Structure of PDB 5unw Chain A

Receptor sequence

>5unwA (length=410) Species: 10116 (Rattus norvegicus)

RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPDVRTKDQLFP
LAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAK
HAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLR
SAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICI
QQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKD
LGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNI
LEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATE
SFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEY
QPDPWNTHVW

3D structure

• PDB: 5unw Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
• Chain: A
• Resolution: 2.044 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): C415 R418 W587 E592
• Catalytic site (residue number reindexed from 1): C109 R112 W281 E286
• 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	HEM	A	W409 R414 C415 V416 F584 W587 E592 W678 F704 Y706	W103 R108 C109 V110 F278 W281 E286 W372 F398 Y400
BS02	H4B	A	S334 R596 V677 W678	S36 R290 V371 W372
BS03	8F7	A	V567 F584 W587 E592 Y706	V261 F278 W281 E286 Y400	MOAD: Ki=0.036uM
BS04	ZN	A	C326 C331	C28 C33
BS05	H4B	A	F691 H692 Q693 E694	F385 H386 Q387 E388

Gene Ontology

Molecular Function

• GO:0004517 nitric-oxide synthase activity

Biological Process

• GO:0006809 nitric oxide biosynthetic process

External links

• PDB: RCSB:5unw, PDBe:5unw, PDBj:5unw
• PDBsum: 5unw
• PubMed: 28422508
• UniProt: P29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)