Structure of PDB 3ufr Chain B

Receptor sequence

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

RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG

3D structure

• PDB: 3ufr Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
• Chain: B
• Resolution: 2.097 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	H4B	B	F691 Q693 E694	F384 Q386 E387
BS02	ZN	B	C326 C331	C28 C33
BS03	HEM	B	W409 C415 F584 S585 W587 E592 W678 F704 Y706	W102 C108 F277 S278 W280 E285 W371 F397 Y399
BS04	H4B	B	S334 M336 R596 V677 W678	S36 M38 R289 V370 W371
BS05	H5W	B	M336 Q478 P565 V567 S585 G586 W587 E592 Y706	M38 Q171 P258 V260 S278 G279 W280 E285 Y399	MOAD: Ki=0.637uM

Gene Ontology

Molecular Function

• GO:0004517 nitric-oxide synthase activity

Biological Process

• GO:0006809 nitric oxide biosynthetic process

External links

• PDB: RCSB:3ufr, PDBe:3ufr, PDBj:3ufr
• PDBsum: 3ufr
• PubMed: 22731813
• UniProt: P29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)