Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

5CX1

Nitrogenase molybdenum-iron protein beta-K400E mutant

Functional Information from GO Data

Chain	GOid	namespace	contents
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	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	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	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
E	0005524	molecular_function	ATP binding
E	0009399	biological_process	nitrogen fixation
E	0016163	molecular_function	nitrogenase activity
E	0016491	molecular_function	oxidoreductase activity
E	0016612	cellular_component	molybdenum-iron nitrogenase complex
E	0046872	molecular_function	metal ion binding
E	0051536	molecular_function	iron-sulfur cluster binding
F	0005524	molecular_function	ATP binding
F	0009399	biological_process	nitrogen fixation
F	0016163	molecular_function	nitrogenase activity
F	0016491	molecular_function	oxidoreductase activity
F	0016612	cellular_component	molybdenum-iron nitrogenase complex
F	0046872	molecular_function	metal ion binding
F	0051536	molecular_function	iron-sulfur cluster binding
G	0005524	molecular_function	ATP binding
G	0009399	biological_process	nitrogen fixation
G	0016163	molecular_function	nitrogenase activity
G	0016491	molecular_function	oxidoreductase activity
G	0016612	cellular_component	molybdenum-iron nitrogenase complex
G	0046872	molecular_function	metal ion binding
G	0051536	molecular_function	iron-sulfur cluster binding
H	0005524	molecular_function	ATP binding
H	0009399	biological_process	nitrogen fixation
H	0016163	molecular_function	nitrogenase activity
H	0016491	molecular_function	oxidoreductase activity
H	0016612	cellular_component	molybdenum-iron nitrogenase complex
H	0046872	molecular_function	metal ion binding
H	0051536	molecular_function	iron-sulfur cluster binding
I	0005524	molecular_function	ATP binding
I	0009399	biological_process	nitrogen fixation
I	0016163	molecular_function	nitrogenase activity
I	0016491	molecular_function	oxidoreductase activity
I	0016612	cellular_component	molybdenum-iron nitrogenase complex
I	0046872	molecular_function	metal ion binding
I	0051536	molecular_function	iron-sulfur cluster binding
J	0005524	molecular_function	ATP binding
J	0009399	biological_process	nitrogen fixation
J	0016163	molecular_function	nitrogenase activity
J	0016491	molecular_function	oxidoreductase activity
J	0016612	cellular_component	molybdenum-iron nitrogenase complex
J	0046872	molecular_function	metal ion binding
J	0051536	molecular_function	iron-sulfur cluster binding
K	0005524	molecular_function	ATP binding
K	0009399	biological_process	nitrogen fixation
K	0016163	molecular_function	nitrogenase activity
K	0016491	molecular_function	oxidoreductase activity
K	0016612	cellular_component	molybdenum-iron nitrogenase complex
K	0046872	molecular_function	metal ion binding
K	0051536	molecular_function	iron-sulfur cluster binding
L	0005524	molecular_function	ATP binding
L	0009399	biological_process	nitrogen fixation
L	0016163	molecular_function	nitrogenase activity
L	0016491	molecular_function	oxidoreductase activity
L	0016612	cellular_component	molybdenum-iron nitrogenase complex
L	0046872	molecular_function	metal ion binding
L	0051536	molecular_function	iron-sulfur cluster binding
M	0005524	molecular_function	ATP binding
M	0009399	biological_process	nitrogen fixation
M	0016163	molecular_function	nitrogenase activity
M	0016491	molecular_function	oxidoreductase activity
M	0016612	cellular_component	molybdenum-iron nitrogenase complex
M	0046872	molecular_function	metal ion binding
M	0051536	molecular_function	iron-sulfur cluster binding
N	0005524	molecular_function	ATP binding
N	0009399	biological_process	nitrogen fixation
N	0016163	molecular_function	nitrogenase activity
N	0016491	molecular_function	oxidoreductase activity
N	0016612	cellular_component	molybdenum-iron nitrogenase complex
N	0046872	molecular_function	metal ion binding
N	0051536	molecular_function	iron-sulfur cluster binding
O	0005524	molecular_function	ATP binding
O	0009399	biological_process	nitrogen fixation
O	0016163	molecular_function	nitrogenase activity
O	0016491	molecular_function	oxidoreductase activity
O	0016612	cellular_component	molybdenum-iron nitrogenase complex
O	0046872	molecular_function	metal ion binding
O	0051536	molecular_function	iron-sulfur cluster binding
P	0005524	molecular_function	ATP binding
P	0009399	biological_process	nitrogen fixation
P	0016163	molecular_function	nitrogenase activity
P	0016491	molecular_function	oxidoreductase activity
P	0016612	cellular_component	molybdenum-iron nitrogenase complex
P	0046872	molecular_function	metal ion binding
P	0051536	molecular_function	iron-sulfur cluster binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	16
Details	binding site for residue HCA A 501

