Structure of PDB 2hj4 Chain A Binding Site BS02

Receptor Information

>2hj4 Chain A (length=357) Species: 511 (Alcaligenes faecalis)

EVLTGGHSVSAPQENRIYVMDSVFMHLTESRVHVYDYTNGKFLGMVPTAF
NGHVQVSNDGKKIYTMTTYHERITRGKRSDVVEVWDADKLTFEKEISLPP
KRVQGLNYDGLFRQTTDGKFIVLQNASPATSIGIVDVAKGDYVEDVTAAA
GCWSVIPQPNRPRSFMTICGDGGLLTINLGEDGKVASQSRSKQMFSVKDD
PIFIAPALDKDKAHFVSYYGNVYSADFSGDEVKVDGPWSLLNDEDKAKNW
VPGGYNLVGLHRASGRMYVFMHPDGKEGTHKFPAAEIWVMDTKTKQRVAR
IPGRDALSMTIDQQRNLMLTLDGGNVNVYDISQPEPKLLRTIEGAAEASL
QVQFHPV

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 A Residue 1203

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): F123 N124 G178
• Binding residue (residue number reindexed from 1): F50 N51 G105
• Annotation score: 1
• Binding affinity: MOAD: Kd=4.29uM

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:2hj4, PDBe:2hj4, PDBj:2hj4
• PDBsum: 2hj4
• PubMed: 17636875
• UniProt: P84888|AAUB_ALCFA Aralkylamine dehydrogenase heavy chain (Gene Name=aauB)