Structure of PDB 3qfv Chain B Binding Site BS02

Receptor Information
>3qfv Chain B (length=396) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAKVRLKKLEQLLLDGPWRNESALSVETLLDVLVCLYTECSHSALRRDKY
VAEFLEWAKPFTQLVKEMQLHREDFEIIKVIGRGAFGEVAVVKMKNTERI
YAMKILNKWEMLKRAETACFREERDVLVNGDCQWITALHYAFQDENHLYL
VMDYYVGGDLLTLLSKFEDKLPEDMARFYIGEMVLAIDSIHQLHYVHRDI
KPDNVLLDVNGHIRLADFGSCLKMNDDGTVQSSVAVGTPDYISPEILQAM
EDGMGKYGPECDWWSLGVCMYEMLYGETPFYAESLVETYGKIMNHEERFQ
FPSHVTDVSEEAKDLIQRLICSRERRLGQNGIEDFKKHAFFEGLNWENIR
NLEAPYIPDVSSPSDTSNFDGFSGLHLPFIGFTFTTESCFSDRGSL
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3qfv Chain B Residue 419 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qfv Co-crystal structures of inhibitors with MRCK beta , a key regulator of tumor cell invasion.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		H198 D218 F219 G220 S221 C222
Binding residue
(residue number reindexed from 1)		H197 D217 F218 G219 S220 C221
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D200 K202 N205 D218 T239
Catalytic site (residue number reindexed from 1) D199 K201 N204 D217 T238
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:3qfv, PDBe:3qfv, PDBj:3qfv
PDBsum3qfv
PubMed21949762
UniProtQ9Y5S2|MRCKB_HUMAN Serine/threonine-protein kinase MRCK beta (Gene Name=CDC42BPB)

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