Structure of PDB 6ngi Chain B Binding Site BS03

Receptor Information

>6ngi Chain B (length=414) Species: 9606 (Homo sapiens)

RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSPEDVATKDQ
LFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIY
GAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKG
NLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTE
ICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEW
FKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSR
YNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHS
ATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPS
FEYQPDPWNTHVWK

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: 6ngi Chain B Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ngi Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): C331 C336
• Binding residue (residue number reindexed from 1): C28 C33
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C420 R423 W592 E597
• Catalytic site (residue number reindexed from 1): C112 R115 W284 E289
• 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:6ngi, PDBe:6ngi, PDBj:6ngi
• PDBsum: 6ngi
• PubMed: 30802056
• UniProt: P29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)