6NH7

Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5,6-trifluorophenethyl)-4-methylpyridin-2-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
B	0004517	molecular_function	nitric-oxide synthase activity
B	0006809	biological_process	nitric oxide biosynthetic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	15
Details	binding site for residue HEM A 501

Chain	Residue
A	TRP178
A	TRP447
A	PHE473
A	TYR475
A	KMM502
A	HOH602
A	HOH678
A	ARG183
A	CYS184
A	SER226
A	PHE353
A	SER354
A	TRP356
A	MET358
A	GLU361

---

site_id	AC2
Number of Residues	9
Details	binding site for residue KMM A 502

Chain	Residue
A	PHE105
A	GLN247
A	VAL336
A	TRP356
A	TYR357
A	GLU361
A	TRP447
A	HEM501
A	KMM503

---

site_id	AC3
Number of Residues	8
Details	binding site for residue KMM A 503

Chain	Residue
A	VAL104
A	ARG365
A	HIS371
A	ALA446
A	TRP447
A	KMM502
B	TRP74
B	PHE460

---

site_id	AC4
Number of Residues	5
Details	binding site for residue BTB A 504

Chain	Residue
A	ASP384
A	GD509
A	HOH607
A	HOH679
B	ASP378

---

site_id	AC5
Number of Residues	3
Details	binding site for residue BTB A 505

Chain	Residue
A	GLU377
A	THR387
B	ASP384

---

site_id	AC6
Number of Residues	2
Details	binding site for residue BTB A 506

Chain	Residue
A	GLU167
B	PRO479

---

site_id	AC7
Number of Residues	4
Details	binding site for residue BTB A 507

Chain	Residue
A	GLU298
B	GLN89
B	SER125
B	ASP129

---

site_id	AC8
Number of Residues	4
Details	binding site for residue ZN A 508

Chain	Residue
A	CYS94
A	CYS99
B	CYS94
B	CYS99

---

site_id	AC9
Number of Residues	3
Details	binding site for residue GD A 509

Chain	Residue
A	BTB504
A	HOH607
A	HOH679

---

site_id	AD1
Number of Residues	6
Details	binding site for residue GD A 510

Chain	Residue
A	GLU156
A	GLN164
A	HOH661
A	HOH696
B	GLU147
B	HOH659

---

site_id	AD2
Number of Residues	14
Details	binding site for residue HEM B 501

Chain	Residue
B	TRP178
B	CYS184
B	SER226
B	PHE353
B	SER354
B	TRP356
B	MET358
B	GLU361
B	ARG365
B	TRP447
B	PHE473
B	TYR475
B	KMM502
B	HOH613

---

site_id	AD3
Number of Residues	10
Details	binding site for residue KMM B 502

Chain	Residue
B	PHE105
B	GLN247
B	PHE353
B	TRP356
B	TYR357
B	GLU361
B	ARG365
B	TRP447
B	TYR475
B	HEM501

---

site_id	AD4
Number of Residues	9
Details	binding site for residue KMM B 503

Chain	Residue
A	TRP74
A	TRP445
A	PHE460
A	HIS461
B	VAL104
B	ARG365
B	HIS371
B	ALA446
B	TRP447

---

site_id	AD5
Number of Residues	6
Details	binding site for residue BTB B 504

Chain	Residue
A	ASP378
B	THR319
B	GLU321
B	GD507
B	HOH601
B	HOH683

---

site_id	AD6
Number of Residues	8
Details	binding site for residue BTB B 505

Chain	Residue
B	ASP297
B	GLU298
B	GD508
B	HOH602
B	HOH604
B	HOH643
B	HOH656
B	GLU167

---

site_id	AD7
Number of Residues	2
Details	binding site for residue BTB B 506

Chain	Residue
A	ARG255
B	GLU377

---

site_id	AD8
Number of Residues	6
Details	binding site for residue GD B 507

Chain	Residue
A	HOH606
B	THR319
B	GLU321
B	BTB504
B	HOH601
B	HOH683

---

site_id	AD9
Number of Residues	5
Details	binding site for residue GD B 508

Chain	Residue
B	GLU167
B	BTB505
B	HOH643
B	HOH656
B	HOH736

---

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	ARG183-TRP190

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10074942","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12437348","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18849972","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25286850","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1M9J","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M9K","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M9M","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M9Q","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M9R","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3EAH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NOS","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4D1O","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4D1P","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	20
Details	Binding site: {"evidences":[{"source":"PubMed","id":"25286850","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4D1O","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	2
Details	Binding site: {"description":"axial binding residue","evidences":[{"source":"PubMed","id":"25286850","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4D1O","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10074942","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25286850","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"3NOS","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4D1O","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4D1P","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	4
Details	M-CSA 935

Chain	Residue	Details
A	CYS184	metal ligand
A	ARG187	steric role
A	TRP356	electrostatic stabiliser
A	GLU361	electrostatic stabiliser

---

site_id	MCSA2
Number of Residues	4
Details	M-CSA 935

Chain	Residue	Details
B	CYS184	metal ligand
B	ARG187	steric role
B	TRP356	electrostatic stabiliser
B	GLU361	electrostatic stabiliser

---