Structure of PDB 4uug Chain A Binding Site BS01

Receptor Information
>4uug Chain A (length=320) Species: 330879 (Aspergillus fumigatus Af293) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASMDKVFSGYYARQKLLERSDNPFSKGIAYVEGKLVLPSDARIPLLDEGF
MHSDLTYDVISVWDGRFFRLDDHLQRILESCDKMRLKFPLALSSVKNILA
EMVAKSGIRDAFVEVIVTRGLTGVRGSKPEDLYNNNIYLLVLPYIWVMAP
ENQLHGGEAIITRTVRRTPPGAFDPTIKNLQWGDLTKGLFEAMDRGATYP
FLTDGDTNLTEGSGFNIVLVKNGIIYTPDRGVLRGITRKSVIDVARANSI
DIRLEVVPVEQAYHSDEIFMCTTAGGIMPITLLDGQPVNDGQVGPITKKI
WDGYWEMHYNPAYSFPVDYG
Ligand information
Ligand IDPXG
InChIInChI=1S/C15H17N2O7P/c1-9-14(18)13(11(6-16-9)8-24-25(21,22)23)7-17-12-4-2-3-10(5-12)15(19)20/h2-6,17-18H,7-8H2,1H3,(H,19,20)(H2,21,22,23)
InChIKeyWSOQXCGRIUHULI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c1cc(ccc1)NCc2c(cnc(c2O)C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cccc(c2)C(=O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNc2cccc(c2)C(O)=O)c1O
FormulaC15 H17 N2 O7 P
Name3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID
ChEMBL
DrugBank
ZINC
PDB chain4uug Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uug Structural and Biochemical Characterization of the Dual Substrate Recognition of the (R)-Selective Amine Transaminase from Aspergillus Fumigatus
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R77 K179 E212 G215 F216 N217 L234 G236 I237 T238 T273 T274 A275
Binding residue
(residue number reindexed from 1)		R76 K178 E211 G214 F215 N216 L233 G235 I236 T237 T272 T273 A274
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y58 K179 E212 L234
Catalytic site (residue number reindexed from 1) Y57 K178 E211 L233
Enzyme Commision number 2.6.1.-
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008483 transaminase activity
Biological Process
GO:0019752 carboxylic acid metabolic process
GO:0046394 carboxylic acid biosynthetic process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4uug, PDBe:4uug, PDBj:4uug
PDBsum4uug
PubMed25400251
UniProtQ4WH08

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