Structure of PDB 8qso Chain A Binding Site BS03

Receptor Information
>8qso Chain A (length=518) Species: 9606,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQ
VAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRY
NGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMF
NLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLI
KNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPT
FKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPL
GAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVIN
AASGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASG
ATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHV
FSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKR
DWLVKQRGWDGFVEFFHV
Ligand information
Ligand IDWXW
InChIInChI=1S/C46H54N6O7/c1-3-58-39-16-10-15-34-28-48-35-21-17-31(18-22-35)26-37(44(55)47-2)50-45(56)38(25-30-11-6-4-7-12-30)51-46(57)42(33-13-8-5-9-14-33)52-40(53)27-32-19-23-36(24-20-32)49-41(54)29-59-43(34)39/h4-18,21-22,32,36-38,42,48H,3,19-20,23-29H2,1-2H3,(H,47,55)(H,49,54)(H,50,56)(H,51,57)(H,52,53)/t32-,36-,37-,38+,42+/m0/s1
InChIKeySRUXQNNPEVMXJL-OPWBMBNNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1cccc2CNc3ccc(C[C@H](NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)CC5CCC(CC5)NC(=O)COc12)c6ccccc6)C(=O)NC)cc3
OpenEye OEToolkits 2.0.7CCOc1cccc2c1OCC(=O)NC3CCC(CC3)CC(=O)NC(C(=O)NC(C(=O)NC(Cc4ccc(cc4)NC2)C(=O)NC)Cc5ccccc5)c6ccccc6
CACTVS 3.385CCOc1cccc2CNc3ccc(C[CH](NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](NC(=O)CC5CCC(CC5)NC(=O)COc12)c6ccccc6)C(=O)NC)cc3
OpenEye OEToolkits 2.0.7CCOc1cccc2c1OCC(=O)NC3CCC(CC3)CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](Cc4ccc(cc4)NC2)C(=O)NC)Cc5ccccc5)c6ccccc6
FormulaC46 H54 N6 O7
Name (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide;
4-O-BETA-METHYL-D-GLUCOPYRANOSYL CELLOBIONOLACTAM OXIME
ChEMBL
DrugBank
ZINC
PDB chain8qso Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8qso Development of Potent Mcl-1 Inhibitors: Structural Investigations on Macrocycles Originating from a DNA-Encoded Chemical Library Screen.
Resolution2.106 Å
Binding residue
(original residue number in PDB)		V216 H224 F228 M250 V253 N260 G262 R263 T266 F318
Binding residue
(residue number reindexed from 1)		V413 H421 F425 M447 V450 N457 G459 R460 T463 F515
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:8qso, PDBe:8qso, PDBj:8qso
PDBsum8qso
PubMed38306405
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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