Chain	Residue
A	ALA65
A	HOH665
A	HOH696
A	HOH756
A	HOH794
A	HOH838
B	HOH768
B	HOH858
A	ARG96
A	GLN191
A	GLY424
A	ILE425
A	HIS442
A	ICS502
A	HOH611
A	HOH637

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	ILE355
A	GLY356
A	GLY357
A	ARG359
A	PHE381
A	HIS442
A	HCA501

site_id	AC3
Number of Residues	15
Details	binding site for residue CLF A 503

Chain	Residue
A	CYS62
A	TYR64
A	GLY87
A	CYS88
A	TYR91
A	CYS154
A	GLY185
A	HOH1041
B	CYS70
B	PRO72
B	SER92
B	CYS95
B	TYR98
B	CYS153
B	SER188

site_id	AC4
Number of Residues	6
Details	binding site for residue CA B 601

Chain	Residue
B	ASP353
B	ASP357
B	HOH778
D	ARG108
D	GLU109
D	HOH951

site_id	AC5
Number of Residues	16
Details	binding site for residue HCA C 501

Chain	Residue
C	ALA65
C	ARG96
C	GLN191
C	GLY424
C	ILE425
C	HIS442
C	ICS502
C	HOH649
C	HOH657
C	HOH661
C	HOH706
C	HOH779
C	HOH809
C	HOH828
C	HOH887
D	HOH967

site_id	AC6
Number of Residues	12
Details	binding site for residue ICS C 502

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

site_id	AC7
Number of Residues	14
Details	binding site for residue CLF C 503

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	AC8
Number of Residues	5
Details	binding site for residue CA D 601

Chain	Residue
B	ARG108
B	GLU109
B	HOH918
D	ASP353
D	ASP357

site_id	AC9
Number of Residues	17
Details	binding site for residue HCA E 501

Chain	Residue
E	GLY424
E	ILE425
E	HIS442
E	ICS502
E	HOH679
E	HOH680
E	HOH695
E	HOH711
E	HOH715
E	HOH742
E	HOH807
F	HOH839
F	HOH855
F	HOH935
E	ALA65
E	ARG96
E	GLN191

site_id	AD1
Number of Residues	14
Details	binding site for residue ICS E 502

Chain	Residue
E	VAL70
E	ARG96
E	HIS195
E	TYR229
E	CYS275
E	ILE355
E	GLY356
E	GLY357
E	LEU358
E	ARG359
E	PHE381
E	HIS442
E	HCA501
E	HOH926

site_id	AD2
Number of Residues	15
Details	binding site for residue CLF E 503

Chain	Residue
E	CYS62
E	TYR64
E	PRO85
E	GLY87
E	CYS88
E	TYR91
E	CYS154
E	GLY185
F	CYS70
F	SER92
F	CYS95
F	TYR98
F	THR152
F	CYS153
F	SER188

