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

Chain	GOid	namespace	contents
A	0004672	molecular_function	protein kinase activity
A	0005524	molecular_function	ATP binding
A	0006468	biological_process	protein phosphorylation
B	0004672	molecular_function	protein kinase activity
B	0005524	molecular_function	ATP binding
B	0006468	biological_process	protein phosphorylation
C	0004672	molecular_function	protein kinase activity
C	0005524	molecular_function	ATP binding
C	0006468	biological_process	protein phosphorylation
D	0004672	molecular_function	protein kinase activity
D	0005524	molecular_function	ATP binding
D	0006468	biological_process	protein phosphorylation

Functional Information from PDB Data

site_id	AC1
Number of Residues	9
Details	binding site for residue 9WG A 4001

Chain	Residue
A	SER17
A	ILE23
A	ALA36
A	LYS38
A	MET80
A	MET82
A	GLU83
A	LEU85
A	ILE148

---

site_id	AC2
Number of Residues	3
Details	binding site for residue SO4 A 4002

Chain	Residue
A	ARG127
A	LYS154
A	LYS171

---

site_id	AC3
Number of Residues	6
Details	binding site for residue SO4 A 4003

Chain	Residue
A	ARG178
A	GLN214
A	GLY215
A	LYS224
A	HOH4102
A	HOH4162

---

site_id	AC4
Number of Residues	3
Details	binding site for residue SO4 A 4004

Chain	Residue
A	SER267
A	ARG270
A	ARG274

---

site_id	AC5
Number of Residues	9
Details	binding site for residue 9WG B 4001

Chain	Residue
B	SER17
B	ILE23
B	ALA36
B	LYS38
B	MET80
B	MET82
B	GLU83
B	LEU85
B	ILE148

---

site_id	AC6
Number of Residues	4
Details	binding site for residue SO4 B 4002

Chain	Residue
B	SER267
B	ARG270
B	ARG274
B	HOH4138

---

site_id	AC7
Number of Residues	7
Details	binding site for residue SO4 B 4003

Chain	Residue
B	ARG178
B	GLN214
B	GLY215
B	LYS224
B	HOH4110
B	HOH4117
B	HOH4129

---

site_id	AC8
Number of Residues	4
Details	binding site for residue SO4 B 4004

Chain	Residue
B	SER121
B	ARG157
B	LYS263
B	SO44006

---

site_id	AC9
Number of Residues	3
Details	binding site for residue SO4 B 4005

Chain	Residue
B	ARG127
B	LYS154
B	LYS171

---

site_id	AD1
Number of Residues	7
Details	binding site for residue SO4 B 4006

Chain	Residue
B	ARG157
B	HIS162
B	ARG192
B	LYS263
B	SO44004
B	HOH4144
C	ARG168

---

site_id	AD2
Number of Residues	5
Details	binding site for residue SO4 B 4007

Chain	Residue
B	THR176
B	ALA177
B	LYS224
B	TYR225
B	HOH4110

---

site_id	AD3
Number of Residues	9
Details	binding site for residue 9WG C 401

Chain	Residue
C	ILE23
C	ALA36
C	LYS38
C	MET80
C	MET82
C	GLU83
C	LEU85
C	LEU135
C	ILE148

---

site_id	AD4
Number of Residues	7
Details	binding site for residue SO4 C 402

Chain	Residue
C	ARG178
C	GLN214
C	GLY215
C	LYS224
C	HOH504
C	HOH537
C	HOH567

---

site_id	AD5
Number of Residues	5
Details	binding site for residue SO4 C 403

Chain	Residue
A	ARG279
C	SER267
C	ARG270
C	ARG274
C	HOH534

---

site_id	AD6
Number of Residues	3
Details	binding site for residue SO4 C 404

Chain	Residue
C	ARG127
C	LYS154
C	LYS171

---

site_id	AD7
Number of Residues	4
Details	binding site for residue SO4 C 405

Chain	Residue
B	ILE15
B	GLY16
B	SER17
C	ARG13

---

site_id	AD8
Number of Residues	9
Details	binding site for residue 9WG D 401

Chain	Residue
D	ILE15
D	ILE23
D	ALA36
D	LYS38
D	MET80
D	MET82
D	GLU83
D	LEU85
D	ILE148

---

site_id	AD9
Number of Residues	6
Details	binding site for residue SO4 D 402

Chain	Residue
D	GLY215
D	LYS224
D	HOH505
D	HOH555
D	ARG178
D	GLN214

---

site_id	AE1
Number of Residues	5
Details	binding site for residue SO4 D 403

Chain	Residue
B	ARG279
B	HOH4163
D	SER267
D	ARG270
D	ARG274

---

Functional Information from PROSITE/UniProt

site_id	PS00107
Number of Residues	24
Details	PROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. IGSGSFGDIYlGtdiaagee..........VAIK

Chain	Residue	Details
A	ILE15-LYS38

---

site_id	PS00108
Number of Residues	13
Details	PROTEIN_KINASE_ST Serine/Threonine protein kinases active-site signature. FiHrDVKpdNFLM

Chain	Residue	Details
A	PHE124-MET136

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	536
Details	Domain: {"description":"Protein kinase","evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"},{"source":"PROSITE-ProRule","id":"PRU10027","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	36
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---