Structure of PDB 4wmv Chain A Binding Site BS03

Receptor Information
>4wmv Chain A (length=514) Species: 9606,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQ
VAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRY
NGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMF
NLQEPYFTWPLIAADGGYAFKYYDIKDVGVDNAGAKAGLTFLVDLIKNKH
MNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQ
PSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVA
LKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASG
RQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASGATSR
KALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDG
VTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLV
KQRGWDGFVEFFHV
Ligand information
Ligand ID3R4
InChIInChI=1S/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)
InChIKeyHSRSWUJIPYUCSE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c2sc1cc(F)ccc1c2Cl
OpenEye OEToolkits 1.9.2c1cc2c(cc1F)sc(c2Cl)C(=O)O
CACTVS 3.385OC(=O)c1sc2cc(F)ccc2c1Cl
FormulaC9 H4 Cl F O2 S
Name3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
ChEMBLCHEMBL5281064
DrugBank
ZINCZINC000000198793
PDB chain4wmv Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wmv A Maltose-Binding Protein Fusion Construct Yields a Robust Crystallography Platform for MCL1.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F228 M231 R263 T266 L267 F270
Binding residue
(residue number reindexed from 1)		F421 M424 R456 T459 L460 F463
Annotation score1
Binding affinityMOAD: Kd=93uM
PDBbind-CN: -logKd/Ki=4.03,Kd=93uM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4wmv, PDBe:4wmv, PDBj:4wmv
PDBsum4wmv
PubMed25909780
UniProtP0AEX9|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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