Structure of PDB 2c81 Chain A Binding Site BS01

Receptor Information
>2c81 Chain A (length=408) Species: 1397 (Niallia circulans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WPEWPQHSDRTRRKIEEVFQSNRWAISGYWTGEESMERKFAKAFADFNGV
PYCVPTTSGSTALMLALEALGIGEGDEVIVPSLTWIATATAVLNVNALPV
FVDVEADTYCIDPQLIKSAITDKTKAIIPVHLFGSMANMDEINEIAQEHN
LFVIEDCAQSHGSVWNNQRAGTIGDIGAFSCQQGKVLTAGEGGIIVTKNP
RLFELIQQLRADSRVYCDDSSELMHGDMQLVKKGDIQGSNYCLSEFQSAI
LLDQLQELDDKNAIREKNAMFLNDALSKIDGIKVMKRPPQVSRQTYYGYV
FRFDPVKFGGLNADQFCEILREKLNMGTFYLHPPYLPVHKNPLFCPWTKN
RYLKSVRKTEAYWRGLHYPVSERASGQSIVIHHAILLAEPSHLSLLVDAV
AELARKFC
Ligand information
Ligand IDPMP
InChIInChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
InChIKeyZMJGSOSNSPKHNH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CN)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN)c1O
FormulaC8 H13 N2 O5 P
Name4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE;
PYRIDOXAMINE-5'-PHOSPHATE
ChEMBLCHEMBL1235353
DrugBankDB02142
ZINCZINC000001532708
PDB chain2c81 Chain A Residue 1416 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2c81 Crystal structures of the PLP- and PMP-bound forms of BtrR, a dual functional aminotransferase involved in butirosin biosynthesis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S65 G66 S67 W92 D163 A165 Q166 S187 K192 C415
Binding residue
(residue number reindexed from 1)		S58 G59 S60 W85 D156 A158 Q159 S180 K185 C408
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) W92 D163 Q166 Q189 K192 D225 K239 C249
Catalytic site (residue number reindexed from 1) W85 D156 Q159 Q182 K185 D218 K232 C242
Enzyme Commision number 2.6.1.100: L-glutamine:2-deoxy-scyllo-inosose aminotransferase.
2.6.1.101: L-glutamine:3-amino-2,3-dideoxy-scyllo-inosose aminotransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0000271 polysaccharide biosynthetic process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2c81, PDBe:2c81, PDBj:2c81
PDBsum2c81
PubMed16894611
UniProtQ8G8Y2|GLDSA_NIACI L-glutamine:2-deoxy-scyllo-inosose aminotransferase (Gene Name=btrR)

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