Structure of PDB 8paw Chain A Binding Site BS01

Receptor Information
>8paw Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKQPEEVFDVLEKLGESVYKAIHKETGQIVAIKQVPVESDLQEIIKEISI
MQQCDSPHVVKYYGSYFKNTDLWIVMEYCGAGSVSDIIRLRNKTLTEDEI
ATILQSTLKGLEYLHFMRKIHRDIKAGNILLNTEGHAKLADFGVAGQLTD
TMAKRNTVIGTPFWMAPEVIQEIGYNCVADIWSLGITAIEMAEGKPPYAD
IHPMRAIFMIPTNPPPTFRKPELWSDNFTDFVKQCLVKSPEQRATATQLL
QHPFVRSAKGVSILRDLINEAM
Ligand information
Ligand IDASP
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKeyCKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(C(=O)O)N)C(=O)O
OpenEye OEToolkits 1.7.0C([C@@H](C(=O)O)N)C(=O)O
CACTVS 3.370N[CH](CC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)CC(N)C(=O)O
FormulaC4 H7 N O4
NameASPARTIC ACID
ChEMBLCHEMBL274323
DrugBankDB00128
ZINCZINC000000895032
PDB chain8paw 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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PDB8paw Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
Resolution2.14 Å
Binding residue
(original residue number in PDB)		N295 E296 M298
Binding residue
(residue number reindexed from 1)		N269 E270 M272
Annotation score1
External links
PDB RCSB:8paw, PDBe:8paw, PDBj:8paw
PDBsum8paw
PubMed
UniProtQ13043|STK4_HUMAN Serine/threonine-protein kinase 4 (Gene Name=STK4)

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