Structure of PDB 4bq0 Chain A Binding Site BS01

Receptor Information
>4bq0 Chain A (length=439) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVSSELNLRAHWMPFSANRNFQKDPRIIVAAEGSWLTDDKGRKVYDSLSG
LWTCGAGHSRKEIQEAVARQLGTLDYSPGFQYGHPLSFQLAEKIAGLLPG
ELNHVFFTGSGSECADTSIKMARAYWRLKGQPQKTKLIGRARGYHGVNVA
GTSLGGIGGNRKMFGQLMDVDHLPHTLQPGMAFTRGMAQTGGVELANELL
KLIELHDASNIAAVIVEPMSGSAGVLVPPVGYLQRLREICDQHNILLIFD
EVITAFGRLGTYSGAEYFGVTPDLMNVAKQVTNGAVPMGAVIASSEIYDT
FMNQALPEHAVEFSHGYTYSAHPVACAAGLAALDILARDNLVQQSAELAP
HFEKGLHGLQGAKNVIDIRNCGLAGAIQIAPRDGDPTVRPFEAGMKLWQQ
GFYVRFGGDTLQFGPTFNARPEELDRLFDAVGEALNGIA
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 chain4bq0 Chain A Residue 1450 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bq0 Space-Group and Origin Ambiguity in Macromolecular Structures with Pseudo-Symmetry and its Treatment with the Program Zanuda.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		S119 G120 S121 Y153 H154 G155 E226 D259 V261 I262 K288
Binding residue
(residue number reindexed from 1)		S110 G111 S112 Y144 H145 G146 E217 D250 V252 I253 K279
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F24 Y153 E226 D259 I262 K288 Q421
Catalytic site (residue number reindexed from 1) F15 Y144 E217 D250 I253 K279 Q412
Enzyme Commision number 2.6.1.18: beta-alanine--pyruvate transaminase.
Gene Ontology
Molecular Function
GO:0004015 adenosylmethionine-8-amino-7-oxononanoate transaminase activity
GO:0008483 transaminase activity
GO:0016223 beta-alanine:pyruvate transaminase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0009102 biotin biosynthetic process
GO:0019483 beta-alanine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bq0, PDBe:4bq0, PDBj:4bq0
PDBsum4bq0
PubMed25195756
UniProtQ9I700|BAUA_PSEAE Beta-alanine--pyruvate aminotransferase (Gene Name=bauA)

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