4V3U

Structure of human nNOS R354A G357D mutant heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin-3-yl) propan-1-amine

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004517	molecular_function	nitric-oxide synthase activity
A	0006809	biological_process	nitric oxide biosynthetic process
A	0020037	molecular_function	heme binding
B	0004517	molecular_function	nitric-oxide synthase activity
B	0006809	biological_process	nitric oxide biosynthetic process
B	0020037	molecular_function	heme binding
C	0004517	molecular_function	nitric-oxide synthase activity
C	0006809	biological_process	nitric oxide biosynthetic process
C	0020037	molecular_function	heme binding
D	0004517	molecular_function	nitric-oxide synthase activity
D	0006809	biological_process	nitric oxide biosynthetic process
D	0020037	molecular_function	heme binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	16
Details	BINDING SITE FOR RESIDUE HEM A 750

Chain	Residue
A	TRP414
A	PHE709
A	TYR711
A	H4B760
A	EG8800
A	HOH2236
A	HOH2237
A	HOH2238
A	CYS420
A	VAL421
A	SER462
A	PHE589
A	SER590
A	TRP592
A	GLU597
A	TRP683

---

site_id	AC2
Number of Residues	14
Details	BINDING SITE FOR RESIDUE H4B A 760

Chain	Residue
A	SER339
A	ARG601
A	VAL682
A	TRP683
A	HEM750
A	HOH2079
A	HOH2184
A	HOH2221
A	HOH2237
B	TRP681
B	PHE696
B	HIS697
B	GLN698
B	GLU699

---

site_id	AC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EG8 A 800

Chain	Residue
A	MET341
A	HIS342
A	GLN483
A	PRO570
A	VAL572
A	HEM750
B	TRP311

---

site_id	AC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL A 880

Chain	Residue
A	LYS411
A	LEU429
A	GLN430
A	VAL431

---

site_id	AC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN A 900

Chain	Residue
A	CYS331
A	CYS336
B	CYS331
B	CYS336

---

site_id	AC6
Number of Residues	18
Details	BINDING SITE FOR RESIDUE HEM B 750

Chain	Residue
B	TRP414
B	CYS420
B	VAL421
B	GLY422
B	SER462
B	PHE589
B	SER590
B	GLY591
B	TRP592
B	GLU597
B	TRP683
B	TYR711
B	H4B760
B	EG8800
B	HOH2156
B	HOH2203
B	HOH2204
B	HOH2205

---

site_id	AC7
Number of Residues	14
Details	BINDING SITE FOR RESIDUE H4B B 760

Chain	Residue
A	TRP681
A	PHE696
A	HIS697
A	GLN698
B	SER339
B	MET341
B	ARG601
B	VAL682
B	TRP683
B	HEM750
B	HOH2023
B	HOH2168
B	HOH2193
B	HOH2203

---

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EG8 B 800

Chain	Residue
B	MET341
B	HIS342
B	GLN483
B	PRO570
B	VAL572
B	HEM750

---

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL B 880

Chain	Residue
B	ILE407
B	LYS411
B	SER427
B	LEU429
B	VAL431

---

site_id	BC1
Number of Residues	18
Details	BINDING SITE FOR RESIDUE HEM C 750

Chain	Residue
C	TYR711
C	H4B760
C	EG8800
C	HOH2194
C	HOH2262
C	HOH2267
C	HOH2268
C	TRP414
C	CYS420
C	VAL421
C	SER462
C	PHE589
C	SER590
C	GLY591
C	TRP592
C	GLU597
C	TRP683
C	PHE709

---

site_id	BC2
Number of Residues	15
Details	BINDING SITE FOR RESIDUE H4B C 760

Chain	Residue
C	SER339
C	MET341
C	ARG601
C	VAL682
C	TRP683
C	HEM750
C	HOH2074
C	HOH2209
C	HOH2247
C	HOH2267
C	HOH2269
D	TRP681
D	PHE696
D	HIS697
D	GLU699

---

site_id	BC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EG8 C 800

Chain	Residue
C	MET341
C	HIS342
C	GLN483
C	PRO570
C	VAL572
C	HEM750
D	TRP311

---

site_id	BC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL C 880

Chain	Residue
C	LYS411
C	LEU429
C	GLN430
C	VAL431

---

site_id	BC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL C 882

Chain	Residue
C	ASP433
C	TYR446
C	PRO493
C	HOH2087
C	HOH2089

---

site_id	BC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN C 900

Chain	Residue
C	CYS331
C	CYS336
D	CYS331
D	CYS336

---

site_id	BC7
Number of Residues	21
Details	BINDING SITE FOR RESIDUE HEM D 750

Chain	Residue
D	TRP414
D	ALA417
D	CYS420
D	VAL421
D	GLY422
D	SER462
D	PHE589
D	SER590
D	GLY591
D	TRP592
D	GLU597
D	TRP683
D	PHE709
D	TYR711
D	H4B760
D	EG8800
D	HOH2059
D	HOH2135
D	HOH2181
D	HOH2182
D	HOH2183

---

site_id	BC8
Number of Residues	15
Details	BINDING SITE FOR RESIDUE H4B D 760

Chain	Residue
C	TRP681
C	PHE696
C	HIS697
C	GLN698
C	GLU699
C	HOH2254
D	SER339
D	ARG601
D	VAL682
D	TRP683
D	HEM750
D	HOH2018
D	HOH2147
D	HOH2176
D	HOH2183

---

site_id	BC9
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EG8 D 800

Chain	Residue
C	TRP311
D	MET341
D	HIS342
D	GLN483
D	PRO570
D	VAL572
D	HEM750

---

site_id	CC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL D 880

Chain	Residue
D	LYS411
D	LEU429
D	GLN430
D	VAL431
D	HOH2185

---

Functional Information from PROSITE/UniProt

site_id	PS60001
Number of Residues	8
Details	NOS Nitric oxide synthase (NOS) signature. RCVGRIqW

Chain	Residue	Details
A	ARG419-TRP426

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	36
Details	BINDING: BINDING => ECO:0000269|PubMed:25286850, ECO:0007744|PDB:4D1N

Chain	Residue	Details
A	SER339
B	SER339
B	GLN483
B	TRP592
B	TYR593
B	GLU597
B	VAL682
B	TRP683
B	PHE696
B	TYR711
C	SER339
A	GLN483
C	GLN483
C	TRP592
C	TYR593
C	GLU597
C	VAL682
C	TRP683
C	PHE696
C	TYR711
D	SER339
D	GLN483
A	TRP592
D	TRP592
D	TYR593
D	GLU597
D	VAL682
D	TRP683
D	PHE696
D	TYR711
A	TYR593
A	GLU597
A	VAL682
A	TRP683
A	PHE696
A	TYR711

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	BINDING: axial binding residue => ECO:0000269|PubMed:25286850, ECO:0007744|PDB:4D1N

Chain	Residue	Details
A	CYS420
B	CYS420
C	CYS420
D	CYS420

---