6BBL

Crystal structure of the a-96Gln MoFe protein variant in the presence of the substrate acetylene

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000166	molecular_function	nucleotide binding
A	0005524	molecular_function	ATP binding
A	0009399	biological_process	nitrogen fixation
A	0016163	molecular_function	nitrogenase activity
A	0016491	molecular_function	oxidoreductase activity
A	0016612	cellular_component	molybdenum-iron nitrogenase complex
A	0046872	molecular_function	metal ion binding
A	0051536	molecular_function	iron-sulfur cluster binding
B	0000166	molecular_function	nucleotide binding
B	0005524	molecular_function	ATP binding
B	0009399	biological_process	nitrogen fixation
B	0016163	molecular_function	nitrogenase activity
B	0016491	molecular_function	oxidoreductase activity
B	0016612	cellular_component	molybdenum-iron nitrogenase complex
B	0046872	molecular_function	metal ion binding
B	0051536	molecular_function	iron-sulfur cluster binding
C	0000166	molecular_function	nucleotide binding
C	0005524	molecular_function	ATP binding
C	0009399	biological_process	nitrogen fixation
C	0016163	molecular_function	nitrogenase activity
C	0016491	molecular_function	oxidoreductase activity
C	0016612	cellular_component	molybdenum-iron nitrogenase complex
C	0046872	molecular_function	metal ion binding
C	0051536	molecular_function	iron-sulfur cluster binding
D	0000166	molecular_function	nucleotide binding
D	0005524	molecular_function	ATP binding
D	0009399	biological_process	nitrogen fixation
D	0016163	molecular_function	nitrogenase activity
D	0016491	molecular_function	oxidoreductase activity
D	0016612	cellular_component	molybdenum-iron nitrogenase complex
D	0046872	molecular_function	metal ion binding
D	0051536	molecular_function	iron-sulfur cluster binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	5
Details	binding site for residue C2H A 501

Chain	Residue
A	ALA65
A	VAL70
A	GLN96
A	HCA503
A	ICS504

---

site_id	AC2
Number of Residues	2
Details	binding site for residue IMD A 502

Chain	Residue
A	TRP294
A	HOH706

---

site_id	AC3
Number of Residues	18
Details	binding site for residue HCA A 503

Chain	Residue
A	GLN191
A	GLY424
A	ILE425
A	HIS442
A	C2H501
A	ICS504
A	HOH641
A	HOH659
A	HOH688
A	HOH716
A	HOH720
A	HOH811
A	HOH849
A	HOH868
B	HOH720
B	HOH853
A	ALA65
A	GLN96

---

site_id	AC4
Number of Residues	11
Details	binding site for residue ICS A 504

Chain	Residue
A	HIS195
A	TYR229
A	CYS275
A	GLY356
A	GLY357
A	LEU358
A	ARG359
A	PHE381
A	HIS442
A	C2H501
A	HCA503

---

site_id	AC5
Number of Residues	13
Details	binding site for residue 1CL A 505

Chain	Residue
A	CYS62
A	TYR64
A	GLY87
A	CYS88
A	TYR91
A	CYS154
A	GLY185
B	CYS70
B	SER92
B	CYS95
B	TYR98
B	CYS153
B	SER188

---

site_id	AC6
Number of Residues	6
Details	binding site for residue FE B 601

Chain	Residue
B	ASP353
B	ASP357
B	HOH747
D	ARG108
D	GLU109
D	HOH1027

---

site_id	AC7
Number of Residues	1
Details	binding site for residue MG B 602

Chain	Residue
B	HOH872

---

site_id	AC8
Number of Residues	6
Details	binding site for residue FE B 603

Chain	Residue
B	ARG108
B	GLU109
B	HOH970
D	ASP353
D	ASP357
D	HOH789

---

site_id	AC9
Number of Residues	6
Details	binding site for residue C2H C 501

Chain	Residue
C	ALA65
C	GLY69
C	VAL70
C	GLN96
C	HCA502
C	ICS503

---

site_id	AD1
Number of Residues	18
Details	binding site for residue HCA C 502

Chain	Residue
C	ALA65
C	GLN96
C	GLN191
C	GLY424
C	ILE425
C	HIS442
C	C2H501
C	ICS503
C	HOH659
C	HOH669
C	HOH682
C	HOH726
C	HOH759
C	HOH804
C	HOH845
C	HOH852
D	HOH863
D	HOH969

---

site_id	AD2
Number of Residues	10
Details	binding site for residue ICS C 503

Chain	Residue
C	HIS195
C	TYR229
C	CYS275
C	GLY356
C	GLY357
C	ARG359
C	PHE381
C	HIS442
C	C2H501
C	HCA502

---

site_id	AD3
Number of Residues	3
Details	binding site for residue IMD C 504

Chain	Residue
C	ARG343
C	HOH603
C	HOH779

---

site_id	AD4
Number of Residues	14
Details	binding site for residue 1CL C 505

Chain	Residue
C	CYS62
C	TYR64
C	PRO85
C	GLY87
C	CYS88
C	TYR91
C	CYS154
C	GLY185
D	CYS70
D	SER92
D	CYS95
D	TYR98
D	CYS153
D	SER188

---

site_id	AD5
Number of Residues	4
Details	binding site for residue IMD D 601

Chain	Residue
A	LYS43
C	GLY157
D	GLU120
D	ALA123

---

Functional Information from PROSITE/UniProt

site_id	PS00699
Number of Residues	8
Details	NITROGENASE_1_1 Nitrogenases component 1 alpha and beta subunits signature 1. ISHGPVGC

Chain	Residue	Details
A	ILE81-CYS88
B	TYR88-CYS95

---

site_id	PS00090
Number of Residues	15
Details	NITROGENASE_1_2 Nitrogenases component 1 alpha and beta subunits signature 2. SECpigliGDDIeSV

Chain	Residue	Details
A	SER152-VAL166
B	THR151-PHE165

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	18
Details	Binding site: {}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	2
Details	M-CSA 212

Chain	Residue	Details
B	CYS153	metal ligand
B	VAL157	polar interaction, single electron acceptor, single electron donor, single electron relay
A	GLN96	activator, hydrogen bond donor
A	HIS195	activator, polar interaction

---

site_id	MCSA2
Number of Residues	2
Details	M-CSA 212

Chain	Residue	Details
D	CYS153	metal ligand
D	VAL157	polar interaction, single electron acceptor, single electron donor, single electron relay
C	GLN96	activator, hydrogen bond donor
C	HIS195	activator, polar interaction

---