Structure of PDB 6ng6 Chain B

Receptor sequence

>6ng6B (length=408) Species: 9606 (Homo sapiens)

RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPATKDQLFPLA
KEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHA
WRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSA
ITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQ
GWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLG
LKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILE
EVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESF
IKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQP
DPWNTHVW

3D structure

• PDB: 6ng6 Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
• Chain: B
• Resolution: 2.044 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): C420 R423 W592 E597
• Catalytic site (residue number reindexed from 1): C107 R110 W279 E284
• 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	F696 H697 Q698 E699	F383 H384 Q385 E386
BS02	ZN	B	C331 C336	C28 C33
BS03	HEM	B	W414 R419 C420 M575 F589 W592 E597 W683 F709 Y711	W101 R106 C107 M262 F276 W279 E284 W370 F396 Y398
BS04	H4B	B	S339 R601 V682 W683	S36 R288 V369 W370
BS05	KL4	B	Q483 P570 V572 F589 S590 W592 Y593 E597 R601 D602	Q170 P257 V259 F276 S277 W279 Y280 E284 R288 D289	MOAD: Ki=59nM BindingDB: Ki=59nM

Gene Ontology

Molecular Function

• GO:0004517 nitric-oxide synthase activity

Biological Process

• GO:0006809 nitric oxide biosynthetic process

External links

• PDB: RCSB:6ng6, PDBe:6ng6, PDBj:6ng6
• PDBsum: 6ng6
• PubMed: 30802056
• UniProt: P29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)