Structure of PDB 6ng6 Chain A Binding Site BS04

Receptor Information

>6ng6 Chain A (length=413) Species: 9606 (Homo sapiens)

CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPDVATKDQL
FPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYG
AKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGN
LRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEI
CIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWF
KDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRY
NILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSA
TESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSF
EYQPDPWNTHVWK

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 6ng6 Chain B Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ng6 Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
• Resolution: 2.044 Å
• Binding residue (original residue number in PDB): C331 C336
• Binding residue (residue number reindexed from 1): C30 C35
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C420 R423 W592 E597
• Catalytic site (residue number reindexed from 1): C111 R114 W283 E288
• Enzyme Commision number: 1.14.13.39: nitric-oxide synthase (NADPH).

Gene Ontology

Molecular Function

• GO:0004517 nitric-oxide synthase activity

Biological Process

• GO:0006809 nitric oxide biosynthetic process

External links

• PDB: RCSB:6ng6, PDBe:6ng6, PDBj:6ng6
• PDBsum: 6ng6
• PubMed: 30802056
• UniProt: P29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)