site_id	AD3
Number of Residues	6
Details	binding site for residue CA F 601

Chain	Residue
F	ASP353
F	ASP357
F	HOH820
F	HOH1018
H	ARG108
H	GLU109

site_id	AD4
Number of Residues	16
Details	binding site for residue HCA G 501

Chain	Residue
G	ALA65
G	GLN191
G	GLY424
G	ILE425
G	HIS442
G	ICS502
G	HOH625
G	HOH678
G	HOH699
G	HOH737
G	HOH827
G	HOH840
G	HOH852
G	HOH864
H	HOH825
H	HOH866

site_id	AD5
Number of Residues	13
Details	binding site for residue ICS G 502

Chain	Residue
G	VAL70
G	ARG96
G	HIS195
G	TYR229
G	CYS275
G	GLY356
G	GLY357
G	LEU358
G	ARG359
G	PHE381
G	HIS442
G	HCA501
G	HOH1094

site_id	AD6
Number of Residues	14
Details	binding site for residue CLF G 503

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

site_id	AD7
Number of Residues	6
Details	binding site for residue CA H 601

Chain	Residue
F	ARG108
F	GLU109
F	HOH1023
H	ASP353
H	ASP357
H	HOH747

site_id	AD8
Number of Residues	17
Details	binding site for residue HCA I 501

Chain	Residue
I	ALA65
I	ARG96
I	GLN191
I	GLY424
I	ILE425
I	HIS442
I	ICS502
I	HOH659
I	HOH669
I	HOH682
I	HOH699
I	HOH705
I	HOH723
I	HOH788
I	HOH849
J	HOH864
J	HOH1042

site_id	AD9
Number of Residues	13
Details	binding site for residue ICS I 502

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

site_id	AE1
Number of Residues	14
Details	binding site for residue CLF I 503

Chain	Residue
I	CYS62
I	TYR64
I	PRO85
I	GLY87
I	CYS88
I	TYR91
I	CYS154
I	GLY185
J	CYS70
J	CYS95
J	TYR98
J	THR152
J	CYS153
J	SER188

site_id	AE2
Number of Residues	6
Details	binding site for residue CA J 601

Chain	Residue
J	ASP353
J	ASP357
J	HOH736
L	ARG108
L	GLU109
L	HOH933

site_id	AE3
Number of Residues	17
Details	binding site for residue HCA K 501

Chain	Residue
K	ALA65
K	ARG96
K	GLN191
K	GLY424
K	ILE425
K	HIS442
K	ICS502
K	HOH669
K	HOH683
K	HOH708
K	HOH722
K	HOH723
K	HOH816
K	HOH825
K	HOH843
L	HOH772
L	HOH987

site_id	AE4
Number of Residues	14
Details	binding site for residue ICS K 502

Chain	Residue
K	VAL70
K	ARG96
K	HIS195
K	TYR229
K	CYS275
K	SER278
K	ILE355
K	GLY356
K	GLY357
K	LEU358
K	ARG359
K	PHE381
K	HIS442
K	HCA501

site_id	AE5
Number of Residues	15
Details	binding site for residue CLF K 503

Chain	Residue
K	CYS62
K	TYR64
K	PRO85
K	GLY87
K	CYS88
K	TYR91
K	CYS154
K	GLY185
L	CYS70
L	SER92
L	CYS95
L	TYR98
L	THR152
L	CYS153
L	SER188

site_id	AE6
Number of Residues	6
Details	binding site for residue CA L 601

Chain	Residue
J	ARG108
J	GLU109
L	ASP353
L	ASP357
L	HOH703
L	HOH945

site_id	AE7
Number of Residues	16
Details	binding site for residue HCA M 501

Chain	Residue
M	ALA65
M	GLN191
M	GLY424
M	ILE425
M	HIS442
M	ICS502
M	HOH649
M	HOH668
M	HOH676
M	HOH700
M	HOH755
M	HOH778
M	HOH796
M	HOH799
M	HOH887
N	HOH814

site_id	AE8
Number of Residues	14
Details	binding site for residue ICS M 502

Chain	Residue
M	VAL70
M	ARG96
M	HIS195
M	TYR229
M	CYS275
M	SER278
M	ILE355
M	GLY356
M	GLY357
M	LEU358
M	ARG359
M	PHE381
M	HIS442
M	HCA501

