6B2Q

Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis

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	13
Details	binding site for residue CJJ A 301

Chain	Residue
A	ILE19
A	ASN146
A	LEU148
A	THR158
A	ASP159
A	ALA20
A	VAL27
A	ALA40
A	LYS42
A	MET95
A	GLU96
A	VAL98
A	GLY100

---

site_id	AC2
Number of Residues	6
Details	binding site for residue 0BD A 302

Chain	Residue
A	HIS117
A	ASP120
A	ILE149
A	PRO151
A	THR152
A	GLY153

---

site_id	AC3
Number of Residues	15
Details	binding site for residue CJJ B 300

Chain	Residue
B	ILE19
B	ALA20
B	GLY22
B	VAL27
B	ALA40
B	LYS42
B	MET95
B	GLU96
B	VAL98
B	GLY100
B	PRO102
B	ASN146
B	LEU148
B	THR158
B	ASP159

---

site_id	AC4
Number of Residues	14
Details	binding site for residue CJJ C 300

Chain	Residue
C	ILE19
C	ALA20
C	VAL27
C	ALA40
C	LYS42
C	GLU96
C	VAL98
C	GLY100
C	PRO102
C	GLY145
C	ASN146
C	LEU148
C	THR158
C	ASP159

---

site_id	AC5
Number of Residues	13
Details	binding site for residue CJJ D 300

Chain	Residue
D	ILE19
D	ALA20
D	GLY22
D	ALA40
D	LYS42
D	MET95
D	GLU96
D	VAL98
D	GLY100
D	GLY145
D	ASN146
D	LEU148
D	THR158

---

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	LEU137-ILE149

---

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	ASP141
B	ASP141
C	ASP141
D	ASP141

---

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

Chain	Residue	Details
A	ILE19
A	LYS42
B	ILE19
B	LYS42
C	ILE19
C	LYS42
D	ILE19
D	LYS42

---

site_id	SWS_FT_FI3
Number of Residues	40
Details	MOD_RES: Phosphothreonine; by autocatalysis => ECO:0000269|PubMed:25586004

Chain	Residue	Details
A	THR8
A	THR252
B	THR8
B	THR21
B	THR64
B	THR65
B	THR90
B	THR125
B	THR152
B	THR158
B	TPO224
A	THR21
B	THR252
C	THR8
C	THR21
C	THR64
C	THR65
C	THR90
C	THR125
C	THR152
C	THR158
C	TPO224
A	THR64
C	THR252
D	THR8
D	THR21
D	THR64
D	THR65
D	THR90
D	THR125
D	THR152
D	THR158
D	TPO224
A	THR65
D	THR252
A	THR90
A	THR125
A	THR152
A	THR158
A	TPO224

---

site_id	SWS_FT_FI4
Number of Residues	24
Details	MOD_RES: Phosphoserine; by autocatalysis => ECO:0000269|PubMed:25586004

Chain	Residue	Details
A	SER10
B	SER105
B	SER198
B	SER263
C	SER10
C	SER46
C	SER75
C	SER105
C	SER198
C	SER263
D	SER10
A	SER46
D	SER46
D	SER75
D	SER105
D	SER198
D	SER263
A	SER75
A	SER105
A	SER198
A	SER263
B	SER10
B	SER46
B	SER75

---

site_id	SWS_FT_FI5
Number of Residues	12
Details	MOD_RES: Phosphothreonine; by autocatalysis => ECO:0000269|PubMed:25665034

Chain	Residue	Details
A	THR172
D	THR172
D	THR174
D	THR180
A	THR174
A	THR180
B	THR172
B	THR174
B	THR180
C	THR172
C	THR174
C	THR180

---