Structure of PDB 2hjb Chain A Binding Site BS01

Receptor Information

>2hjb Chain A (length=358) Species: 511 (Alcaligenes faecalis)

EVLTGGHSVSAPQENRIYVMDSVFMHLTESRVHVYDYTNGKFLGMVPTAF
NGHVQVSNDGKKIYTMTTYHERITRGKRSDVVEVWDADKLTFEKEISLPP
KRVQGLNYDGLFRQTTDGKFIVLQNASPATSIGIVDVAKGDYVEDVTAAA
GCWSVIPQPNRPRSFMTICGDGGLLTINLGEDGKVASQSRSKQMFSVKDD
PIFIAPALDKDKAHFVSYYGNVYSADFSGDEVKVDGPWSLLNDEDKAKNW
VPGGYNLVGLHRASGRMYVFMHPDGKEGTHKFPAAEIWVMDTKTKQRVAR
IPGRDALSMTIDQQRNLMLTLDGGNVNVYDISQPEPKLLRTIEGAAEASL
QVQFHPVG

Ligand information

• Ligand ID: PZM
• InChI: InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
• InChIKey: IDPURXSQCKYKIJ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: COc1ccc(cc1)CN
  ACDLabs 10.04: O(c1ccc(cc1)CN)C
  CACTVS 3.341: COc1ccc(CN)cc1
• Formula: C8 H11 N O
• Name: 1-(4-METHOXYPHENYL)METHANAMINE;
  P-METHOXYBENZYLAMINE
• ChEMBL: CHEMBL12720
• ZINC: ZINC000000157596
• PDB chain: 2hjb Chain A Residue 1101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2hjb Isotope effects reveal that para-substituted benzylamines are poor reactivity probes of the quinoprotein mechanism for aromatic amine dehydrogenase.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): F97 L100 F123 N124 Q177 G178
• Binding residue (residue number reindexed from 1): F24 L27 F50 N51 Q104 G105
• Annotation score: 1
• Binding affinity: MOAD: Kd=40.3uM

Enzymatic activity

• Catalytic site (original residue number in PDB): M98
• Catalytic site (residue number reindexed from 1): M25
• Enzyme Commision number: 1.4.9.2: aralkylamine dehydrogenase (azurin).

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity
• GO:0030058 aliphatic amine dehydrogenase activity
• GO:0030059 aralkylamine dehydrogenase (azurin) activity

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:2hjb, PDBe:2hjb, PDBj:2hjb
• PDBsum: 2hjb
• PubMed: 17636875
• UniProt: P84888|AAUB_ALCFA Aralkylamine dehydrogenase heavy chain (Gene Name=aauB)