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4C4F

Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1

Functional Information from GO Data
ChainGOidnamespacecontents
A0004672molecular_functionprotein kinase activity
A0005524molecular_functionATP binding
A0006468biological_processprotein phosphorylation
Functional Information from PDB Data
site_idAC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE 7PE A 1796
ChainResidue
ALYS553
AVAL555
ATYR568
AGLU571
AMET600

site_idAC2
Number of Residues4
DetailsBINDING SITE FOR RESIDUE 7PE A 1797
ChainResidue
ATRP622
ALYS625
ASER626
ALYS629

site_idAC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE 7PE A 1798
ChainResidue
AASN576
AGLN580
ALEU588
ATYR589
ATYR591
AASP766

site_idAC4
Number of Residues13
DetailsBINDING SITE FOR RESIDUE 7CE A 1799
ChainResidue
AILE531
AGLN541
AALA551
ALYS553
AILE586
AMET602
AGLU603
ACYS604
AGLY605
AASP608
ALEU654
AILE663
AHOH2028

site_idAC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO A 1800
ChainResidue
APRO750
ALYS773
AARG774
AASP775

site_idAC6
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO A 1801
ChainResidue
AASP595
AHIS636
AHIS639
AILE782

site_idAC7
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO A 1802
ChainResidue
AVAL644
ASER646
AGLY666
AHOH2015

Functional Information from PROSITE/UniProt
site_idPS00107
Number of Residues23
DetailsPROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. IGSGGSSKVFqVlnekkqi...........YAIK
ChainResidueDetails
AILE531-LYS553

site_idPS00108
Number of Residues13
DetailsPROTEIN_KINASE_ST Serine/Threonine protein kinases active-site signature. IvHsDLKpaNFLI
ChainResidueDetails
AILE643-ILE655

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues1
DetailsACT_SITE: Proton acceptor => ECO:0000255|PROSITE-ProRule:PRU00159, ECO:0000255|PROSITE-ProRule:PRU10027
ChainResidueDetails
AASP647

site_idSWS_FT_FI2
Number of Residues2
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU00159
ChainResidueDetails
AILE531
ALYS553

225158

PDB entries from 2024-09-18

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