Structure of PDB 5ko1 Chain A Binding Site BS01

Receptor Information
>5ko1 Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIKEIKKEQLSGSPWILLRENEVSTLYKGEYHRAPVAIKVFKKLQAGSIA
IVRQTFNKEIKTMKKFESPNILRIFGICIDETVTPPQFSIVMEYCELGTL
RELLDREKDLTLGKRMVLVLGAARGLYRLHHSEAPELHGKIRSSNFLVTQ
GYQVKLAGFELRKDRVKSTAYLSPQELEDVFYQYDVKSEIYSFGIVLWEI
ATGDIPFQGCNSEKIRKLVAVKRQQEPLGEDCPSELREIIDECRAHDPSV
RPSVDEILKKLSTFS
Ligand information
Ligand ID6UY
InChIInChI=1S/C19H15FN4O3/c20-13-6-8-14(9-7-13)24-18(25)16(12-4-2-1-3-5-12)27-19(26)15-17(21)23-11-10-22-15/h1-11,16H,(H2,21,23)(H,24,25)/t16-/m1/s1
InChIKeyPCBMXBZZXJYVCE-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)F)OC(=O)c3c(nccn3)N
CACTVS 3.385Nc1nccnc1C(=O)O[C@@H](C(=O)Nc2ccc(F)cc2)c3ccccc3
OpenEye OEToolkits 2.0.5c1ccc(cc1)C(C(=O)Nc2ccc(cc2)F)OC(=O)c3c(nccn3)N
CACTVS 3.385Nc1nccnc1C(=O)O[CH](C(=O)Nc2ccc(F)cc2)c3ccccc3
FormulaC19 H15 F N4 O3
Name[(1~{R})-2-[(4-fluorophenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 3-azanylpyrazine-2-carboxylate
ChEMBLCHEMBL4440337
DrugBank
ZINC
PDB chain5ko1 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ko1 ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		R210 E211 N212 S215 L217 A228 K230 E250 M283 C286 L338 A348 G349
Binding residue
(residue number reindexed from 1)		R19 E20 N21 S24 L26 A37 K39 E59 M92 C95 L147 A157 G158
Annotation score1
Binding affinityMOAD: Kd=230nM
PDBbind-CN: -logKd/Ki=6.64,Kd=230nM
BindingDB: Kd=230nM
Enzymatic activity
Catalytic site (original residue number in PDB) K331 S335 N336 G349
Catalytic site (residue number reindexed from 1) K140 S144 N145 G158
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ko1, PDBe:5ko1, PDBj:5ko1
PDBsum5ko1
PubMed27832137
UniProtQ8NB16|MLKL_HUMAN Mixed lineage kinase domain-like protein (Gene Name=MLKL)

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