4FOG

Crystal Structure of Mtb ThyA in Complex with 5-Fluoro-dUMP and 5-methyltetrahydrofolic acid

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004799	molecular_function	thymidylate synthase activity
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0006231	biological_process	dTMP biosynthetic process
A	0006235	biological_process	dTTP biosynthetic process
A	0008168	molecular_function	methyltransferase activity
A	0009165	biological_process	nucleotide biosynthetic process
A	0016741	molecular_function	transferase activity, transferring one-carbon groups
A	0032259	biological_process	methylation
A	0046079	biological_process	dUMP catabolic process
A	0046677	biological_process	response to antibiotic
B	0004799	molecular_function	thymidylate synthase activity
B	0005737	cellular_component	cytoplasm
B	0005829	cellular_component	cytosol
B	0006231	biological_process	dTMP biosynthetic process
B	0006235	biological_process	dTTP biosynthetic process
B	0008168	molecular_function	methyltransferase activity
B	0009165	biological_process	nucleotide biosynthetic process
B	0016741	molecular_function	transferase activity, transferring one-carbon groups
B	0032259	biological_process	methylation
B	0046079	biological_process	dUMP catabolic process
B	0046677	biological_process	response to antibiotic
C	0004799	molecular_function	thymidylate synthase activity
C	0005737	cellular_component	cytoplasm
C	0005829	cellular_component	cytosol
C	0006231	biological_process	dTMP biosynthetic process
C	0006235	biological_process	dTTP biosynthetic process
C	0008168	molecular_function	methyltransferase activity
C	0009165	biological_process	nucleotide biosynthetic process
C	0016741	molecular_function	transferase activity, transferring one-carbon groups
C	0032259	biological_process	methylation
C	0046079	biological_process	dUMP catabolic process
C	0046677	biological_process	response to antibiotic
D	0004799	molecular_function	thymidylate synthase activity
D	0005737	cellular_component	cytoplasm
D	0005829	cellular_component	cytosol
D	0006231	biological_process	dTMP biosynthetic process
D	0006235	biological_process	dTTP biosynthetic process
D	0008168	molecular_function	methyltransferase activity
D	0009165	biological_process	nucleotide biosynthetic process
D	0016741	molecular_function	transferase activity, transferring one-carbon groups
D	0032259	biological_process	methylation
D	0046079	biological_process	dUMP catabolic process
D	0046677	biological_process	response to antibiotic

Functional Information from PDB Data

site_id	AC1
Number of Residues	14
Details	BINDING SITE FOR RESIDUE UFP A 301

Chain	Residue
A	TYR94
A	TYR209
A	C2F302
A	HOH420
D	ARG126
D	ARG127
A	CYS146
A	HIS147
A	GLN165
A	ARG166
A	SER167
A	ASP169
A	ASN177
A	HIS207

---

site_id	AC2
Number of Residues	10
Details	BINDING SITE FOR RESIDUE C2F A 302

Chain	Residue
A	HIS51
A	SER54
A	ILE79
A	TRP83
A	LEU143
A	ASP169
A	GLY173
A	PHE176
A	TYR209
A	UFP301

---

site_id	AC3
Number of Residues	15
Details	BINDING SITE FOR RESIDUE UFP B 301

Chain	Residue
B	TYR94
B	CYS146
B	HIS147
B	GLN165
B	ARG166
B	SER167
B	ALA168
B	ASP169
B	GLY173
B	ASN177
B	HIS207
B	TYR209
B	HOH439
B	HOH440
C	ARG126

---

site_id	AC4
Number of Residues	15
Details	BINDING SITE FOR RESIDUE UFP C 301

Chain	Residue
B	ARG126
B	ARG127
C	ARG21
C	TYR94
C	CYS146
C	HIS147
C	GLN165
C	ARG166
C	SER167
C	ASP169
C	ASN177
C	HIS207
C	TYR209
C	C2F302
C	HOH416

---

site_id	AC5
Number of Residues	14
Details	BINDING SITE FOR RESIDUE C2F C 302

Chain	Residue
C	HIS51
C	SER54
C	ILE79
C	TRP83
C	LEU143
C	ASP169
C	GLY173
C	PHE176
C	VAL261
C	ALA262
C	UFP301
C	HOH452
C	HOH456
C	HOH459

---

site_id	AC6
Number of Residues	17
Details	BINDING SITE FOR RESIDUE UFP D 301

Chain	Residue
A	ARG126
A	ARG127
A	HOH440
D	ARG21
D	TYR94
D	CYS146
D	HIS147
D	GLN165
D	ARG166
D	SER167
D	ALA168
D	ASP169
D	ASN177
D	HIS207
D	TYR209
D	C2F302
D	HOH484

---

site_id	AC7
Number of Residues	14
Details	BINDING SITE FOR RESIDUE C2F D 302

Chain	Residue
D	ILE79
D	TRP80
D	TRP83
D	LEU143
D	ASP169
D	LEU172
D	GLY173
D	ILE257
D	ALA262
D	UFP301
D	HOH425
D	HOH467
D	HOH477
D	HOH484

---

Functional Information from PROSITE/UniProt

site_id	PS00091
Number of Residues	29
Details	THYMIDYLATE_SYNTHASE Thymidylate synthase active site. RriIvsaWNvgeierma.....LpPCHaffQFyV

Chain	Residue	Details
A	ARG126-VAL154

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	ACT_SITE: Nucleophile => ECO:0000255|HAMAP-Rule:MF_00008

Chain	Residue	Details
A	PHE149
B	PHE149
C	PHE149
D	PHE149

---

site_id	SWS_FT_FI2
Number of Residues	16
Details	BINDING: in other chain => ECO:0000269|Ref.8, ECO:0007744|PDB:3QJ7, ECO:0007744|PDB:4FOX, ECO:0007744|PDB:4FQS

Chain	Residue	Details
C	THR24
C	ASP169
C	SER180
C	ASP210
D	THR24
D	ASP169
D	SER180
D	ASP210
A	THR24
A	ASP169
A	SER180
A	ASP210
B	THR24
B	ASP169
B	SER180
B	ASP210

---

site_id	SWS_FT_FI3
Number of Residues	12
Details	BINDING: BINDING => ECO:0000269|Ref.8, ECO:0007744|PDB:4FOG

Chain	Residue	Details
B	LEU172
B	ALA262
C	SER54
C	LEU172
C	ALA262
D	SER54
D	LEU172
D	ALA262
A	SER54
A	LEU172
A	ALA262
B	SER54

---

site_id	SWS_FT_FI4
Number of Residues	4
Details	BINDING: BINDING => ECO:0000269|Ref.8, ECO:0007744|PDB:3QJ7, ECO:0007744|PDB:4FOX, ECO:0007744|PDB:4FQS

Chain	Residue	Details
A	ILE129
B	ILE129
C	ILE129
D	ILE129

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