1ESQ

CRYSTAL STRUCTURE OF THIAZOLE KINASE MUTANT (C198S) WITH ATP AND THIAZOLE PHOSPHATE.

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000287	molecular_function	magnesium ion binding
A	0004417	molecular_function	hydroxyethylthiazole kinase activity
A	0005524	molecular_function	ATP binding
A	0009228	biological_process	thiamine biosynthetic process
A	0009229	biological_process	thiamine diphosphate biosynthetic process
A	0016301	molecular_function	kinase activity
A	0046872	molecular_function	metal ion binding
B	0000287	molecular_function	magnesium ion binding
B	0004417	molecular_function	hydroxyethylthiazole kinase activity
B	0005524	molecular_function	ATP binding
B	0009228	biological_process	thiamine biosynthetic process
B	0009229	biological_process	thiamine diphosphate biosynthetic process
B	0016301	molecular_function	kinase activity
B	0046872	molecular_function	metal ion binding
C	0000287	molecular_function	magnesium ion binding
C	0004417	molecular_function	hydroxyethylthiazole kinase activity
C	0005524	molecular_function	ATP binding
C	0009228	biological_process	thiamine biosynthetic process
C	0009229	biological_process	thiamine diphosphate biosynthetic process
C	0016301	molecular_function	kinase activity
C	0046872	molecular_function	metal ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MG A 340

Chain	Residue
A	ATP300
A	TZP320
A	HOH575

---

site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG B 345

Chain	Residue
B	GLU126
B	ATP305
B	TZP325
B	HOH497
B	HOH505

---

site_id	AC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE MG C 350

Chain	Residue
C	ATP310
C	TZP330
C	HOH480
C	ARG121

---

site_id	AC4
Number of Residues	1
Details	BINDING SITE FOR RESIDUE MG C 355

Chain	Residue
C	ATP310

---

site_id	AC5
Number of Residues	2
Details	BINDING SITE FOR RESIDUE MG B 360

Chain	Residue
B	ATP305
B	TZP325

---

site_id	AC6
Number of Residues	2
Details	BINDING SITE FOR RESIDUE MG A 365

Chain	Residue
A	ATP300
A	TZP320

---

site_id	AC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 B 370

Chain	Residue
A	ASN26
B	ASN26
B	HOH501
C	ASN26

---

site_id	AC8
Number of Residues	16
Details	BINDING SITE FOR RESIDUE ATP A 300

Chain	Residue
A	ARG121
A	ASN123
A	THR168
A	GLY169
A	GLU170
A	ASP172
A	HIS187
A	LYS188
A	LEU190
A	THR191
A	GLY197
A	TZP320
A	MG340
A	MG365
A	HOH567
A	HOH568

---

site_id	AC9
Number of Residues	16
Details	BINDING SITE FOR RESIDUE ATP B 305

Chain	Residue
B	ARG121
B	ASN123
B	THR168
B	GLY169
B	GLU170
B	ASP172
B	ASN185
B	HIS187
B	LYS188
B	LEU190
B	GLY197
B	TYR225
B	TZP325
B	MG345
B	MG360
B	HOH497

---

site_id	BC1
Number of Residues	19
Details	BINDING SITE FOR RESIDUE ATP C 310

Chain	Residue
C	ARG121
C	ASN123
C	THR168
C	GLY169
C	GLU170
C	ASP172
C	ASN185
C	GLY186
C	HIS187
C	LEU190
C	GLY197
C	LEU200
C	TYR225
C	TZP330
C	MG350
C	MG355
C	HOH441
C	HOH480
C	HOH565

---

site_id	BC2
Number of Residues	11
Details	BINDING SITE FOR RESIDUE TZP A 320

Chain	Residue
A	GLY67
A	THR194
A	GLY195
A	GLY197
A	SER198
A	ATP300
A	MG340
A	MG365
B	PRO43
B	VAL44
B	MET45

---

site_id	BC3
Number of Residues	13
Details	BINDING SITE FOR RESIDUE TZP B 325

Chain	Residue
B	GLY67
B	GLY195
B	ALA196
B	GLY197
B	SER198
B	ATP305
B	MG345
B	MG360
B	HOH497
B	HOH574
C	PRO43
C	VAL44
C	MET45

---

site_id	BC4
Number of Residues	11
Details	BINDING SITE FOR RESIDUE TZP C 330

Chain	Residue
C	GLY67
C	THR194
C	GLY195
C	GLY197
C	SER198
C	ATP310
C	MG350
C	HOH480
A	PRO43
A	VAL44
A	MET45

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	6
Details	BINDING: BINDING => ECO:0000255|HAMAP-Rule:MF_00228, ECO:0000269|PubMed:10891066

Chain	Residue	Details
A	MET45
A	GLY195
B	MET45
B	GLY195
C	MET45
C	GLY195

---

site_id	SWS_FT_FI2
Number of Residues	6
Details	BINDING:

Chain	Residue	Details
A	ARG121
A	THR168
B	ARG121
B	THR168
C	ARG121
C	THR168

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