Structure of PDB 4r2n Chain B Binding Site BS01

Receptor Information
>4r2n Chain B (length=353) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTARLRPELAGLPVYVPGKTVPGAIKLASNETVFGPLPSVRAAIDRATDT
VNRYPDNGCVQLKAALARHLGPDFAPEHVAVGCGSVSLCQQLVQVTASVG
DEVVFGWRSFELYPPQVRVAGAIPIQVPLTDHTFDLYAMLATVTDRTRLI
FVCNPNNPTSTVVGPDALARFVEAVPAHILIAIDEAYVEYIRDGMRPDSL
GLVRAHNNVVVLRTFSKAYGLAGLRIGYAIGHPDVITALDKVYVPFTVSS
IGQAAAIASLDAADELLARTDTVVAERARVSAELRAAGFTLPPSQANFVW
LPLGSRTQDFVEQAADARIVVRPYGTDGVRVTVAAPEENDAFLRFARRWR
SDQ
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain4r2n Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r2n Crystal structures of Mycobacterium tuberculosis HspAT and ArAT reveal structural basis of their distinct substrate specificities
Resolution1.98 Å
Binding residue
(original residue number in PDB)		G84 S85 V86 F110 N157 D184 A186 Y187 T214 S216 K217 R225
Binding residue
(residue number reindexed from 1)		G84 S85 V86 F110 N157 D184 A186 Y187 T214 S216 K217 R225
Annotation score1
Enzymatic activity
Enzyme Commision number 2.6.1.-
Gene Ontology
Molecular Function
GO:0004400 histidinol-phosphate transaminase activity
GO:0008483 transaminase activity
GO:0016740 transferase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0000105 L-histidine biosynthetic process
GO:0009058 biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4r2n, PDBe:4r2n, PDBj:4r2n
PDBsum4r2n
PubMed26738801
UniProtP9WML5|PATR_MYCTU Putative phenylalanine aminotransferase (Gene Name=pat)

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