1NQW

Crystal Structure of Lumazine Synthase from Aquifex aeolicus in Complex with Inhibitor: 5-(6-D-ribitylamino-2,4(1H,3H)pyrimidinedione-5-yl)-1-pentyl-phosphonic acid

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000906	molecular_function	6,7-dimethyl-8-ribityllumazine synthase activity
A	0005829	cellular_component	cytosol
A	0009231	biological_process	riboflavin biosynthetic process
A	0009349	cellular_component	riboflavin synthase complex
A	0016740	molecular_function	transferase activity
B	0000906	molecular_function	6,7-dimethyl-8-ribityllumazine synthase activity
B	0005829	cellular_component	cytosol
B	0009231	biological_process	riboflavin biosynthetic process
B	0009349	cellular_component	riboflavin synthase complex
B	0016740	molecular_function	transferase activity
C	0000906	molecular_function	6,7-dimethyl-8-ribityllumazine synthase activity
C	0005829	cellular_component	cytosol
C	0009231	biological_process	riboflavin biosynthetic process
C	0009349	cellular_component	riboflavin synthase complex
C	0016740	molecular_function	transferase activity
D	0000906	molecular_function	6,7-dimethyl-8-ribityllumazine synthase activity
D	0005829	cellular_component	cytosol
D	0009231	biological_process	riboflavin biosynthetic process
D	0009349	cellular_component	riboflavin synthase complex
D	0016740	molecular_function	transferase activity
E	0000906	molecular_function	6,7-dimethyl-8-ribityllumazine synthase activity
E	0005829	cellular_component	cytosol
E	0009231	biological_process	riboflavin biosynthetic process
E	0009349	cellular_component	riboflavin synthase complex
E	0016740	molecular_function	transferase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	24
Details	BINDING SITE FOR RESIDUE 5YL A 1201

Chain	Residue
A	PHE22
A	GLY84
A	ALA85
A	THR86
A	HOH1301
A	HOH1303
A	HOH1339
A	HOH1341
A	HOH1349
A	HOH1358
A	HOH1376
A	ASN23
B	THR112
B	PHE113
B	ARG127
B	LYS135
B	GLU138
A	GLY55
A	SER56
A	TRP57
A	GLU58
A	VAL80
A	LEU81
A	ILE82

---

site_id	AC2
Number of Residues	25
Details	BINDING SITE FOR RESIDUE 5YL B 2201

Chain	Residue
B	PHE22
B	ASN23
B	GLY55
B	SER56
B	TRP57
B	GLU58
B	VAL80
B	LEU81
B	ILE82
B	GLY84
B	ALA85
B	THR86
B	HOH2301
B	HOH2303
B	HOH2319
B	HOH2339
B	HOH2349
B	HOH2358
B	HOH2376
C	THR112
C	PHE113
C	ARG127
C	LYS135
C	GLU138
C	HOH2341

---

site_id	AC3
Number of Residues	24
Details	BINDING SITE FOR RESIDUE 5YL C 3201

Chain	Residue
C	PHE22
C	ASN23
C	GLY55
C	SER56
C	TRP57
C	GLU58
C	VAL80
C	LEU81
C	ILE82
C	GLY84
C	ALA85
C	THR86
C	HOH3301
C	HOH3303
C	HOH3339
C	HOH3341
C	HOH3349
C	HOH3358
C	HOH3376
D	THR112
D	PHE113
D	ARG127
D	LYS135
D	GLU138

---

site_id	AC4
Number of Residues	25
Details	BINDING SITE FOR RESIDUE 5YL D 4201

Chain	Residue
D	PHE22
D	ASN23
D	GLY55
D	SER56
D	TRP57
D	GLU58
D	VAL80
D	LEU81
D	ILE82
D	GLY84
D	ALA85
D	THR86
D	HOH4301
D	HOH4303
D	HOH4319
D	HOH4339
D	HOH4349
D	HOH4358
D	HOH4376
E	THR112
E	PHE113
E	ARG127
E	LYS135
E	GLU138
E	HOH4341

---

site_id	AC5
Number of Residues	25
Details	BINDING SITE FOR RESIDUE 5YL E 5201

Chain	Residue
A	PHE113
A	ARG127
A	LYS135
A	GLU138
A	HOH5319
E	PHE22
E	ASN23
E	GLY55
E	SER56
E	TRP57
E	GLU58
E	VAL80
E	LEU81
E	ILE82
E	GLY84
E	ALA85
E	THR86
E	HOH5301
E	HOH5303
E	HOH5339
E	HOH5341
E	HOH5349
E	HOH5358
E	HOH5376
A	THR112

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	5
Details	ACT_SITE: Proton donor => ECO:0000255

Chain	Residue	Details
A	HIS88
B	HIS88
C	HIS88
D	HIS88
E	HIS88

---

site_id	SWS_FT_FI2
Number of Residues	25
Details	BINDING:

Chain	Residue	Details
A	PHE22
B	LYS135
C	PHE22
C	SER56
C	VAL80
C	PHE113
C	LYS135
D	PHE22
D	SER56
D	VAL80
D	PHE113
A	SER56
D	LYS135
E	PHE22
E	SER56
E	VAL80
E	PHE113
E	LYS135
A	VAL80
A	PHE113
A	LYS135
B	PHE22
B	SER56
B	VAL80
B	PHE113

---

site_id	SWS_FT_FI3
Number of Residues	10
Details	BINDING: BINDING => ECO:0000305

Chain	Residue	Details
A	ALA85
E	ARG127
A	ARG127
B	ALA85
B	ARG127
C	ALA85
C	ARG127
D	ALA85
D	ARG127
E	ALA85

---

Catalytic Information from CSA

site_id	CSA1
Number of Residues	1
Details	Annotated By Reference To The Literature 1rvv

Chain	Residue	Details
A	HIS88

---

site_id	CSA2
Number of Residues	1
Details	Annotated By Reference To The Literature 1rvv

Chain	Residue	Details
B	HIS88

---

site_id	CSA3
Number of Residues	1
Details	Annotated By Reference To The Literature 1rvv

Chain	Residue	Details
C	HIS88

---

site_id	CSA4
Number of Residues	1
Details	Annotated By Reference To The Literature 1rvv

Chain	Residue	Details
D	HIS88

---

site_id	CSA5
Number of Residues	1
Details	Annotated By Reference To The Literature 1rvv

Chain	Residue	Details
E	HIS88

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