Structure of PDB 4wgi Chain A Binding Site BS03

Receptor Information
>4wgi Chain A (length=513) Species: 9606,83334 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQ
VAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRY
NGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMF
NLQEPYFTWPLIAADGGYAFKYEDIKDVGVDNAGAKAGLTFLVDLIKNKH
MNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQ
PSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVA
LKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASG
RQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGAGATSRK
ALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGV
TNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVK
QRGWDGFVEFFHV
Ligand information
Ligand ID3M6
InChIInChI=1S/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)23-5-4-6-24(36-46(43,44)22-13-9-20(31)10-14-22)26(23)45-25(17)16-37(3)29(42)35-21-11-7-19(8-12-21)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/m1/s1
InChIKeyXAEPMFMCFFIZDH-FUMQJTLXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@@H]1CN(C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc3ccc(cc3)C(F)(F)F)NS(=O)(=O)c4ccc(cc4)F)[C@@H](C)C(=O)O
CACTVS 3.385C[CH]1CN([CH](C)C(O)=O)C(=O)c2cccc(N[S](=O)(=O)c3ccc(F)cc3)c2O[CH]1CN(C)C(=O)Nc4ccc(cc4)C(F)(F)F
CACTVS 3.385C[C@@H]1CN([C@@H](C)C(O)=O)C(=O)c2cccc(N[S](=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C(=O)Nc4ccc(cc4)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(cc1)NC(=O)N(C)CC4Oc3c(NS(=O)(=O)c2ccc(F)cc2)cccc3C(=O)N(CC4C)C(C(=O)O)C
OpenEye OEToolkits 1.9.2CC1CN(C(=O)c2cccc(c2OC1CN(C)C(=O)Nc3ccc(cc3)C(F)(F)F)NS(=O)(=O)c4ccc(cc4)F)C(C)C(=O)O
FormulaC30 H30 F4 N4 O7 S
Name(2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid
ChEMBLCHEMBL3358892
DrugBank
ZINCZINC000219059669
PDB chain4wgi 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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PDB4wgi Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1).
Resolution1.85 Å
Binding residue
(original residue number in PDB)		A227 F228 M231 F254 R263 I264 T266 L267 F270 K302
Binding residue
(residue number reindexed from 1)		A419 F420 M423 F446 R455 I456 T458 L459 F462 K494
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.35,IC50=4.5uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015144 carbohydrate transmembrane transporter activity
GO:1901982 maltose binding
Biological Process
GO:0008643 carbohydrate transport
GO:0015768 maltose transport
GO:0034219 carbohydrate transmembrane transport
GO:0042956 maltodextrin transmembrane transport
GO:0042981 regulation of apoptotic process
GO:0055085 transmembrane transport
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:0055052 ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4wgi, PDBe:4wgi, PDBj:4wgi
PDBsum4wgi
PubMed25516789
UniProtP0AEY0|MALE_ECO57 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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