Structure of PDB 6ng1 Chain A

Receptor sequence

>6ng1A (length=413) Species: 9606 (Homo sapiens)

CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPDVATKDQL
FPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYG
AKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGN
LRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEI
CIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWF
KDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRY
NILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSA
TESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSF
EYQPDPWNTHVWK

3D structure

• PDB: 6ng1 Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
• Chain: A
• Resolution: 2.15 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): C420 R423 W592 E597
• Catalytic site (residue number reindexed from 1): C111 R114 W283 E288
• 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	W414 C420 V421 G422 F589 W592 E597 W683 F709 Y711	W105 C111 V112 G113 F280 W283 E288 W374 F400 Y402
BS02	H4B	A	S339 R601 V682 W683	S38 R292 V373 W374
BS03	KLY	A	Q483 R486 P570 V572 F589 W592 Y593 E597	Q174 R177 P261 V263 F280 W283 Y284 E288	MOAD: Ki=58nM BindingDB: Ki=58nM
BS04	ZN	A	C331 C336	C30 C35
BS05	H4B	A	F696 H697 E699	F387 H388 E390

Gene Ontology

Molecular Function

• GO:0004517 nitric-oxide synthase activity

Biological Process

• GO:0006809 nitric oxide biosynthetic process

External links

• PDB: RCSB:6ng1, PDBe:6ng1, PDBj:6ng1
• PDBsum: 6ng1
• PubMed: 30802056
• UniProt: P29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)