Structure of PDB 6ngl Chain A

Receptor sequence

>6nglA (length=414) Species: 10116 (Rattus norvegicus)

RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRVRTKD
QLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELI
YGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNK
GNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFT
EICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFD
WFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNS
RYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHH
SATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTP
SFEYQPDPWNTHVW

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: A
• Resolution: 1.83 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): C415 R418 W587 E592
• Catalytic site (residue number reindexed from 1): C113 R116 W285 E290
• 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	HEM	A	H341 W409 R414 C415 F584 W587 E592 W678 F704 Y706	H43 W107 R112 C113 F282 W285 E290 W376 F402 Y404
BS02	H4B	A	S334 R596 V677 W678	S36 R294 V375 W376
BS03	KMA	A	M336 P565 V567 F584 S585 W587 E592	M38 P263 V265 F282 S283 W285 E290	MOAD: Ki=31nM BindingDB: Ki=31nM
BS04	ZN	A	C326 C331	C28 C33
BS05	H4B	A	F691 E694	F389 E392

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)