5J79

The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, Compound 3 complex

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	11
Details	binding site for residue 6GE A 401

Chain	Residue
A	SER25
A	ASP164
A	HOH560
A	ALA45
A	LYS47
A	GLU66
A	LEU79
A	THR95
A	GLU96
A	MET98
A	LEU153

---

site_id	AC2
Number of Residues	4
Details	binding site for residue SO4 A 402

Chain	Residue
A	LYS110
A	PRO114
A	ARG225
A	HOH550

---

site_id	AC3
Number of Residues	5
Details	binding site for residue SO4 A 403

Chain	Residue
A	ARG109
A	LYS110
A	THR111
A	GLU112
A	HOH562

---

site_id	AC4
Number of Residues	11
Details	binding site for residue 6GE B 401

Chain	Residue
B	SER25
B	VAL32
B	ALA45
B	LYS47
B	GLU66
B	THR95
B	GLU96
B	MET98
B	LEU153
B	ASP164
B	HOH532

---

site_id	AC5
Number of Residues	7
Details	binding site for residue SO4 B 402

Chain	Residue
B	HIS136
B	SER282
B	PHE283
B	HOH501
B	HOH541
B	HOH560
B	HOH573

---

site_id	AC6
Number of Residues	7
Details	binding site for residue SO4 B 403

Chain	Residue
A	THR189
A	ILE190
A	HOH511
B	ASN234
B	LEU236
B	HOH504
B	HOH578

---

site_id	AC7
Number of Residues	4
Details	binding site for residue SO4 B 404

Chain	Residue
B	LYS110
B	PRO114
B	ARG225
B	HOH506

---

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	LEU142-LEU154

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	ACT_SITE: Proton acceptor => ECO:0000269|PubMed:9705938

Chain	Residue	Details
B	ASP146
A	ASP146

---

site_id	SWS_FT_FI2
Number of Residues	2
Details	BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU00159

Chain	Residue	Details
A	LEU24
B	LEU24

---

site_id	SWS_FT_FI3
Number of Residues	2
Details	BINDING:

Chain	Residue	Details
A	LYS47
B	LYS47

---

site_id	SWS_FT_FI4
Number of Residues	4
Details	MOD_RES: (Microbial infection) O-acetylthreonine; by Yersinia YopJ => ECO:0000269|PubMed:22520462

Chain	Residue	Details
A	THR149
A	THR189
B	THR149
B	THR189

---

site_id	SWS_FT_FI5
Number of Residues	2
Details	MOD_RES: Phosphoserine => ECO:0007744|PubMed:19369195

Chain	Residue	Details
A	SER168
B	SER168

---

site_id	SWS_FT_FI6
Number of Residues	6
Details	MOD_RES: Phosphoserine; alternate => ECO:0000269|PubMed:28545134

Chain	Residue	Details
A	SER174
A	SER178
A	SER181
B	SER174
B	SER178
B	SER181

---

site_id	SWS_FT_FI7
Number of Residues	2
Details	MOD_RES: Phosphoserine; by autocatalysis and LRRK2; alternate => ECO:0000269|PubMed:16824733, ECO:0000269|PubMed:27830463, ECO:0000269|PubMed:28545134

Chain	Residue	Details
A	SER176
B	SER176

---

site_id	SWS_FT_FI8
Number of Residues	2
Details	MOD_RES: Phosphoserine => ECO:0000269|PubMed:28545134

Chain	Residue	Details
B	SER180
A	SER180

---

site_id	SWS_FT_FI9
Number of Residues	2
Details	MOD_RES: (Microbial infection) O-acetylserine; by Yersinia YopJ => ECO:0000269|PubMed:22520462

Chain	Residue	Details
A	SER183
B	SER183

---

site_id	SWS_FT_FI10
Number of Residues	4
Details	CROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin) => ECO:0000269|PubMed:18079694

Chain	Residue	Details
A	LYS209
B	LYS209

---