Structure of PDB 4b98 Chain B Binding Site BS02

Receptor Information
>4b98 Chain B (length=440) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPVSSELNLRAHWMPFSANRNFQKDPRIIVAAEGSWLTDDKGRKVYDSLS
GLWTCGAGHSRKEIQEAVARQLGTLDYSPGFQYGHPLSFQLAEKIAGLLP
GELNHVFFTGSGSECADTSIKMARAYWRLKGQPQKTKLIGRARGYHGVNV
AGTSLGGIGGNRKMFGQLMDVDHLPHTLQPGMAFTRGMAQTGGVELANEL
LKLIELHDASNIAAVIVEPMSGSAGVLVPPVGYLQRLREICDQHNILLIF
DEVITAFGRLGTYSGAEYFGVTPDLMNVAKQVTNGAVPMGAVIASSEIYD
TFMNQALPEHAVEFSHGYTYSAHPVACAAGLAALDILARDNLVQQSAELA
PHFEKGLHGLQGAKNVIDIRNCGLAGAIQIAPRDGDPTVRPFEAGMKLWQ
QGFYVRFGGDTLQFGPTFNARPEELDRLFDAVGEALNGIA
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 B 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)		W61 S119 G120 S121 Y153 H154 G155 E226 S231 D259 V261 I262 K288 R414 Q421
Binding residue
(residue number reindexed from 1)		W53 S111 G112 S113 Y145 H146 G147 E218 S223 D251 V253 I254 K280 R406 Q413
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) F16 Y145 E218 D251 I254 K280 Q413
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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