Structure of PDB 2hkr Chain A Binding Site BS01

Receptor Information
>2hkr Chain A (length=360) Species: 511 (Alcaligenes faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVLTGGHSVSAPQENRIYVMDSVFMHLTESRVHVYDYTNGKFLGMVPTAF
NGHVQVSNDGKKIYTMTTYHERITRGKRSDVVEVWDADKLTFEKEISLPP
KRVQGLNYDGLFRQTTDGKFIVLQNASPATSIGIVDVAKGDYVEDVTAAA
GCWSVIPQPNRPRSFMTICGDGGLLTINLGEDGKVASQSRSKQMFSVKDD
PIFIAPALDKDKAHFVSYYGNVYSADFSGDEVKVDGPWSLLNDEDKAKNW
VPGGYNLVGLHRASGRMYVFMHPDGKEGTHKFPAAEIWVMDTKTKQRVAR
IPGRDALSMTIDQQRNLMLTLDGGNVNVYDISQPEPKLLRTIEGAAEASL
QVQFHPVGGT
Ligand information
Ligand IDZHZ
InChIInChI=1S/C9H11NO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)
InChIKeyOLKQIWCQICCYQS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1)CC(=O)N
ACDLabs 10.04O=C(N)Cc1ccc(OC)cc1
CACTVS 3.341COc1ccc(CC(N)=O)cc1
FormulaC9 H11 N O2
Name2-(4-METHOXYPHENYL)ACETAMIDE
ChEMBLCHEMBL157604
DrugBankDB08767
ZINCZINC000000156551
PDB chain2hkr Chain H Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hkr Structure-reactivity correlations and kinetic isotope effects in aromatic amine dehydrogenase
Resolution1.4 Å
Binding residue
(original residue number in PDB)		N124 G178
Binding residue
(residue number reindexed from 1)		N51 G105
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y110
Catalytic site (residue number reindexed from 1) Y37
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:2hkr, PDBe:2hkr, PDBj:2hkr
PDBsum2hkr
PubMed
UniProtP84888|AAUB_ALCFA Aralkylamine dehydrogenase heavy chain (Gene Name=aauB)

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