Structure of PDB 1zzr Chain A Binding Site BS05

Receptor Information

>1zzr Chain A (length=407) Species: 10116 (Rattus norvegicus)

RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIVLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW

Ligand information

• Ligand ID: TFA
• InChI: InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
• InChIKey: DTQVDTLACAAQTR-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: FC(F)(F)C(=O)O
  CACTVS 3.370: OC(=O)C(F)(F)F
  OpenEye OEToolkits 1.7.0: C(=O)(C(F)(F)F)O
• Formula: C2 H F3 O2
• Name: trifluoroacetic acid
• ChEMBL: CHEMBL506259
• ZINC: ZINC000003860798
• PDB chain: 1zzr Chain A Residue 865

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1zzr Exploring the Binding Conformations of Bulkier Dipeptide Amide Inhibitors in Constitutive Nitric Oxide Synthases.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): W587 V649
• Binding residue (residue number reindexed from 1): W278 V340
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C415 R418 W587 E592
• Catalytic site (residue number reindexed from 1): C106 R109 W278 E283
• Enzyme Commision number: 1.14.13.39: nitric-oxide synthase (NADPH).

Gene Ontology

Molecular Function

• GO:0004517 nitric-oxide synthase activity
• GO:0020037 heme binding

Biological Process

• GO:0006809 nitric oxide biosynthetic process

External links

• PDB: RCSB:1zzr, PDBe:1zzr, PDBj:1zzr
• PDBsum: 1zzr
• PubMed: 16285725
• UniProt: P29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)