Structure of PDB 2iuq Chain A Binding Site BS01

Receptor Information
>2iuq 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]
REVLTGGHSVSAPQENRIYVMDSVFMHLTESRVHVYDYTNGKFLGMVPTA
FNGHVQVSNDGKKIYTMTTYHERITRGKRSDVVEVWDADKLTFEKEISLP
PKRVQGLNYDGLFRQTTDGKFIVLQNASPATSIGIVDVAKGDYVEDVTAA
AGCWSVIPQPNRPRSFMTICGDGGLLTINLGEDGKVASQSRSKQMFSVKD
DPIFIAPALDKDKAHFVSYYGNVYSADFSGDEVKVDGPWSLLNDEDKAKN
WVPGGYNLVGLHRASGRMYVFMHPDGKEGTHKFPAAEIWVMDTKTKQRVA
RIPGRDALSMTIDQQRNLMLTLDGGNVNVYDISQPEPKLLRTIEGAAEAS
LQVQFHPVGG
Ligand information
Ligand IDTSS
InChIInChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
InChIKeyAPJYDQYYACXCRM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCc1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CCN
ACDLabs 10.04c1cccc2c1c(cn2)CCN
FormulaC10 H12 N2
Name2-(1H-INDOL-3-YL)ETHANAMINE;
TRYPTAMINE
ChEMBLCHEMBL6640
DrugBankDB08653
ZINCZINC000000120144
PDB chain2iuq Chain A Residue 1433 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2iuq Atomic Level Insight Into the Oxidative Half-Reaction of Aromatic Amine Dehydrogenase.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F97 L100 N124 G178 L179
Binding residue
(residue number reindexed from 1)		F25 L28 N52 G106 L107
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F123
Catalytic site (residue number reindexed from 1) F51
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:2iuq, PDBe:2iuq, PDBj:2iuq
PDBsum2iuq
PubMed17005560
UniProtP84888|AAUB_ALCFA Aralkylamine dehydrogenase heavy chain (Gene Name=aauB)

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