Structure of PDB 4d2y Chain A

Receptor sequence

>4d2yA (length=407) Species: 10116 (Rattus norvegicus)

RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW

3D structure

• PDB: 4d2y Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
• Chain: A
• Resolution: 1.981 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): C415 R418 W587 E592
• Catalytic site (residue number reindexed from 1): C106 R109 W278 E283
• 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 G417 F584 G586 W587 E592 W678 F704 Y706	W100 R105 C106 V107 G108 F275 G277 W278 E283 W369 F395 Y397
BS02	H4B	A	S334 R596 V677 W678	S36 R287 V368 W369
BS03	L5Z	A	M336 Q478 P565 V567	M38 Q169 P256 V258	MOAD: Ki=0.018uM
BS04	ZN	A	C326 C331	C28 C33
BS05	H4B	A	F691 Q693 E694	F382 Q384 E385

Gene Ontology

Molecular Function

• GO:0004517 nitric-oxide synthase activity

Biological Process

• GO:0006809 nitric oxide biosynthetic process

External links

• PDB: RCSB:4d2y, PDBe:4d2y, PDBj:4d2y
• PDBsum: 4d2y
• PubMed: 25489882
• UniProt: P29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)