Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

5IOQ

Flavin-dependent thymidylate synthase in complex with FAD and deoxyuridine

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004799	molecular_function	thymidylate synthase activity
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	0016740	molecular_function	transferase activity
A	0032259	biological_process	methylation
A	0050660	molecular_function	flavin adenine dinucleotide binding
A	0050797	molecular_function	thymidylate synthase (FAD) activity
A	0070402	molecular_function	NADPH binding
B	0004799	molecular_function	thymidylate synthase activity
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	0016740	molecular_function	transferase activity
B	0032259	biological_process	methylation
B	0050660	molecular_function	flavin adenine dinucleotide binding
B	0050797	molecular_function	thymidylate synthase (FAD) activity
B	0070402	molecular_function	NADPH binding
C	0004799	molecular_function	thymidylate synthase activity
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	0016740	molecular_function	transferase activity
C	0032259	biological_process	methylation
C	0050660	molecular_function	flavin adenine dinucleotide binding
C	0050797	molecular_function	thymidylate synthase (FAD) activity
C	0070402	molecular_function	NADPH binding
D	0004799	molecular_function	thymidylate synthase activity
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	0016740	molecular_function	transferase activity
D	0032259	biological_process	methylation
D	0050660	molecular_function	flavin adenine dinucleotide binding
D	0050797	molecular_function	thymidylate synthase (FAD) activity
D	0070402	molecular_function	NADPH binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	24
Details	binding site for residue FAD A 301

Chain	Residue
A	ARG78
A	HOH420
A	HOH427
B	SER83
B	ASN85
B	GLU86
B	SER88
B	DUR303
B	HOH430
C	THR55
C	GLU58
A	HIS79
C	ILE81
C	ASN163
C	ARG165
C	FAD301
C	PGE303
A	ARG80
A	ILE81
A	ASN169
A	LEU173
A	ARG174
A	HIS178
A	HOH411

site_id	AC2
Number of Residues	3
Details	binding site for residue PGE A 302

Chain	Residue
A	GLY89
A	ARG147
A	THR156

site_id	AC3
Number of Residues	4
Details	binding site for residue PGE A 303

Chain	Residue
A	ASN85
B	FAD301
D	HIS53
D	THR55

site_id	AC4
Number of Residues	8
Details	binding site for residue PGE A 304

Chain	Residue
A	HIS43
A	GLU46
A	LYS50
D	LEU215
D	LYS216
D	GLU217
D	VAL218
D	GLN219

site_id	AC5
Number of Residues	8
Details	binding site for residue PGE A 305

Chain	Residue
A	LEU48
A	GLY52
A	HIS53
A	PRO56
A	HOH413
C	LEU173
C	FAD301
D	ASN85

site_id	AC6
Number of Residues	10
Details	binding site for residue PGE A 306

Chain	Residue
A	ARG74
A	LEU152
A	GLN180
B	GLU86
B	LEU87
B	GLY89
B	ARG90
B	GLU144
B	ARG147
B	THR156

site_id	AC7
Number of Residues	26
Details	binding site for residue FAD B 301

Chain	Residue
A	ASN85
A	GLU86
A	SER88
A	PGE303
A	HOH401
A	HOH419
B	ARG78
B	HIS79
B	ARG80
B	ILE81
B	ASN169
B	LEU173
B	ARG174
B	HIS178
B	DUR302
B	HOH406
B	HOH409
B	HOH419
B	HOH420
B	HOH429
D	THR55
D	GLU58
D	ILE81
D	ASN163
D	ARG165
D	FAD301

