Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4XPI

Fe protein independent substrate reduction by nitrogenase variants altered in intramolecular electron transfer

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	14
Details	binding site for residue HCA A 501

Chain	Residue
A	ALA65
A	HOH722
A	HOH729
A	HOH743
A	HOH745
B	HOH824
A	GLN191
A	GLY424
A	ILE425
A	HIS442
A	ICS502
A	HOH622
A	HOH634
A	HOH651

site_id	AC2
Number of Residues	10
Details	binding site for residue ICS A 502

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

site_id	AC3
Number of Residues	7
Details	binding site for residue GOL A 503

Chain	Residue
A	SER48
A	ASN49
A	HIS383
A	ASN384
A	HOH607
A	HOH639
A	HOH784

site_id	AC4
Number of Residues	9
Details	binding site for residue 1CL A 504

Chain	Residue
A	CYS62
A	GLY87
A	CYS88
A	CYS154
B	CYS70
B	SER92
B	CYS95
B	CYS153
B	SER188

site_id	AC5
Number of Residues	6
Details	binding site for residue CA B 601

Chain	Residue
B	ASP353
B	ASP357
B	HOH728
D	ARG108
D	GLU109
D	HOH730

site_id	AC6
Number of Residues	1
Details	binding site for residue GOL B 602

Chain	Residue
B	LYS400

site_id	AC7
Number of Residues	7
Details	binding site for residue GOL B 603

Chain	Residue
A	ILE101
B	PHE15
B	LYS21
B	HOH849
B	HOH875
D	GLN513
D	ALA514

site_id	AC8
Number of Residues	3
Details	binding site for residue TRS B 604

Chain	Residue
B	THR49
B	LYS50
B	GLU51

site_id	AC9
Number of Residues	8
Details	binding site for residue GOL B 605

Chain	Residue
B	SER482
B	THR483
B	THR484
B	GLY489
B	GLN492
B	ILE493
B	THR496
B	HOH829

site_id	AD1
Number of Residues	8
Details	binding site for residue GOL B 606

Chain	Residue
B	PHE230
B	GLU231
B	THR232
B	TYR233
B	GLY470
B	PHE471
B	GOL607
B	HOH727

site_id	AD2
Number of Residues	10
Details	binding site for residue GOL B 607

Chain	Residue
B	GLU231
B	TYR233
B	ASN236
B	GLN294
B	ILE318
B	MET320
B	PHE375
B	THR484
B	LEU485
B	GOL606

site_id	AD3
Number of Residues	8
Details	binding site for residue GOL B 608

Chain	Residue
A	ARG93
A	THR104
A	THR111
A	MET112
B	ASN65
B	PHE450
B	ARG453
B	ASP454

site_id	AD4
Number of Residues	6
Details	binding site for residue CA B 609

Chain	Residue
B	ARG108
B	GLU109
B	HOH789
D	ASP353
D	ASP357
D	HOH720

site_id	AD5
Number of Residues	17
Details	binding site for residue HCA C 501

Chain	Residue
C	GLN191
C	GLY424
C	ILE425
C	HIS442
C	ICS502
C	HOH656
C	HOH666
C	HOH689
C	HOH695
C	HOH739
C	HOH751
C	HOH752
C	HOH758
C	HOH763
D	HOH745
C	ALA65
C	ARG96

site_id	AD6
Number of Residues	12
Details	binding site for residue ICS C 502

Chain	Residue
C	ARG96
C	HIS195
C	TYR229
C	CYS275
C	GLY356
C	GLY357
C	LEU358
C	ARG359
C	PHE381
C	HIS442
C	HCA501
C	HOH765

site_id	AD7
Number of Residues	5
Details	binding site for residue GOL C 503

Chain	Residue
C	HIS196
C	ASP200
C	ARG203
C	HOH619
C	HOH660

site_id	AD8
Number of Residues	1
Details	binding site for residue GOL C 504

Chain	Residue
C	HOH601

site_id	AD9
Number of Residues	12
Details	binding site for residue GOL C 505

Chain	Residue
C	LYS68
C	SER92
C	ARG93
C	ALA94
C	ARG96
C	ASN98
C	VAL110
C	THR111
C	MET112
C	GOL506
C	HOH665
C	HOH711

site_id	AE1
Number of Residues	8
Details	binding site for residue GOL C 506

Chain	Residue
B	HIS519
B	HOH882
C	ARG96
C	ASN98
C	TYR99
C	THR111
C	GOL505
C	HOH671

site_id	AE2
Number of Residues	5
Details	binding site for residue GOL C 507

Chain	Residue
C	LYS133
C	THR140
C	HOH690
D	LEU55
D	GLN58

site_id	AE3
Number of Residues	7
Details	binding site for residue GOL C 508

Chain	Residue
C	SER52
C	GLN53
C	LEU56
C	THR58
C	ASP403
C	THR405
C	HOH694

site_id	AE4
Number of Residues	9
Details	binding site for residue 1CL C 509

Chain	Residue
C	CYS62
C	GLY87
C	CYS88
C	CYS154
D	CYS70
D	SER92
D	CYS95
D	CYS153
D	SER188

site_id	AE5
Number of Residues	1
Details	binding site for residue GOL D 601

Chain	Residue
D	GLU508

site_id	AE6
Number of Residues	3
Details	binding site for residue TRS D 602

Chain	Residue
D	THR49
D	LYS50
D	GLU51

site_id	AE7
Number of Residues	8
Details	binding site for residue GOL D 603

Chain	Residue
D	PHE230
D	GLU231
D	THR232
D	TYR233
D	PHE375
D	PHE471
D	HOH721
D	HOH779

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

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

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