Structure of PDB 4b98 Chain A Binding Site BS01

Receptor Information
>4b98 Chain A (length=441) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APPVSSELNLRAHWMPFSANRNFQKDPRIIVAAEGSWLTDDKGRKVYDSL
SGLWTCGAGHSRKEIQEAVARQLGTLDYSPGFQYGHPLSFQLAEKIAGLL
PGELNHVFFTGSGSECADTSIKMARAYWRLKGQPQKTKLIGRARGYHGVN
VAGTSLGGIGGNRKMFGQLMDVDHLPHTLQPGMAFTRGMAQTGGVELANE
LLKLIELHDASNIAAVIVEPMSGSAGVLVPPVGYLQRLREICDQHNILLI
FDEVITAFGRLGTYSGAEYFGVTPDLMNVAKQVTNGAVPMGAVIASSEIY
DTFMNQALPEHAVEFSHGYTYSAHPVACAAGLAALDILARDNLVQQSAEL
APHFEKGLHGLQGAKNVIDIRNCGLAGAIQIAPRDGDPTVRPFEAGMKLW
QQGFYVRFGGDTLQFGPTFNARPEELDRLFDAVGEALNGIA
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 chain4b98 Chain A Residue 470 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4b98 Structural Studies with Pseudomonas and Chromobacterium [Omega]-Aminotransferases Provide Insights Into Their Differing Substrate Specificity.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		L60 W61 S119 G120 S121 Y153 H154 G155 E226 S231 D259 V261 I262 K288 R414 Q421
Binding residue
(residue number reindexed from 1)		L53 W54 S112 G113 S114 Y146 H147 G148 E219 S224 D252 V254 I255 K281 R407 Q414
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) F17 Y146 E219 D252 I255 K281 Q414
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:4b98, PDBe:4b98, PDBj:4b98
PDBsum4b98
PubMed23519665
UniProtQ9I700|BAUA_PSEAE Beta-alanine--pyruvate aminotransferase (Gene Name=bauA)

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