site_id	AC8
Number of Residues	11
Details	binding site for residue DUR B 302

Chain	Residue
A	GLU86
A	LEU87
A	SER88
A	GLY89
A	ARG90
B	ARG74
B	GLN75
B	ARG78
B	ARG174
B	FAD301
B	HOH404

site_id	AC9
Number of Residues	10
Details	binding site for residue DUR B 303

Chain	Residue
B	LEU87
B	SER88
B	GLY89
B	ARG90
B	HOH408
A	GLN75
A	ARG78
A	ARG174
A	FAD301
B	GLU86

site_id	AD1
Number of Residues	6
Details	binding site for residue PGE B 304

Chain	Residue
B	HIS43
B	GLU46
B	LYS50
C	LEU215
C	LYS216
C	GLN219

site_id	AD2
Number of Residues	6
Details	binding site for residue PGE B 305

Chain	Residue
B	GLY52
B	HIS53
B	THR55
B	HOH434
C	ASN85
D	FAD301

site_id	AD3
Number of Residues	23
Details	binding site for residue FAD C 301

Chain	Residue
A	THR55
A	GLU58
A	ILE81
A	ASN163
A	ARG165
A	FAD301
A	PGE305
C	ARG78
C	HIS79
C	ARG80
C	ILE81
C	ASN169
C	LEU173
C	ARG174
C	HIS178
C	DUR302
C	HOH428
C	HOH437
C	HOH444
C	HOH446
D	ASN85
D	GLU86
D	SER88

site_id	AD4
Number of Residues	11
Details	binding site for residue DUR C 302

Chain	Residue
C	ARG74
C	GLN75
C	ARG78
C	ARG174
C	FAD301
C	HOH409
D	GLU86
D	LEU87
D	SER88
D	GLY89
D	ARG90

site_id	AD5
Number of Residues	6
Details	binding site for residue PGE C 303

Chain	Residue
A	FAD301
C	GLY52
C	HIS53
C	GLU54
C	ARG165
C	HOH425

site_id	AD6
Number of Residues	12
Details	binding site for residue PGE C 304

Chain	Residue
C	GLU86
C	LEU87
C	GLY89
C	ARG90
C	GLU144
C	ARG147
C	THR156
C	HOH403
D	ARG74
D	LEU152
D	GLN180
D	DUR302

site_id	AD7
Number of Residues	10
Details	binding site for residue PGE C 305

Chain	Residue
C	ARG74
C	LEU152
C	GLN180
C	HOH413
D	GLU86
D	LEU87
D	GLY89
D	GLU144
D	ARG147
D	THR156

site_id	AD8
Number of Residues	25
Details	binding site for residue FAD D 301

Chain	Residue
B	THR55
B	GLU58
B	ILE81
B	ASN163
B	ARG165
B	FAD301
B	PGE305
B	HOH423
C	ASN85
C	GLU86
C	SER88
C	HOH405
D	ARG78
D	HIS79
D	ARG80
D	ILE81
D	ASN169
D	LEU173
D	ARG174
D	HIS178
D	DUR302
D	HOH411
D	HOH418
D	HOH422
D	HOH434

site_id	AD9
Number of Residues	12
Details	binding site for residue DUR D 302

Chain	Residue
C	GLU86
C	LEU87
C	SER88
C	GLY89
C	ARG90
C	PGE304
D	ARG74
D	GLN75
D	ARG78
D	ARG174
D	FAD301
D	HOH407

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	40
Details	Motif: {"description":"ThyX motif","evidences":[{"source":"HAMAP-Rule","id":"MF_01408","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	4
Details	Active site: {"description":"Involved in ionization of N3 of dUMP, leading to its activation","evidences":[{"source":"PubMed","id":"27214228","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"12791256","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19370033","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"22477781","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23019356","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"24563811","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27214228","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"34315871","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1O26","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3G4A","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3N0B","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4GTD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4KAS","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"7NDW","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI4
Number of Residues	16
Details	Binding site: {"evidences":[{"source":"PubMed","id":"12791256","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19370033","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"22477781","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23019356","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"24563811","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27214228","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1O26","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3G4A","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3N0B","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4GT9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4KAS","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI5
Number of Residues	28
Details	Binding site: {"evidences":[{"source":"PubMed","id":"12211025","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12791256","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19370033","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"22477781","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23019356","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"24563811","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27214228","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"34315871","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1KQ4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1O26","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3G4A","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3N0B","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4GTD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4KAS","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"7NDW","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI6
Number of Residues	20
Details	Binding site: {"description":"in other chain","evidences":[{"source":"PubMed","id":"12791256","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19370033","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"22477781","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23019356","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"24563811","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27214228","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1O26","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3G4A","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3N0B","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4GT9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4KAS","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)