Structure of PDB 8svy Chain A Binding Site BS03

Receptor Information
>8svy Chain A (length=517) Species: 9606,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQ
VAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRY
NGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMF
NLQEPYFTWPLIAADGGYAFKYENKYDIKDVGVDNAGAKAGLTFLVDLIK
NKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTF
KGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLG
AVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINA
ASGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASGA
TSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVF
SDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRD
WLVKQRGWDGFVEFFHV
Ligand information
Ligand IDWUC
InChIInChI=1S/C39H41ClFN5O5S/c1-44-36-30-11-12-32(40)35(36)37-31(33(43-46(37)3)20-50-15-14-49-4)22-52-21-26-19-27(45(2)42-26)9-7-23-16-24-18-25(41)8-10-28(24)34(17-23)51-13-5-6-29(30)38(44)39(47)48/h8,10-12,16-19H,5-7,9,13-15,20-22H2,1-4H3,(H,47,48)
InChIKeyQJXIDXIADATUOH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c2cc(n1)CSCc3c(nn(c3-c4c(ccc5c4n(c(c5CCCOc6cc(cc7c6ccc(c7)F)CC2)C(=O)O)C)Cl)C)COCCOC
CACTVS 3.385COCCOCc1nn(C)c2c1CSCc3cc(CCc4cc(OCCCc5c6ccc(Cl)c2c6n(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3
ACDLabs 12.01O=C(O)c1n(C)c2c3ccc(Cl)c2c2c(CSCc4nn(C)c(CCc5cc6cc(F)ccc6c(OCCCc31)c5)c4)c(COCCOC)nn2C
FormulaC39 H41 Cl F N5 O5 S
Name(15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8svy Chain A Residue 406 [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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PDB8svy Macrocyclic Carbon-Linked Pyrazoles As Novel Inhibitors of MCL-1.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		A227 M231 V249 M250 V253 R263 T266 L267 F270 G271
Binding residue
(residue number reindexed from 1)		A423 M427 V445 M446 V449 R459 T462 L463 F466 G467
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:8svy, PDBe:8svy, PDBj:8svy
PDBsum8svy
PubMed37465311
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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