Structure of PDB 4aw2 Chain A Binding Site BS01

Receptor Information
>4aw2 Chain A (length=398) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGEVRLRQLEQFILDGPAQTNGQCFSVETLLDILICLYDECNNSPLRREK
NILEYLEWAKPFTSKVKQMRLHREDFEILKVIGRGAFGEVAVVKLKNADK
VFAMKILNKWEMLKRAETACFREERDVLVNGDSKWITTLHYAFQDDNNLY
LVMDYYVGGDLLTLLSKFEDRLPEEMARFYLAEMVIAIDSVHQLHYVHRD
IKPDNILMDMNGHIRLADFGSCLKLMEDGTVQSSVAVGTPDYISPEILQA
MEGGKGRYGPECDWWSLGVCMYEMLYGETPFYAESLVETYGKIMNHKERF
QFPTQVTDVSENAKDLIRRLICSREHRLGQNGIEDFKKHPFFSGIDWDNI
RNCEAPYIPEVSSPTDTSNFDVDSGHHLPFVGFTYTSSCVLSDRSCLR
Ligand information
Ligand ID22E
InChIInChI=1S/C24H18N2O3/c1-13-17-10-11-25-23(27)21(17)14(2)20-18-12-16(8-9-19(18)26-22(13)20)29-24(28)15-6-4-3-5-7-15/h3-12,21H,1-2H3,(H,25,27)/t21-/m0/s1
InChIKeyWTDCOWKJENHJKG-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC1=C2c3cc(OC(=O)c4ccccc4)ccc3N=C2C(=C5C=CNC(=O)[CH]15)C
OpenEye OEToolkits 1.7.6CC1=C2c3cc(ccc3N=C2C(=C4C1C(=O)NC=C4)C)OC(=O)c5ccccc5
ACDLabs 12.01O=C(Oc4cc3c(N=C2C(=C1C=CNC(=O)C1C(=C23)C)C)cc4)c5ccccc5
CACTVS 3.370CC1=C2c3cc(OC(=O)c4ccccc4)ccc3N=C2C(=C5C=CNC(=O)[C@@H]15)C
FormulaC24 H18 N2 O3
Name5,11-dimethyl-1-oxo-2,6-dihydro-1h-pyrido[4,3-b]carbazol-9-yl benzoate
ChEMBL
DrugBank
ZINCZINC000095921056
PDB chain4aw2 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aw2 Cdc42 Binding Protein Kinase Alpha (Mrck Alpha)
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D33 I36 K68 R71 H73 Q145 D146 D147
Binding residue
(residue number reindexed from 1)		D32 I35 K67 R70 H72 Q144 D145 D146
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D201 K203 N206 D219 T240
Catalytic site (residue number reindexed from 1) D200 K202 N205 D218 T239
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4aw2, PDBe:4aw2, PDBj:4aw2
PDBsum4aw2
PubMed
UniProtO54874|MRCKA_RAT Serine/threonine-protein kinase MRCK alpha (Gene Name=Cdc42bpa)

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