Structure of PDB 2hj4 Chain D Binding Site BS01

Receptor Information

>2hj4 Chain D (length=109) Species: 511 (Alcaligenes faecalis)

EVNSCDYWRHCAVDGFLCSCCGGTTTTCPPGSTPSPISWIGTCHNPHDGK
DYLISYHDCCGKTACGRCQCNTQTRERPGYEFFLHNDVNWCMANENSTFH
CTTSVLVGL

Ligand information

• Ligand ID: PNZ
• InChI: InChI=1S/C7H8N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2
• InChIKey: ODVBBZFQPGORMJ-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: [O-][N+](=O)c1ccc(cc1)CN
  CACTVS 3.341: NCc1ccc(cc1)[N+]([O-])=O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1CN)[N+](=O)[O-]
• Formula: C7 H8 N2 O2
• Name: P-NITRO-BENZYLAMINE
• ChEMBL: CHEMBL1235374
• ZINC: ZINC000001703646
• PDB chain: 2hj4 Chain D Residue 1201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2hj4 Isotope effects reveal that para-substituted benzylamines are poor reactivity probes of the quinoprotein mechanism for aromatic amine dehydrogenase.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): D84 X109 N159
• Binding residue (residue number reindexed from 1): D14 X39 N89
• Annotation score: 1
• Binding affinity: MOAD: Kd=4.29uM
  PDBbind-CN: -logKd/Ki=5.37,Kd=4.29uM

Enzymatic activity

• Catalytic site (original residue number in PDB): W109 A134 F153
• Catalytic site (residue number reindexed from 1): W39 A64 F83
• Enzyme Commision number: 1.4.9.2: aralkylamine dehydrogenase (azurin).

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity
• GO:0016638 oxidoreductase activity, acting on the CH-NH2 group of donors
• GO:0030059 aralkylamine dehydrogenase (azurin) activity

Biological Process

• GO:0009308 amine metabolic process

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:2hj4, PDBe:2hj4, PDBj:2hj4
• PDBsum: 2hj4
• PubMed: 17636875
• UniProt: P84887|AAUA_ALCFA Aralkylamine dehydrogenase light chain (Gene Name=aauA)