Structure of PDB 2hj4 Chain B Binding Site BS02

Receptor Information
>2hj4 Chain B (length=358) Species: 511 (Alcaligenes faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REVLTGGHSVSAPQENRIYVMDSVFMHLTESRVHVYDYTNGKFLGMVPTA
FNGHVQVSNDGKKIYTMTTYHERITRGKRSDVVEVWDADKLTFEKEISLP
PKRVQGLNYDGLFRQTTDGKFIVLQNASPATSIGIVDVAKGDYVEDVTAA
AGCWSVIPQPNRPRSFMTICGDGGLLTINLGEDGKVASQSRSKQMFSVKD
DPIFIAPALDKDKAHFVSYYGNVYSADFSGDEVKVDGPWSLLNDEDKAKN
WVPGGYNLVGLHRASGRMYVFMHPDGKEGTHKFPAAEIWVMDTKTKQRVA
RIPGRDALSMTIDQQRNLMLTLDGGNVNVYDISQPEPKLLRTIEGAAEAS
LQVQFHPV
Ligand information
Ligand IDPNZ
InChIInChI=1S/C7H8N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2
InChIKeyODVBBZFQPGORMJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c1ccc(cc1)CN
CACTVS 3.341NCc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CN)[N+](=O)[O-]
FormulaC7 H8 N2 O2
NameP-NITRO-BENZYLAMINE
ChEMBLCHEMBL1235374
DrugBank
ZINCZINC000001703646
PDB chain2hj4 Chain D Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hj4 Isotope effects reveal that para-substituted benzylamines are poor reactivity probes of the quinoprotein mechanism for aromatic amine dehydrogenase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y328 L380 A421 L423
Binding residue
(residue number reindexed from 1)		Y256 L308 A349 L351
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.37,Kd=4.29uM
Enzymatic activity
Catalytic site (original residue number in PDB) M98
Catalytic site (residue number reindexed from 1) M26
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

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Molecular Function
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Cellular Component
External links
PDB RCSB:2hj4, PDBe:2hj4, PDBj:2hj4
PDBsum2hj4
PubMed17636875
UniProtP84888|AAUB_ALCFA Aralkylamine dehydrogenase heavy chain (Gene Name=aauB)

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