Structure of PDB 4caq Chain B

Receptor sequence

>4caqB (length=411) Species: 10116 (Rattus norvegicus)

RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG

3D structure

• PDB: 4caq Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
• Chain: B
• Resolution: 1.95 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	W676 F691 Q693 E694	W369 F384 Q386 E387
BS02	ZN	B	C326 C331	C28 C33
BS03	HEM	B	W409 C415 F584 W587 E592 W678 F704 Y706	W102 C108 F277 W280 E285 W371 F397 Y399
BS04	H4B	B	S334 M336 R596 V677 W678	S36 M38 R289 V370 W371
BS05	M68	B	M336 V567 W587 E592 Y706	M38 V260 W280 E285 Y399	MOAD: Ki=0.066uM BindingDB: Ki=66nM

Gene Ontology

Molecular Function

• GO:0004517 nitric-oxide synthase activity

Biological Process

• GO:0006809 nitric oxide biosynthetic process

External links

• PDB: RCSB:4caq, PDBe:4caq, PDBj:4caq
• PDBsum: 4caq
• PubMed: 24472039
• UniProt: P29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)