Structure of PDB 4nos Chain C Binding Site BS04

Receptor Information

>4nos Chain C (length=420) Species: 9606 (Homo sapiens)

RHVRIKNWGSGMTFQDTLHHKAKGILTCRSKSCLGSIMTPKSLTRGPRDK
PTPPDELLPQAIEFVNQYYGSFKEAKIEEHLARVEAVTKEIETTGTYQLT
GDELIFATKQAWRNAPRCIGRIQWSNLQVFDARSCSTAREMFEHICRHVR
YSTNNGNIRSAITVFPQRSDGKHDFRVWNAQLIRYAGYQMPDGSIRGDPA
NVEFTQLCIDLGWKPKYGRFDVVPLVLQANGRDPELFEIPPDLVLEVAME
HPKYEWFRELELKWYALPAVANMLLEVGGLEFPGCPFNGWYMGTEIGVRD
FCDVQRYNILEEVGRRMGLETHKLASLWKDQAVVEINIAVIHSFQKQNVT
IMDHHSAAESFMKYMQNEYRSRGGCPADWIWLVPPMSGSITPVFHQEMLN
YVLSPFYYYQVEAWKTHVWQ

Ligand information

• Ligand ID: ITU
• InChI: InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
• InChIKey: VFIZBHJTOHUOEK-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCSC(=N)N
  CACTVS 3.341: CCSC(N)=N
  ACDLabs 10.04: [N@H]=C(SCC)N
• Formula: C3 H8 N2 S
• Name: ETHYLISOTHIOUREA
• ChEMBL: CHEMBL321691
• DrugBank: DB02234
• ZINC: ZINC000003806245
• PDB chain: 4nos Chain C Residue 2012

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4nos Structural characterization of nitric oxide synthase isoforms reveals striking active-site conservation.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): P350 V352 F369 E377
• Binding residue (residue number reindexed from 1): P268 V270 F287 E295
• Annotation score: 1
• Binding affinity: MOAD: Ki=19nM
  BindingDB: IC50=160nM

Enzymatic activity

• Catalytic site (original residue number in PDB): C200 R203 W372 E377
• Catalytic site (residue number reindexed from 1): C118 R121 W290 E295
• 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:4nos, PDBe:4nos, PDBj:4nos
• PDBsum: 4nos
• PubMed: 10074942
• UniProt: P35228|NOS2_HUMAN Nitric oxide synthase, inducible (Gene Name=NOS2)