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4BI1

Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor

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 Residues9
DetailsBINDING SITE FOR RESIDUE 7PE A 1795
ChainResidue
ASER537
ALYS553
AVAL555
ATYR568
AGLU571
AMET600
AMET602
AILE663
AZO61797

site_idAC2
Number of Residues4
DetailsBINDING SITE FOR RESIDUE 7PE A 1796
ChainResidue
ATRP622
ALYS625
ASER626
ALYS629

site_idAC3
Number of Residues9
DetailsBINDING SITE FOR RESIDUE ZO6 A 1797
ChainResidue
AILE531
AALA551
AILE586
AGLU603
ACYS604
AGLY605
ALEU654
A7PE1795
A7PE1799

site_idAC4
Number of Residues3
DetailsBINDING SITE FOR RESIDUE EDO A 1798
ChainResidue
AASP566
AVAL791
AGLN792

site_idAC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE 7PE A 1799
ChainResidue
ALYS529
AGLN541
AGLY605
AASN606
AZO61797

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO A 1800
ChainResidue
AASP595
AHIS636
AHIS639
AILE782
APRO783
AHOH2019

site_idAC7
Number of Residues3
DetailsBINDING SITE FOR RESIDUE EDO A 1801
ChainResidue
ALYS769
ALEU772
ALYS773

site_idAC8
Number of Residues3
DetailsBINDING SITE FOR RESIDUE 7PE A 1802
ChainResidue
ACYS770
ALYS773
AGLN778

site_idAC9
Number of Residues2
DetailsBINDING SITE FOR RESIDUE EDO A 1803
ChainResidue
AGLN580
AARG587

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

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PDB entries from 2024-07-24

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