6OP4

Selenium-incorporated, carbon monoxide-inhibited, reactivated FeMo-cofactor of nitrogenase from Azotobacter vinelandii

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	15
Details	binding site for residue HCA A 501

Chain	Residue
A	ALA65
A	HOH665
A	HOH684
A	HOH705
A	HOH712
B	HOH784
B	HOH833
A	GLN191
A	GLY424
A	ILE425
A	HIS442
A	ICS502
A	HOH616
A	HOH647
A	HOH651

---

site_id	AC2
Number of Residues	12
Details	binding site for residue ICS A 502

Chain	Residue
A	VAL70
A	ARG96
A	HIS195
A	TYR229
A	CYS275
A	GLY356
A	GLY357
A	LEU358
A	ARG359
A	PHE381
A	HIS442
A	HCA501

---

site_id	AC3
Number of Residues	2
Details	binding site for residue IMD A 503

Chain	Residue
A	TRP294
A	HOH658

---

site_id	AC4
Number of Residues	6
Details	binding site for residue IMD A 504

Chain	Residue
A	ARG96
A	ASN98
A	TYR99
A	THR111
D	HOH786
D	HOH864

---

site_id	AC5
Number of Residues	12
Details	binding site for residue CLF A 505

Chain	Residue
A	CYS62
A	PRO85
A	GLY87
A	CYS88
A	TYR91
A	CYS154
A	GLY185
B	CYS70
B	CYS95
B	THR152
B	CYS153
B	SER188

---

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

Chain	Residue
B	ASP353
B	ASP357
B	HOH708
D	ARG108
D	GLU109
D	HOH771

---

site_id	AC7
Number of Residues	5
Details	binding site for residue IMD B 602

Chain	Residue
B	SER482
B	THR483
B	THR484
B	THR496
B	HOH817

---

site_id	AC8
Number of Residues	5
Details	binding site for residue IMD B 603

Chain	Residue
A	GLY157
B	GLU120
B	ALA123
C	GLN41
C	LYS44

---

site_id	AC9
Number of Residues	4
Details	binding site for residue IMD B 605

Chain	Residue
B	ASP256
B	GLY275
B	GLU280
B	HOH849

---

site_id	AD1
Number of Residues	6
Details	binding site for residue CA B 606

Chain	Residue
B	ARG108
B	GLU109
B	HOH781
D	ASP353
D	ASP357
D	HOH739

---

site_id	AD2
Number of Residues	15
Details	binding site for residue HCA C 501

Chain	Residue
C	ALA65
C	GLN191
C	GLY424
C	ILE425
C	HIS442
C	ICS502
C	HOH635
C	HOH663
C	HOH668
C	HOH672
C	HOH680
C	HOH689
C	HOH707
C	HOH739
D	HOH787

---

site_id	AD3
Number of Residues	13
Details	binding site for residue ICS C 502

Chain	Residue
C	HIS442
C	HCA501
C	VAL70
C	ARG96
C	HIS195
C	TYR229
C	CYS275
C	SER278
C	GLY356
C	GLY357
C	LEU358
C	ARG359
C	PHE381

---

site_id	AD4
Number of Residues	3
Details	binding site for residue IMD C 503

Chain	Residue
C	TRP294
C	HOH746
C	HOH757

---

site_id	AD5
Number of Residues	11
Details	binding site for residue CLF C 504

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

---

site_id	AD6
Number of Residues	4
Details	binding site for residue IMD D 601

Chain	Residue
A	LYS43
C	GLY157
D	GLU120
D	ALA123

---

site_id	AD7
Number of Residues	6
Details	binding site for residue IMD D 602

Chain	Residue
D	SER482
D	THR483
D	THR484
D	GLN492
D	THR496
D	HOH754

---

site_id	AD8
Number of Residues	4
Details	binding site for residue IMD D 603

Chain	Residue
D	ASP256
D	GLY275
D	GLU280
D	HOH757

---

site_id	AD9
Number of Residues	2
Details	binding site for residue MG D 604

Chain	Residue
D	PRO13
D	HOH705

---

Functional Information from PROSITE/UniProt

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

---

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

---

Functional Information from SwissProt/UniProt

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

Chain

Residue

Details

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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	ARG96	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	ARG96	activator, hydrogen bond donor
C	HIS195	activator, polar interaction

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