Structure of PDB 5fjr Chain B Binding Site BS01

Receptor Information
>5fjr Chain B (length=367) Species: 37632 (Amycolatopsis sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLSGVELRRVQMPLVAPFRTSFGTASVRELLLLRAVTPAGEGWGECVTI
AGPLYSSEYNDGAEHVLRHYLIPALLAAEDITAAKVTPLLAKFKGHRMAK
GALEMAVLDAELRAHERSFAAELGSVRDSVPCGVSVGIMDTIPQLLDVVG
GYLDEGYVRIKLKIEPGWDVEPVRAVRERFGDDVLLQVDANTAYTLGDAP
QLARLDPFGLLLIEQPLEEEDVLGHAELARRIQTPICLDESIVSARAAAD
AIKLGAVQIVNIKPGRVGGYLEARRVHDVCAAHGIPVWCGDMIETGLGRA
ANVALASLPNFTLPGDTSASDRYYKTDITEPFVLSGGHLPVPTGPGLGVA
PIPELLDEVTTAKVWIG
Ligand information
Ligand IDNPQ
InChIInChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3,(H,16,17)(H,18,19)/t14-/m0/s1
InChIKeyHGTIILKZSFKZMS-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)NC(Cc1ccc2ccccc2c1)C(=O)O
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
CACTVS 3.385CC(=O)N[CH](Cc1ccc2ccccc2c1)C(O)=O
CACTVS 3.385CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(O)=O
FormulaC15 H15 N O3
NameN-acetyl naphthylalanine
ChEMBL
DrugBank
ZINCZINC000000128209
PDB chain5fjr Chain B Residue 1368 [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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PDB5fjr Structure of N-Acylamino Acid Racemase Mutants in Complex with Substrates
Resolution2.44 Å
Binding residue
(original residue number in PDB)		F19 F23 A26 R29 I50 S135 K163 K263 D291 I293
Binding residue
(residue number reindexed from 1)		F19 F23 A26 R29 I50 S135 K163 K263 D291 I293
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F19 S135 K161 K163 D189 N191 E214 D239 E240 S241 K263 G290 D291 M292 G315 D316 T317
Catalytic site (residue number reindexed from 1) F19 S135 K161 K163 D189 N191 E214 D239 E240 S241 K263 G290 D291 M292 G315 D316 T317
Enzyme Commision number 4.2.1.113: o-succinylbenzoate synthase.
5.1.1.-
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0016853 isomerase activity
GO:0043748 O-succinylbenzoate synthase activity
GO:0046872 metal ion binding
Biological Process
GO:0009234 menaquinone biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5fjr, PDBe:5fjr, PDBj:5fjr
PDBsum5fjr
PubMed
UniProtQ44244|NSAR_AMYSP N-succinylamino acid racemase (Gene Name=Aaar)

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