Structure of PDB 6qgd Chain A Binding Site BS03

Receptor Information

>6qgd Chain A (length=512) Species: 9606,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQ
VAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRY
NGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMF
NLQEPYFTWPLIAADGGYAFKYYDIKDVGVDNAGAKAGLTFLVDLIKNKH
MNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQ
PSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVA
LKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASG
RQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGGATSRKA
LETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVT
NWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQ
RGWDGFVEFFHV

Ligand information

Ligand ID

J1N

InChI

InChI=1S/C17H17N3O3S/c1-2-12-13(10-6-4-3-5-7-10)14-15(18-9-19-16(14)24-12)20-11(8-21)17(22)23/h3-7,9,11,21H,2,8H2,1H3,(H,22,23)(H,18,19,20)/t11-/m1/s1

InChIKey

GHVRRAAYQDILFM-LLVKDONJSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CCc1c(c2c(ncnc2s1)NC(CO)C(=O)O)c3ccccc3
CACTVS 3.385	CCc1sc2ncnc(N[CH](CO)C(O)=O)c2c1c3ccccc3
CACTVS 3.385	CCc1sc2ncnc(N[C@H](CO)C(O)=O)c2c1c3ccccc3

Formula

C17 H17 N3 O3 S

Name

2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid

ChEMBL

DrugBank

ZINC

PDB chain

6qgd Chain A Residue 401 [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	6qgd Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	M231 V253 R263 T266 L267 F270
Binding residue (residue number reindexed from 1)	M422 V444 R454 T457 L458 F461
Annotation score	1

Enzymatic activity

Enzyme Commision number

Gene Ontology

	Molecular Function
GO:0005515	protein binding
GO:0015144	carbohydrate transmembrane transporter 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:0042981	regulation of apoptotic process
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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Cellular Component

External links

PDB	RCSB:6qgd, PDBe:6qgd, PDBj:6qgd
PDBsum	6qgd
PubMed	31459977
UniProt	P0AEX9\|MALE_ECOLI Maltose/maltodextrin-binding periplasmic protein (Gene Name=malE); Q07820\|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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