S/C20H13ClN4O3/c21-18-12-17(7-9-23-18)25-20(28)24-16-6-8-22-15(11-16)5-4-13-2-1-3-14(10-13)19(26)27/h1-3,6-12H,(H,26,27)(H2,22,23,24,25,28)
InChIKeyATBXCKLXXDLBAC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2
ACDLabs 12.01C(=O)(Nc2cc(C#Cc1cccc(c1)C(O)=O)ncc2)Nc3cc(Cl)ncc3
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl
FormulaC20 H13 Cl N4 O3
Name3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6eg3 Chain A Residue 1001 [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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PDB6eg3 Discovery of Orally Active Inhibitors of Brahma Homolog (BRM)/SMARCA2 ATPase Activity for the Treatment of Brahma Related Gene 1 (BRG1)/SMARCA4-Mutant Cancers.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		E852 M856 H860 C861 T864 L878 T882 P883 Q885 E890 L891 W892 A893 L894 N896
Binding residue
(residue number reindexed from 1)		E511 M515 H519 C520 T523 L537 T541 P542 Q544 E549 L550 W551 A552 L553 N555
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0015144 carbohydrate transmembrane transporter activity
GO:0140658 ATP-dependent chromatin remodeler activity
GO:1901982 maltose binding
Biological Process
GO:0006974 DNA damage response
GO:0008643 carbohydrate transport
GO:0015768 maltose transport
GO:0034219 carbohydrate transmembrane transport
GO:0034289 detection of maltose stimulus
GO:0042956 maltodextrin transmembrane transport
GO:0055085 transmembrane transport
GO:0060326 cell chemotaxis
Cellular Component
GO:0016020 membrane
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:0043190 ATP-binding cassette (ABC) transporter complex
GO:0055052 ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing
GO:1990060 maltose transport complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6eg3, PDBe:6eg3, PDBj:6eg3
PDBsum6eg3
PubMed30339381
UniProtP0AEX9|MALE_ECOLI Maltose/maltodextrin-binding periplasmic protein (Gene Name=malE);
P51531|SMCA2_HUMAN Probable global transcription activator SNF2L2 (Gene Name=SMARCA2)

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