1EE1

CRYSTAL STRUCTURE OF NH3-DEPENDENT NAD+ SYNTHETASE FROM BACILLUS SUBTILIS COMPLEXED WITH ONE MOLECULE ATP, TWO MOLECULES DEAMIDO-NAD+ AND ONE MG2+ ION

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000166	molecular_function	nucleotide binding
A	0003952	molecular_function	NAD+ synthase (glutamine-hydrolyzing) activity
A	0004359	molecular_function	glutaminase activity
A	0005524	molecular_function	ATP binding
A	0005737	cellular_component	cytoplasm
A	0008795	molecular_function	NAD+ synthase activity
A	0009435	biological_process	NAD+ biosynthetic process
A	0016874	molecular_function	ligase activity
A	0016879	molecular_function	ligase activity, forming carbon-nitrogen bonds
A	0030435	biological_process	sporulation resulting in formation of a cellular spore
A	0046872	molecular_function	metal ion binding
B	0000166	molecular_function	nucleotide binding
B	0003952	molecular_function	NAD+ synthase (glutamine-hydrolyzing) activity
B	0004359	molecular_function	glutaminase activity
B	0005524	molecular_function	ATP binding
B	0005737	cellular_component	cytoplasm
B	0008795	molecular_function	NAD+ synthase activity
B	0009435	biological_process	NAD+ biosynthetic process
B	0016874	molecular_function	ligase activity
B	0016879	molecular_function	ligase activity, forming carbon-nitrogen bonds
B	0030435	biological_process	sporulation resulting in formation of a cellular spore
B	0046872	molecular_function	metal ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE MG A 5500

Chain	Residue
A	THR208
A	HOH2381
A	HOH2382
A	ATP5000

---

site_id	AC2
Number of Residues	27
Details	BINDING SITE FOR RESIDUE DND A 4000

Chain	Residue
A	THR169
A	LYS170
A	ASP173
A	ALA209
A	LEU211
A	GLU223
A	HIS257
A	LYS258
A	HOH2101
A	HOH2158
A	HOH2206
A	HOH2213
A	HOH2223
A	HOH2238
A	HOH2284
A	ATP5000
B	TYR32
B	THR36
B	TYR144
B	LEU153
B	ASP177
B	HOH2071
A	PHE129
A	ASN133
A	ARG137
A	PHE167
A	PHE168

---

site_id	AC3
Number of Residues	22
Details	BINDING SITE FOR RESIDUE DND B 3000

Chain	Residue
A	TYR32
A	THR36
A	TYR144
A	LEU153
A	ASP177
A	HOH2027
B	PHE129
B	ASN133
B	ARG137
B	PHE167
B	PHE168
B	THR169
B	LYS170
B	ASP173
B	HIS257
B	LYS258
B	HOH2127
B	HOH2228
B	HOH2270
B	HOH2304
B	HOH2372
B	HOH2377

---

site_id	AC4
Number of Residues	28
Details	BINDING SITE FOR RESIDUE ATP A 5000

Chain	Residue
A	LEU43
A	GLY44
A	ILE45
A	SER46
A	GLY48
A	ASP50
A	SER51
A	ARG78
A	LEU79
A	GLN84
A	ARG139
A	THR157
A	ASP173
A	LYS186
A	PRO207
A	THR208
A	HOH2012
A	HOH2019
A	HOH2023
A	HOH2062
A	HOH2080
A	HOH2238
A	HOH2284
A	HOH2326
A	HOH2381
A	HOH2382
A	DND4000
A	MG5500

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PDB","id":"1EE1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1IFX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1KQP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NSY","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	16
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_00193","evidenceCode":"ECO:0000255"},{"source":"PDB","id":"1EE1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1FYD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1IH8","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1KQP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1NSY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NSY","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_00193","evidenceCode":"ECO:0000255"},{"source":"PDB","id":"1KQP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1NSY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NSY","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	3
Details	Binding site: {"evidences":[{"source":"PDB","id":"1EE1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1FYD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1IH8","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1KQP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1NSY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NSY","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	6
Details	Binding site: {"description":"in other chain","evidences":[{"source":"HAMAP-Rule","id":"MF_00193","evidenceCode":"ECO:0000255"},{"source":"PDB","id":"1EE1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1IFX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1KQP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NSY","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_00193","evidenceCode":"ECO:0000255"},{"source":"PDB","id":"1EE1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1KQP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1NSY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NSY","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_00193","evidenceCode":"ECO:0000255"},{"source":"PDB","id":"1EE1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1IFX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1KQP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NSY","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI8
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_00193","evidenceCode":"ECO:0000255"},{"source":"PDB","id":"1EE1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1FYD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1IH8","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1NSY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NSY","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI9
Number of Residues	1
Details	Binding site: {"description":"in other chain","evidences":[{"source":"PDB","id":"1EE1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1KQP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NSY","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	2
Details	M-CSA 200

Chain	Residue	Details
A	ASP50	metal ligand
A	GLU162	metal ligand

---

site_id	MCSA2
Number of Residues	2
Details	M-CSA 200

Chain	Residue	Details
B	ASP50	metal ligand
B	GLU162	metal ligand

---