Structure of PDB 6av4 Chain A

Receptor sequence

>6av4A (length=415) Species: 9606 (Homo sapiens)

CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPPEDVATKD
QLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELI
YGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNK
GNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFT
EICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFE
WFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNS
RYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHH
SATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTP
SFEYQPDPWNTHVWK

3D structure

• PDB: 6av4 Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
• Chain: A
• Resolution: 1.867 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): C420 R423 W592 E597
• Catalytic site (residue number reindexed from 1): C113 R116 W285 E290
• 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	W414 C420 G422 F589 G591 W592 E597 W683 F709 Y711	W107 C113 G115 F282 G284 W285 E290 W376 F402 Y404
BS02	H4B	A	S339 R601 V682 W683	S38 R294 V375 W376
BS03	W80	A	Q483 R486 P570 F589 W592 E597	Q176 R179 P263 F282 W285 E290	MOAD: Ki=100nM BindingDB: Ki=100nM
BS04	ZN	A	C331 C336	C30 C35
BS05	H4B	A	F696 H697 Q698 E699	F389 H390 Q391 E392

Gene Ontology

Molecular Function

• GO:0004517 nitric-oxide synthase activity

Biological Process

• GO:0006809 nitric oxide biosynthetic process

External links

• PDB: RCSB:6av4, PDBe:6av4, PDBj:6av4
• PDBsum: 6av4
• PubMed: 29091437
• UniProt: P29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)