Structure of PDB 6ngl Chain B

Receptor sequence

>6nglB (length=420) Species: 10116 (Rattus norvegicus)

RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDV
RTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKD
TELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKY
ATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPAN
VQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRH
PKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDY
CDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTI
VDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNY
RLTPSFEYQPDPWNTHVWKG

3D structure

• PDB: 6ngl Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
• Chain: B
• Resolution: 1.83 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): C415 R418 W587 E592
• Catalytic site (residue number reindexed from 1): C117 R120 W289 E294
• Enzyme Commision number: 1.14.13.39: nitric-oxide synthase (NADPH).

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	H4B	B	F691 H692 Q693 E694	F393 H394 Q395 E396
BS02	ZN	B	C326 C331	C28 C33
BS03	HEM	B	H341 W409 R414 C415 F584 W587 E592 W678 F704 Y706	H43 W111 R116 C117 F286 W289 E294 W380 F406 Y408
BS04	H4B	B	S334 R596 V677 W678	S36 R298 V379 W380
BS05	KMA	B	P565 V567 M570 F584 S585 W587 E592 Y706	P267 V269 M272 F286 S287 W289 E294 Y408	MOAD: Ki=31nM BindingDB: Ki=31nM

Gene Ontology

Molecular Function

• GO:0004517 nitric-oxide synthase activity

Biological Process

• GO:0006809 nitric oxide biosynthetic process

External links

• PDB: RCSB:6ngl, PDBe:6ngl, PDBj:6ngl
• PDBsum: 6ngl
• PubMed: 30802056
• UniProt: P29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)