site_id	AE9
Number of Residues	14
Details	binding site for residue CLF M 503

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

site_id	AF1
Number of Residues	6
Details	binding site for residue CA N 601

Chain	Residue
N	ASP353
N	ASP357
N	HOH779
P	ARG108
P	GLU109
P	HOH891

site_id	AF2
Number of Residues	17
Details	binding site for residue HCA O 501

Chain	Residue
O	ALA65
O	GLN191
O	GLY424
O	ILE425
O	HIS442
O	ICS502
O	HOH656
O	HOH702
O	HOH734
O	HOH763
O	HOH790
O	HOH808
O	HOH840
O	HOH875
O	HOH910
P	HOH721
P	HOH969

site_id	AF3
Number of Residues	12
Details	binding site for residue ICS O 502

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

site_id	AF4
Number of Residues	13
Details	binding site for residue CLF O 503

Chain	Residue
O	CYS62
O	TYR64
O	GLY87
O	CYS88
O	TYR91
O	CYS154
O	GLY185
P	CYS70
P	SER92
P	CYS95
P	TYR98
P	CYS153
P	SER188

site_id	AF5
Number of Residues	6
Details	binding site for residue CA P 601

Chain	Residue
N	ARG108
N	GLU109
N	HOH845
P	ASP353
P	ASP357
P	HOH786

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	32
Details	BINDING:

Chain	Residue	Details
B	CYS70
F	CYS95
F	CYS153
F	SER188
H	CYS70
H	CYS95
H	CYS153
H	SER188
J	CYS70
J	CYS95
J	CYS153
B	CYS95
J	SER188
L	CYS70
L	CYS95
L	CYS153
L	SER188
N	CYS70
N	CYS95
N	CYS153
N	SER188
P	CYS70
B	CYS153
P	CYS95
P	CYS153
P	SER188
M	CYS154
M	CYS275
M	HIS442
O	CYS62
O	CYS88
O	CYS154
O	CYS275
B	SER188
O	HIS442
D	CYS70
D	CYS95
D	CYS153
D	SER188
F	CYS70

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

site_id	MCSA3
Number of Residues	2
Details	M-CSA 212

Chain	Residue	Details
F	CYS153	metal ligand
F	VAL157	polar interaction, single electron acceptor, single electron donor, single electron relay
E	ARG96	activator, hydrogen bond donor
E	HIS195	activator, polar interaction

site_id	MCSA4
Number of Residues	2
Details	M-CSA 212

Chain	Residue	Details
H	CYS153	metal ligand
H	VAL157	polar interaction, single electron acceptor, single electron donor, single electron relay
G	ARG96	activator, hydrogen bond donor
G	HIS195	activator, polar interaction

site_id	MCSA5
Number of Residues	2
Details	M-CSA 212

Chain	Residue	Details
J	CYS153	metal ligand
J	VAL157	polar interaction, single electron acceptor, single electron donor, single electron relay
I	ARG96	activator, hydrogen bond donor
I	HIS195	activator, polar interaction

site_id	MCSA6
Number of Residues	2
Details	M-CSA 212

Chain	Residue	Details
L	CYS153	metal ligand
L	VAL157	polar interaction, single electron acceptor, single electron donor, single electron relay
K	ARG96	activator, hydrogen bond donor
K	HIS195	activator, polar interaction

site_id	MCSA7
Number of Residues	2
Details	M-CSA 212

Chain	Residue	Details
N	CYS153	metal ligand
N	VAL157	polar interaction, single electron acceptor, single electron donor, single electron relay
M	ARG96	activator, hydrogen bond donor
M	HIS195	activator, polar interaction

site_id	MCSA8
Number of Residues	2
Details	M-CSA 212

Chain	Residue	Details
P	CYS153	metal ligand
P	VAL157	polar interaction, single electron acceptor, single electron donor, single electron relay
O	ARG96	activator, hydrogen bond donor
O	HIS195	activator, polar interaction

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