Structure of PDB 4wmx Chain A Binding Site BS03

Receptor Information
>4wmx Chain A (length=516) Species: 9606,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQ
VAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRY
NGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMF
NLQEPYFTWPLIAADGGYAFKYENYDIKDVGVDNAGAKAGLTFLVDLIKN
KHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFK
GQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGA
VALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAA
SGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASGAT
SRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFS
DGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDW
LVKQRGWDGFVEFFHV
Ligand information
Ligand ID3R7
InChIInChI=1S/C15H13NO4S/c1-2-11-8-9-13(15(17)18)14(10-11)16-21(19,20)12-6-4-3-5-7-12/h2-10,16H,1H2,(H,17,18)
InChIKeySWCRJSPSKPQDKL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C=Cc1ccc(c(c1)NS(=O)(=O)c2ccccc2)C(=O)O
ACDLabs 12.01O=S(=O)(Nc1cc(/C=C)ccc1C(=O)O)c2ccccc2
CACTVS 3.385OC(=O)c1ccc(C=C)cc1N[S](=O)(=O)c2ccccc2
FormulaC15 H13 N O4 S
Name4-ethenyl-2-[(phenylsulfonyl)amino]benzoic acid
ChEMBLCHEMBL3126333
DrugBank
ZINCZINC000103239732
PDB chain4wmx Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wmx A Maltose-Binding Protein Fusion Construct Yields a Robust Crystallography Platform for MCL1.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F228 M231 M250 V253 L267 F270
Binding residue
(residue number reindexed from 1)		F423 M426 M445 V448 L462 F465
Annotation score1
Binding affinityMOAD: Kd=14.1uM
PDBbind-CN: -logKd/Ki=4.85,Kd=14.1uM
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:4wmx, PDBe:4wmx, PDBj:4wmx
PDBsum4wmx
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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