6P5P

Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004672	molecular_function	protein kinase activity
A	0004674	molecular_function	protein serine/threonine kinase activity
A	0005524	molecular_function	ATP binding
A	0006468	biological_process	protein phosphorylation
B	0004672	molecular_function	protein kinase activity
B	0004674	molecular_function	protein serine/threonine kinase activity
B	0005524	molecular_function	ATP binding
B	0006468	biological_process	protein phosphorylation
C	0004672	molecular_function	protein kinase activity
C	0004674	molecular_function	protein serine/threonine kinase activity
C	0005524	molecular_function	ATP binding
C	0006468	biological_process	protein phosphorylation
D	0004672	molecular_function	protein kinase activity
D	0004674	molecular_function	protein serine/threonine 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	14
Details	binding site for residue O1V A 2500

Chain	Residue
A	ARG100
A	TYR171
A	MET172
A	LEU221
A	ALA231
A	ASP232
A	GLY101
A	VAL106
A	ALA119
A	LYS121
A	GLU140
A	VAL153
A	MET169
A	GLU170

---

site_id	AC2
Number of Residues	15
Details	binding site for residue O1V B 2500

Chain	Residue
B	ILE98
B	ARG100
B	GLY101
B	VAL106
B	ALA119
B	LYS121
B	GLU140
B	VAL153
B	MET169
B	GLU170
B	TYR171
B	MET172
B	LEU221
B	ALA231
B	ASP232

---

site_id	AC3
Number of Residues	15
Details	binding site for residue O1V C 2500

Chain	Residue
C	ILE98
C	ARG100
C	GLY101
C	VAL106
C	ALA119
C	LYS121
C	GLU140
C	VAL153
C	MET169
C	GLU170
C	TYR171
C	MET172
C	LEU221
C	ALA231
C	ASP232

---

site_id	AC4
Number of Residues	14
Details	binding site for residue O1V D 2500

Chain	Residue
D	ARG100
D	GLY101
D	VAL106
D	ALA119
D	LYS121
D	GLU140
D	VAL153
D	MET169
D	GLU170
D	TYR171
D	MET172
D	LEU221
D	ALA231
D	ASP232

---

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	ILE98-LYS121

---

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

Chain	Residue	Details
A	LEU210-LEU222

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	ACT_SITE: Proton acceptor => ECO:0000255|PROSITE-ProRule:PRU00159, ECO:0000255|PROSITE-ProRule:PRU10027

Chain	Residue	Details
A	ASP214
B	ASP214
C	ASP214
D	ASP214

---

site_id	SWS_FT_FI2
Number of Residues	8
Details	BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU00159

Chain	Residue	Details
A	ILE98
A	LYS121
B	ILE98
B	LYS121
C	ILE98
C	LYS121
D	ILE98
D	LYS121

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	MOD_RES: Phosphothreonine; by ROCK2 => ECO:0000250|UniProtKB:Q62868

Chain	Residue	Details
A	THR414
B	THR414
C	THR414
D	THR414

---