Structure of PDB 2q7q Chain D Binding Site BS01

Receptor Information

>2q7q Chain D (length=109) Species: 511 (Alcaligenes faecalis)

EVNSCDYWRHCAVDGFLCSCCGGTTTTCPPGSTPSPISWIGTCHNPHDGK
DYLISYHDCCGKTACGRCQCNTQTRERPGYEFFLHNDVNWCMANENSTFH
CTTSVLVGL

Ligand information

• Ligand ID: C2B
• InChI: InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
• InChIKey: YMVFJGSXZNNUDW-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1CN)Cl
  ACDLabs 10.04: Clc1ccc(cc1)CN
  CACTVS 3.341: NCc1ccc(Cl)cc1
• Formula: C7 H8 Cl N
• Name: 1-(4-CHLOROPHENYL)METHANAMINE
• ChEMBL: CHEMBL13218
• ZINC: ZINC000000157594
• PDB chain: 2q7q Chain D Residue 2002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2q7q Isotope effects reveal that para-substituted benzylamines are poor reactivity probes of the quinoprotein mechanism for aromatic amine dehydrogenase.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): D84 X109 V158 N159
• Binding residue (residue number reindexed from 1): D14 X39 V88 N89
• Annotation score: 1
• Binding affinity: MOAD: Kd<5uM

Enzymatic activity

• Catalytic site (original residue number in PDB): C98 L123 T142 S174
• Catalytic site (residue number reindexed from 1): C28 L53 T72 S104
• 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:2q7q, PDBe:2q7q, PDBj:2q7q
• PDBsum: 2q7q
• PubMed: 17636875
• UniProt: P84887|AAUA_ALCFA Aralkylamine dehydrogenase light chain (Gene Name=aauA)