Structure of PDB 6auy Chain B

Receptor sequence

>6auyB (length=409) Species: 9606 (Homo sapiens)

RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSATKDQLFPL
AKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVW

3D structure

• PDB: 6auy Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
• Chain: B
• Resolution: 1.92 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): C420 R423 W592 E597
• Catalytic site (residue number reindexed from 1): C108 R111 W280 E285
• 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 Q698 E699	F384 Q386 E387
BS02	ZN	B	C331 C336	C28 C33
BS03	HEM	B	W414 R419 C420 F589 W592 E597 W683 F709 Y711	W102 R107 C108 F277 W280 E285 W371 F397 Y399
BS04	H4B	B	S339 R601 V682 W683	S36 R289 V370 W371
BS05	BYJ	B	P570 V572 N574 F589 W592 E597 Y711	P258 V260 N262 F277 W280 E285 Y399	MOAD: Ki=55nM BindingDB: Ki=55nM

Gene Ontology

Molecular Function

• GO:0004517 nitric-oxide synthase activity

Biological Process

• GO:0006809 nitric oxide biosynthetic process

External links

• PDB: RCSB:6auy, PDBe:6auy, PDBj:6auy
• PDBsum: 6auy
• PubMed: 29091437
• UniProt: P29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)