Structure of PDB 4wmw Chain A Binding Site BS03

Receptor Information
>4wmw 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 ID3R6
InChIInChI=1S/C8H8O3S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKeyDATDARDTUZHWMK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CSc1ccc(O)c(c1)C(O)=O
OpenEye OEToolkits 1.9.2CSc1ccc(c(c1)C(=O)O)O
ACDLabs 12.01O=C(O)c1cc(SC)ccc1O
FormulaC8 H8 O3 S
Name2-hydroxy-5-(methylsulfanyl)benzoic acid
ChEMBLCHEMBL3126334
DrugBank
ZINCZINC000004787230
PDB chain4wmw Chain A Residue 412 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wmw A Maltose-Binding Protein Fusion Construct Yields a Robust Crystallography Platform for MCL1.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F254 R263 T266 L267
Binding residue
(residue number reindexed from 1)		F447 R456 T459 L460
Annotation score1
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:4wmw, PDBe:4wmw, PDBj:4wmw
PDBsum4wmw
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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