Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

6NHF

Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-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
C	0004517	molecular_function	nitric-oxide synthase activity
C	0006809	biological_process	nitric oxide biosynthetic process
D	0004517	molecular_function	nitric-oxide synthase activity
D	0006809	biological_process	nitric oxide biosynthetic process

Functional Information from PDB Data

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

Chain	Residue
A	TRP178
A	TRP447
A	PHE473
A	TYR475
A	H4B502
A	KNV503
A	HOH611
A	HOH633
A	ARG183
A	CYS184
A	SER226
A	PHE353
A	SER354
A	TRP356
A	MET358
A	GLU361

site_id	AC2
Number of Residues	12
Details	binding site for residue H4B A 502

Chain	Residue
A	SER102
A	ARG365
A	ALA446
A	TRP447
A	HEM501
A	HOH642
A	HOH664
B	TRP445
B	PHE460
B	GLN462
B	GLU463
B	HOH619

site_id	AC3
Number of Residues	11
Details	binding site for residue KNV A 503

Chain	Residue
A	VAL104
A	PHE105
A	PRO334
A	VAL336
A	MET339
A	PHE353
A	GLY355
A	TRP356
A	TYR357
A	GLU361
A	HEM501

site_id	AC4
Number of Residues	8
Details	binding site for residue BTB A 504

Chain	Residue
A	TRP322
A	CYS382
A	ASP384
A	GD510
A	HOH616
D	LEU326
D	ASP378
D	HOH618

site_id	AC5
Number of Residues	4
Details	binding site for residue BTB A 505

Chain	Residue
A	GLU377
A	THR387
A	ARG388
D	ASP384

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

Chain	Residue
A	ASP297
A	GLU298

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

Chain	Residue
A	CYS94
A	CYS99
B	CYS94
B	CYS99

site_id	AC8
Number of Residues	1
Details	binding site for residue GOL A 508

Chain	Residue
A	GLU167

site_id	AC9
Number of Residues	4
Details	binding site for residue CL A 509

Chain	Residue
A	GLN247
A	TYR357
A	ASN366
A	HOH622

site_id	AD1
Number of Residues	5
Details	binding site for residue GD A 510

Chain	Residue
A	BTB504
A	HOH616
A	HOH712
A	HOH721
D	HOH618

site_id	AD2
Number of Residues	16
Details	binding site for residue HEM B 501

Chain	Residue
B	TRP178
B	ARG183
B	CYS184
B	SER226
B	PHE353
B	SER354
B	TRP356
B	MET358
B	GLU361
B	TRP447
B	PHE473
B	TYR475
B	H4B502
B	KNV503
B	HOH601
B	HOH605

site_id	AD3
Number of Residues	10
Details	binding site for residue H4B B 502

Chain	Residue
A	TRP445
A	PHE460
A	GLU463
A	HOH637
B	SER102
B	ARG365
B	ALA446
B	TRP447
B	HEM501
B	HOH663

site_id	AD4
Number of Residues	10
Details	binding site for residue KNV B 503

Chain	Residue
B	TRP356
B	TYR357
B	GLU361
B	HEM501
B	PHE105
B	PRO334
B	VAL336
B	MET339
B	PHE353
B	GLY355

site_id	AD5
Number of Residues	8
Details	binding site for residue BTB B 504

Chain	Residue
B	THR319
B	GLU321
B	GD508
B	HOH749
C	SER260
C	TYR373
C	ASN374
C	ASP378

site_id	AD6
Number of Residues	2
Details	binding site for residue BTB B 505

Chain	Residue
B	GLU298
D	GLU167

site_id	AD7
Number of Residues	3
Details	binding site for residue BTB B 506

Chain	Residue
A	ARG255
B	GLU377
B	THR387

site_id	AD8
Number of Residues	5
Details	binding site for residue CL B 507

Chain	Residue
B	GLN247
B	TYR357
B	ASN366
B	HOH609
B	HOH687

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

Chain	Residue
B	THR319
B	GLU321
B	BTB504
B	HOH749
C	HOH606

site_id	AE1
Number of Residues	15
Details	binding site for residue HEM C 501

Chain	Residue
C	TRP178
C	ARG183
C	CYS184
C	SER226
C	PHE353
C	SER354
C	TRP356
C	MET358
C	GLU361
C	TRP447
C	PHE473
C	TYR475
C	H4B502
C	KNV503
C	HOH601

