Structure of PDB 6mck Chain B Binding Site BS01

Receptor Information
>6mck Chain B (length=509) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKQLAQIKEMVELPLRHPALFKAIGVKPPRGILLYGPPGTGKTLIARAVA
NETGAFFFLINGPEIMSKLAGESESNLRKAFEEAEKNAPAIIFIDELDAI
APKREKTHGEVERRIVSQLLTLMDGLKQRAHVIVMAATNRPNSIDPALRR
FGRFDREVDIGIPDATGRLEILQIHTKNMKLADDVDLEQVANETHGHVGA
DLAALCSEAALQAIRVTMDDFRWALSQSNPSALRETVVEVPQVTWEDIGG
LEDVKRELQELVQYPVEHPDKFLKFGMTPSKGVLFYGPPGCGKTLLAKAI
ANECQANFISIKGPELLTMWFGESEANVREIFDKARQAAPCVLFFDELDS
IAKARAADRVINQILTEMDGMSTKKNVFIIGATNRPDIIDPAILRPGRLD
QLIYIPLPDEKSRVAILKANLRKSPVAKDVDLEFLAKMTNGFSGADLTEI
CQRACKLAIRESIESEIRRERERQTEIRRDHFEEAMRFARRSVSDNDIRK
YEMFAQTLQ
Ligand information
Ligand IDJDP
InChIInChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
InChIKeyRDALZZCKQFLGJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c5cccc(CNc3nc(n2c1cccc(C(=O)N)c1cc2C)nc4c3COCC4)c5
CACTVS 3.385Cc1cc2c(cccc2C(N)=O)n1c3nc4CCOCc4c(NCc5ccccc5)n3
OpenEye OEToolkits 2.0.6Cc1cc2c(cccc2n1c3nc4c(c(n3)NCc5ccccc5)COCC4)C(=O)N
FormulaC24 H23 N5 O2
Name1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
ChEMBLCHEMBL3747513
DrugBankDB16874
ZINCZINC000208076131
PDB chain6mck Chain B Residue 900 [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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PDB6mck Structural Basis of p97 Inhibition by the Site-Selective Anticancer Compound CB-5083.
Resolution3.77 Å
Binding residue
(original residue number in PDB)		D478 I479 C522 G523 L526 I656 A659 N660 G684 A685 T688
Binding residue
(residue number reindexed from 1)		D247 I248 C291 G292 L295 I416 A419 N420 G444 A445 T448
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.92,IC50=0.012uM
BindingDB: IC50=1030nM,Ki=26nM
Enzymatic activity
Enzyme Commision number 3.6.4.6: vesicle-fusing ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:6mck, PDBe:6mck, PDBj:6mck
PDBsum6mck
PubMed30591537
UniProtP55072|TERA_HUMAN Transitional endoplasmic reticulum ATPase (Gene Name=VCP)

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