Structure of PDB 4kcs Chain B

Receptor sequence

>4kcsB (length=405) Species: 9913 (Bos taurus)

KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLPAEQLLS
QARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAK
QAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLR
SAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCI
QHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAA
LGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNI
LEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATV
SFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRY
QPDPW

3D structure

• PDB: 4kcs Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
• Chain: B
• Resolution: 2.05 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): C186 R189 W358 E363
• 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	H4B	B	W447 F462 E465	W370 F385 E388
BS02	ZN	B	C96 C101	C28 C33
BS03	HEM	B	W180 R185 C186 F355 W358 E363 W449 Y477	W103 R108 C109 F278 W281 E286 W372 Y400
BS04	H4B	B	S104 R367 A448 W449	S36 R290 A371 W372
BS05	5H4	B	L107 P336 V338 F355 S356 G357 E363 Y477	L39 P259 V261 F278 S279 G280 E286 Y400	MOAD: Ki=21.7uM BindingDB: Ki=21700nM

Gene Ontology

Molecular Function

• GO:0004517 nitric-oxide synthase activity

Biological Process

• GO:0006809 nitric oxide biosynthetic process

External links

• PDB: RCSB:4kcs, PDBe:4kcs, PDBj:4kcs
• PDBsum: 4kcs
• PubMed: 24447275
• UniProt: P29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)