Structure of PDB 6ngv Chain B

Receptor sequence

>6ngvB (length=417) Species: 10116 (Rattus norvegicus)

RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKVRTK
DQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTEL
IYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATN
KGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQF
TEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKF
DWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDN
SRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDH
HSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLT
PSFEYQPDPWNTHVWKG

3D structure

• PDB: 6ngv Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
• Chain: B
• Resolution: 1.829 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): C415 R418 W587 E592
• Catalytic site (residue number reindexed from 1): C114 R117 W286 E291
• 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 H692 Q693 E694	F390 H391 Q392 E393
BS02	ZN	B	C326 C331	C28 C33
BS03	HEM	B	H341 W409 A412 R414 C415 F584 W587 E592 W678 F704 Y706	H43 W108 A111 R113 C114 F283 W286 E291 W377 F403 Y405
BS04	H4B	B	S334 R596 V677 W678	S36 R295 V376 W377
BS05	KMM	B	P565 V567 S585 W587 E592 Y706	P264 V266 S284 W286 E291 Y405	MOAD: Ki=47nM BindingDB: Ki=47nM

Gene Ontology

Molecular Function

• GO:0004517 nitric-oxide synthase activity

Biological Process

• GO:0006809 nitric oxide biosynthetic process

External links

• PDB: RCSB:6ngv, PDBe:6ngv, PDBj:6ngv
• PDBsum: 6ngv
• PubMed: 30802056
• UniProt: P29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)