Structure of PDB 3nlx Chain B

Receptor sequence

>3nlxB (length=411) Species: 10116 (Rattus norvegicus)

RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG

3D structure

• PDB: 3nlx Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
• Chain: B
• Resolution: 1.87 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): C415 R418 W587 E592
• 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	ZN	B	C326 C331	C28 C33
BS02	HEM	B	W409 C415 V416 M570 F584 W587 E592 W678 F704	W102 C108 V109 M263 F277 W280 E285 W371 F397
BS03	H4B	B	S334 R596 V677 W678	S36 R289 V370 W371
BS04	3XB	B	Q478 P565 V567 S585 E592 W678 Y706	Q171 P258 V260 S278 E285 W371 Y399	MOAD: Ki=0.036uM BindingDB: Ki=110nM

Gene Ontology

Molecular Function

• GO:0004517 nitric-oxide synthase activity

Biological Process

• GO:0006809 nitric oxide biosynthetic process

External links

• PDB: RCSB:3nlx, PDBe:3nlx, PDBj:3nlx
• PDBsum: 3nlx
• PubMed: 20843082
• UniProt: P29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)