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5W4W

Identification and Profiling of a Selective and Brain Penetrant Radioligand for In Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors

Functional Information from GO Data
ChainGOidnamespacecontents
A0004672molecular_functionprotein kinase activity
A0005524molecular_functionATP binding
A0006468biological_processprotein phosphorylation
B0004672molecular_functionprotein kinase activity
B0005524molecular_functionATP binding
B0006468biological_processprotein phosphorylation
C0004672molecular_functionprotein kinase activity
C0005524molecular_functionATP binding
C0006468biological_processprotein phosphorylation
D0004672molecular_functionprotein kinase activity
D0005524molecular_functionATP binding
D0006468biological_processprotein phosphorylation
Functional Information from PDB Data
site_idAC1
Number of Residues9
Detailsbinding site for residue 9WG A 4001
ChainResidue
ASER17
AILE23
AALA36
ALYS38
AMET80
AMET82
AGLU83
ALEU85
AILE148

site_idAC2
Number of Residues3
Detailsbinding site for residue SO4 A 4002
ChainResidue
AARG127
ALYS154
ALYS171

site_idAC3
Number of Residues6
Detailsbinding site for residue SO4 A 4003
ChainResidue
AARG178
AGLN214
AGLY215
ALYS224
AHOH4102
AHOH4162

site_idAC4
Number of Residues3
Detailsbinding site for residue SO4 A 4004
ChainResidue
ASER267
AARG270
AARG274

site_idAC5
Number of Residues9
Detailsbinding site for residue 9WG B 4001
ChainResidue
BSER17
BILE23
BALA36
BLYS38
BMET80
BMET82
BGLU83
BLEU85
BILE148

site_idAC6
Number of Residues4
Detailsbinding site for residue SO4 B 4002
ChainResidue
BSER267
BARG270
BARG274
BHOH4138

site_idAC7
Number of Residues7
Detailsbinding site for residue SO4 B 4003
ChainResidue
BARG178
BGLN214
BGLY215
BLYS224
BHOH4110
BHOH4117
BHOH4129

site_idAC8
Number of Residues4
Detailsbinding site for residue SO4 B 4004
ChainResidue
BSER121
BARG157
BLYS263
BSO44006

site_idAC9
Number of Residues3
Detailsbinding site for residue SO4 B 4005
ChainResidue
BARG127
BLYS154
BLYS171

site_idAD1
Number of Residues7
Detailsbinding site for residue SO4 B 4006
ChainResidue
BARG157
BHIS162
BARG192
BLYS263
BSO44004
BHOH4144
CARG168

site_idAD2
Number of Residues5
Detailsbinding site for residue SO4 B 4007
ChainResidue
BTHR176
BALA177
BLYS224
BTYR225
BHOH4110

site_idAD3
Number of Residues9
Detailsbinding site for residue 9WG C 401
ChainResidue
CILE23
CALA36
CLYS38
CMET80
CMET82
CGLU83
CLEU85
CLEU135
CILE148

site_idAD4
Number of Residues7
Detailsbinding site for residue SO4 C 402
ChainResidue
CARG178
CGLN214
CGLY215
CLYS224
CHOH504
CHOH537
CHOH567

site_idAD5
Number of Residues5
Detailsbinding site for residue SO4 C 403
ChainResidue
AARG279
CSER267
CARG270
CARG274
CHOH534

site_idAD6
Number of Residues3
Detailsbinding site for residue SO4 C 404
ChainResidue
CARG127
CLYS154
CLYS171

site_idAD7
Number of Residues4
Detailsbinding site for residue SO4 C 405
ChainResidue
BILE15
BGLY16
BSER17
CARG13

site_idAD8
Number of Residues9
Detailsbinding site for residue 9WG D 401
ChainResidue
DILE15
DILE23
DALA36
DLYS38
DMET80
DMET82
DGLU83
DLEU85
DILE148

site_idAD9
Number of Residues6
Detailsbinding site for residue SO4 D 402
ChainResidue
DGLY215
DLYS224
DHOH505
DHOH555
DARG178
DGLN214

site_idAE1
Number of Residues5
Detailsbinding site for residue SO4 D 403
ChainResidue
BARG279
BHOH4163
DSER267
DARG270
DARG274

Functional Information from PROSITE/UniProt
site_idPS00107
Number of Residues24
DetailsPROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. IGSGSFGDIYlGtdiaagee..........VAIK
ChainResidueDetails
AILE15-LYS38

site_idPS00108
Number of Residues13
DetailsPROTEIN_KINASE_ST Serine/Threonine protein kinases active-site signature. FiHrDVKpdNFLM
ChainResidueDetails
APHE124-MET136

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsACT_SITE: Proton acceptor => ECO:0000255|PROSITE-ProRule:PRU00159, ECO:0000255|PROSITE-ProRule:PRU10027
ChainResidueDetails
AASP128
BASP128
CASP128
DASP128

site_idSWS_FT_FI2
Number of Residues8
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU00159
ChainResidueDetails
AILE15
ALYS38
BILE15
BLYS38
CILE15
CLYS38
DILE15
DLYS38

222415

PDB entries from 2024-07-10

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