Structure of PDB 3nle Chain B Binding Site BS02

Receptor Information

>3nle Chain B (length=401) Species: 9913 (Bos taurus)

KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPAEQLLSQARD
FINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWR
NAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAIT
VFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGW
TPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLR
WYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDV
AVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMK
HLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDP
W

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: 3nle Chain A Residue 900

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3nle Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): C96 C101
• Binding residue (residue number reindexed from 1): C28 C33
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C186 R189 W358 E363
• Catalytic site (residue number reindexed from 1): C105 R108 W277 E282
• 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:3nle, PDBe:3nle, PDBj:3nle
• PDBsum: 3nle
• PubMed: 20958055
• UniProt: P29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)