Structure of PDB 3tku Chain A Binding Site BS01

Receptor Information
>3tku Chain A (length=395) 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
NLEAPYIPDVSSPSDTSNFDVSGLHLPFIGFTFTTESCFSDRGSL
Ligand information
Ligand IDM77
InChIInChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
InChIKeyNGOGFTYYXHNFQH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c2c1ccncc1ccc2)N3CCCNCC3
CACTVS 3.370O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23
OpenEye OEToolkits 1.7.2c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3
FormulaC14 H17 N3 O2 S
Name5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE;
Fasudil;
(5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE
ChEMBLCHEMBL38380
DrugBankDB08162
ZINCZINC000000006486
PDB chain3tku Chain A Residue 418 [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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PDB3tku Co-crystal structures of inhibitors with MRCK, a key regulator of tumor cell invasion
Resolution2.15 Å
Binding residue
(original residue number in PDB)		I82 G83 V90 A103 Y155 D204 N205 L207 F370
Binding residue
(residue number reindexed from 1)		I81 G82 V89 A102 Y154 D203 N204 L206 F369
Annotation score1
Binding affinityMOAD: ic50=1.92uM
PDBbind-CN: -logKd/Ki=5.72,IC50=1.92uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3tku, PDBe:3tku, PDBj:3tku
PDBsum3tku
PubMed21949762
UniProtQ9Y5S2|MRCKB_HUMAN Serine/threonine-protein kinase MRCK beta (Gene Name=CDC42BPB)

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