Structure of PDB 7tun Chain A Binding Site BS01

Receptor Information
>7tun Chain A (length=377) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSHNALKLRFPAEDEFPDLSAHNNHMAKVLTPELYAELRAKSTPSGFTLD
DVIQTGVDNPGHPYIMTVGCVAGDEESYEVFKDLFDPIIEDRHGGYKPSD
EHKTDLNPDNLQGGDDLDPNYVLSSRVRTGRSIRGFCLPPHCSRGERRAI
EKLAVEALSSLDGDLAGRYYALKSMTEAEQQQLIDDHFLFDKPVSPLLLA
SGMARDWPDARGIWHNDNKTFLVWVNEEDHLRVISMQKGGNMKEVFTRFC
TGLTQIETLFKSKDYEFMWNPHLGYILTCPSNLGTGLRAGVHIKLPNLGK
HEKFSEVLKRLRLQKRGTGGVDTAAVGGVFDVSNADRLGFSEVELVQMVV
DGVKLLIEMEQRLEQGQAIDDLMPAQK
Ligand information
Ligand IDKLU
InChIInChI=1S/C11H11ClN2O3/c12-5-10(15)14-6-9(11(13)16)17-8-4-2-1-3-7(8)14/h1-4,9H,5-6H2,(H2,13,16)/t9-/m0/s1
InChIKeyARXMOGIPJRHYNG-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)N(CC(O2)C(=O)N)C(=O)CCl
CACTVS 3.385NC(=O)[CH]1CN(C(=O)CCl)c2ccccc2O1
ACDLabs 12.01ClCC(=O)N1CC(Oc2ccccc21)C(N)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)N(C[C@H](O2)C(=O)N)C(=O)CCl
CACTVS 3.385NC(=O)[C@@H]1CN(C(=O)CCl)c2ccccc2O1
FormulaC11 H11 Cl N2 O3
Name(2S)-4-(chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000008939853
PDB chain7tun 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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PDB7tun Crystal Structure Analysis of human CKB complex with a covalent compound
Resolution2.93 Å
Binding residue
(original residue number in PDB)		T59 T71 V72 G73 V75 L202 S205 C283
Binding residue
(residue number reindexed from 1)		T55 T67 V68 G69 V71 L198 S201 C279
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.3.2: creatine kinase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004111 creatine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0031625 ubiquitin protein ligase binding
Biological Process
GO:0016310 phosphorylation
GO:0021762 substantia nigra development
GO:0046314 phosphocreatine biosynthetic process
GO:0140651 futile creatine cycle
Cellular Component
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7tun, PDBe:7tun, PDBj:7tun
PDBsum7tun
PubMed
UniProtP12277|KCRB_HUMAN Creatine kinase B-type (Gene Name=CKB)

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