Structure of PDB 3uwc Chain A Binding Site BS01

Receptor Information
>3uwc Chain A (length=371) Species: 777 (Coxiella burnetii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVPYSYLERQFADIEPYLNDLREFIKTADFTLGAELEKFEKRFAALHNA
PHAIGVGTGTDALAMSFKMLNIGAGDEVITCANTFIASVGAIVQAGATPV
LVDSENGYVIDPEKIEAAITDKTKAIMPVHYTGNIADMPALAKIAKKHNL
HIVEDACQTILGRINDKFVGSWGQFACFSLHPLKNLNVWSDAGVIITHSD
EYAEKLRLYRNHGLINRDVCVEYGINCRMDTIQAVIANRLMNQLETITEK
RRGIAHLYDQSFVDLSEFIDVPVRREGVYHVFHIYVLRVKYRDQLFQYLK
DNGIEVKIHYPIAMHLQPAAKSLGYQQGDFPMAEKHGEAVITLPAHPYLT
EEEINYIIKKVREFYLEKHYN
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 chain3uwc Chain A Residue 377 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uwc Structural genomics for drug design against the pathogen Coxiella burnetii.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G59 T60 F85 A87 D155 C157 Q158 S179 K184
Binding residue
(residue number reindexed from 1)		G59 T60 F85 A87 D155 C157 Q158 S179 K184
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) F85 D155 Q158 H181 K184 D218 R228
Catalytic site (residue number reindexed from 1) F85 D155 Q158 H181 K184 D218 R228
Enzyme Commision number 2.6.1.-
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0000271 polysaccharide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3uwc, PDBe:3uwc, PDBj:3uwc
PDBsum3uwc
PubMed26033498
UniProtB5U8Q1

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