site_id	AE2
Number of Residues	12
Details	binding site for residue H4B C 502

Chain	Residue
C	SER102
C	ARG365
C	ALA446
C	TRP447
C	HEM501
C	HOH648
C	HOH677
D	TRP445
D	PHE460
D	GLN462
D	GLU463
D	HOH705

site_id	AE3
Number of Residues	11
Details	binding site for residue KNV C 503

Chain	Residue
C	PHE105
C	PRO334
C	VAL336
C	MET339
C	GLY355
C	TRP356
C	TYR357
C	GLU361
C	TYR475
C	HEM501
C	HOH601

site_id	AE4
Number of Residues	9
Details	binding site for residue BTB C 504

Chain	Residue
B	TRP322
B	ALA325
B	LEU326
B	CYS382
C	VAL381
C	CYS382
C	ASP384
C	GD510
C	HOH698

site_id	AE5
Number of Residues	2
Details	binding site for residue BTB C 505

Chain	Residue
B	ASP384
C	GLU377

site_id	AE6
Number of Residues	1
Details	binding site for residue BTB C 506

Chain	Residue
C	GLU298

site_id	AE7
Number of Residues	4
Details	binding site for residue ZN C 507

Chain	Residue
C	CYS94
C	CYS99
D	CYS94
D	CYS99

site_id	AE8
Number of Residues	1
Details	binding site for residue GOL C 508

Chain	Residue
C	GLU167

site_id	AE9
Number of Residues	3
Details	binding site for residue CL C 509

Chain	Residue
C	GLN247
C	TYR357
C	ASN366

site_id	AF1
Number of Residues	4
Details	binding site for residue GD C 510

Chain	Residue
B	HOH773
C	BTB504
C	HOH698
C	HOH711

site_id	AF2
Number of Residues	16
Details	binding site for residue HEM D 501

Chain	Residue
D	TRP178
D	ALA181
D	ARG183
D	CYS184
D	SER226
D	PHE353
D	SER354
D	TRP356
D	GLU361
D	TRP447
D	TYR475
D	H4B502
D	KNV503
D	HOH614
D	HOH617
D	HOH655

site_id	AF3
Number of Residues	15
Details	binding site for residue H4B D 502

Chain	Residue
C	TRP445
C	PHE460
C	GLN462
C	GLU463
C	HOH651
D	SER102
D	ARG365
D	ALA446
D	TRP447
D	HEM501
D	HOH601
D	HOH614
D	HOH660
D	HOH697
D	HOH735

site_id	AF4
Number of Residues	10
Details	binding site for residue KNV D 503

Chain	Residue
D	VAL104
D	PRO334
D	VAL336
D	MET339
D	PHE353
D	GLY355
D	TRP356
D	TYR357
D	GLU361
D	HEM501

site_id	AF5
Number of Residues	7
Details	binding site for residue BTB D 504

Chain	Residue
A	SER260
A	ASN374
A	ASP378
D	THR319
D	GLU321
D	GD507
D	HOH731

site_id	AF6
Number of Residues	1
Details	binding site for residue BTB D 505

Chain	Residue
D	GLU298

site_id	AF7
Number of Residues	5
Details	binding site for residue CL D 506

Chain	Residue
D	GLN247
D	TYR357
D	ASN366
D	HOH617
D	HOH721

site_id	AF8
Number of Residues	5
Details	binding site for residue GD D 507

Chain	Residue
A	HOH602
D	THR319
D	GLU321
D	BTB504
D	HOH731

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	8
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	40
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	4
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	4
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

site_id	MCSA3
Number of Residues	4
Details	M-CSA 935

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

site_id	MCSA4
Number of Residues	4
Details	M-CSA 935

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

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