Structure of PDB 4oq5 Chain A Binding Site BS01

Receptor Information
>4oq5 Chain A (length=150) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDLYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQ
RNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRVTLISFGA
FVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVE
Ligand information
Ligand ID2UU
InChIInChI=1S/C30H23NO5S/c1-20-11-17-26(27-10-6-5-9-25(20)27)21-12-18-28(30(32)33)29(19-21)31-37(34,35)24-15-13-23(14-16-24)36-22-7-3-2-4-8-22/h2-19,31H,1H3,(H,32,33)
InChIKeyDEQMGQKUTHTLOR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(c2c1cccc2)c3ccc(c(c3)NS(=O)(=O)c4ccc(cc4)Oc5ccccc5)C(=O)O
CACTVS 3.385Cc1ccc(c2ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c5ccccc15
ACDLabs 12.01O=S(=O)(Nc3cc(c2c1ccccc1c(cc2)C)ccc3C(=O)O)c5ccc(Oc4ccccc4)cc5
FormulaC30 H23 N O5 S
Name4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid
ChEMBLCHEMBL3126304
DrugBank
ZINCZINC000098208300
PDB chain4oq5 Chain A Residue 401 [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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PDB4oq5 Fragment-based discovery of potent inhibitors of the anti-apoptotic MCL-1 protein.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		M231 L235 M250 V253 R263 T266 L267 F270
Binding residue
(residue number reindexed from 1)		M60 L64 M79 V82 R92 T94 L95 F98
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.30,IC50=0.5uM
BindingDB: IC50=500nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:4oq5, PDBe:4oq5, PDBj:4oq5
PDBsum4oq5
PubMed24582986
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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