Structure of PDB 2agw Chain B Binding Site BS01

Receptor Information
>2agw Chain B (length=361) 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
LQVQFHPVGGT
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 chain2agw Chain D Residue 3001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2agw Atomic description of an enzyme reaction dominated by proton tunneling
Resolution1.45 Å
Binding residue
(original residue number in PDB)		F97 L100 N124 G178
Binding residue
(residue number reindexed from 1)		F25 L28 N52 G106
Annotation score1
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:2agw, PDBe:2agw, PDBj:2agw
PDBsum2agw
PubMed16614214
UniProtP84888|AAUB_ALCFA Aralkylamine dehydrogenase heavy chain (Gene Name=aauB)

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