4D1P

Structure of human endothelial nitric oxide synthase heme domain IN COMPLEX WITH 6-((((3S, 5R)-5-(((6-AMINO-4-METHYLPYRIDIN-2-YL)METHOXY) METHYL)PYRROLIDIN-3-YL)OXY) METHYL)-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 500

Chain	Residue
A	TRP178
A	TYR475
A	H4B600
A	Q16800
A	HOH2370
A	HOH2372
A	HOH2373
A	CYS184
A	SER226
A	PHE353
A	SER354
A	TRP356
A	MET358
A	GLU361
A	PHE473

---

site_id	AC2
Number of Residues	13
Details	BINDING SITE FOR RESIDUE H4B A 600

Chain	Residue
A	SER102
A	ARG365
A	ALA446
A	TRP447
A	HEM500
A	HOH2049
A	HOH2282
A	HOH2349
A	HOH2372
A	HOH2374
B	TRP445
B	PHE460
B	HIS461

---

site_id	AC3
Number of Residues	9
Details	BINDING SITE FOR RESIDUE Q16 A 800

Chain	Residue
A	PHE105
A	VAL336
A	PHE353
A	TRP356
A	GLU361
A	HEM500
A	HOH2283
A	HOH2374
B	TRP74

---

site_id	AC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ACT A 861

Chain	Residue
A	ARG250
A	ASN366
A	ARG372
A	HOH2204

---

site_id	AC5
Number of Residues	9
Details	BINDING SITE FOR RESIDUE BTB A 870

Chain	Residue
A	CYS382
A	ASP384
A	GD1490
A	HOH2298
A	HOH2299
A	HOH2300
A	HOH2375
A	HOH2376
A	HOH2377

---

site_id	AC6
Number of Residues	2
Details	BINDING SITE FOR RESIDUE BTB A 871

Chain	Residue
A	GLU377
A	HOH2295

---

site_id	AC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL A 880

Chain	Residue
A	GLU167
A	HOH2105
A	HOH2378
A	HOH2379

---

site_id	AC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN A 900

Chain	Residue
A	CYS94
A	CYS99
B	CYS94
B	CYS99

---

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ACT A 860

Chain	Residue
A	TRP356
A	VAL418
A	SER426
A	HOH2133
A	HOH2327

---

site_id	BC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GD A 1490

Chain	Residue
A	BTB870
A	HOH2299
A	HOH2300
A	HOH2375
A	HOH2376
A	HOH2377
A	HOH2381

---

site_id	BC2
Number of Residues	17
Details	BINDING SITE FOR RESIDUE HEM B 500

Chain	Residue
B	TRP178
B	CYS184
B	SER226
B	PHE353
B	SER354
B	TRP356
B	GLU361
B	TRP447
B	PHE473
B	TYR475
B	H4B600
B	Q16800
B	HOH2285
B	HOH2357
B	HOH2358
B	HOH2363
B	HOH2364

---

site_id	BC3
Number of Residues	13
Details	BINDING SITE FOR RESIDUE H4B B 600

Chain	Residue
B	HOH2346
B	HOH2363
B	HOH2365
A	TRP445
A	PHE460
A	HIS461
A	HOH2358
B	SER102
B	ARG365
B	ALA446
B	TRP447
B	HEM500
B	HOH2042

---

site_id	BC4
Number of Residues	10
Details	BINDING SITE FOR RESIDUE Q16 B 800

Chain	Residue
B	PHE105
B	VAL336
B	PHE353
B	TRP356
B	GLU361
B	HEM500
B	HOH2202
B	HOH2285
B	HOH2358
B	HOH2365

---

site_id	BC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ACT B 860

Chain	Residue
B	GLY186
B	TRP356
B	SER426
B	HOH2131
B	HOH2328

---

site_id	BC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ACT B 861

Chain	Residue
B	ARG250
B	ASN366
B	ARG372
B	HOH2207
B	HOH2367

---

site_id	BC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE BTB B 870

Chain	Residue
B	THR319
B	GLU321
B	GD1490
B	HOH2269
B	HOH2270
B	HOH2368
B	HOH2369
B	HOH2370
B	HOH2371

---

site_id	BC8
Number of Residues	1
Details	BINDING SITE FOR RESIDUE BTB B 871

Chain	Residue
B	GLU298

---

site_id	BC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GD B 1490

Chain	Residue
B	THR319
B	GLU321
B	BTB870
B	HOH2269
B	HOH2270

---

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

---