Structure of PDB 7s8w Chain C Binding Site BS01

Receptor Information
>7s8w Chain C (length=368) Species: 37632 (Amycolatopsis sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLSGVELRRVQMPLVAPFRTSFGTQSVRELLLLRAVTPAGEGWGECVTM
AGPLYSSEYNDGAEHVLRHYLIPALLAAEDITAAKVTPLLAKFKGHRMAK
GALEMAVLDAELRAHERSFAAELGSVRDSVPCGVSVGIMDTIPQLLDVVG
GYLDEGYVRIKLKIEPGWDVEPVRAVRERFGDDVLLQVDANTAYTLGDAP
QLARLDPFGLLLIEQPLEEEDVLGHAELARRIQTPICLDESIVSARAAAD
AIKLGAVQIVNIKPGQVGGYLEARRVHDVCAAHGIPVWCGGMIETGLGRA
ANVALASLPNFTLPGDTSASDRFYKTDITEPFVLSGGHLPVPTGPGLGVA
PIPELLDEVTTAKVWIGS
Ligand information
Ligand ID8JI
InChIInChI=1S/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyGQFHIYFXQQEWME-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCC(=O)N[CH](C(O)=O)c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(C(=O)O)NC(=O)CCC(=O)O
CACTVS 3.385OC(=O)CCC(=O)N[C@H](C(O)=O)c1ccccc1
ACDLabs 12.01O=C(O)CCC(=O)NC(C(=O)O)c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H](C(=O)O)NC(=O)CCC(=O)O
FormulaC12 H13 N O5
NameN-succinyl-L-phenylglycine
ChEMBL
DrugBank
ZINC
PDB chain7s8w Chain C Residue 402 [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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PDB7s8w Second-Shell Amino Acid R266 Helps Determine N -Succinylamino Acid Racemase Reaction Specificity in Promiscuous N -Succinylamino Acid Racemase/ o -Succinylbenzoate Synthase Enzymes.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F19 F23 M50 Y55 S135 K161 K163 D189 N191 D239 K263 G291 M292 I293 D316 F323
Binding residue
(residue number reindexed from 1)		F19 F23 M50 Y55 S135 K161 K163 D189 N191 D239 K263 G291 M292 I293 D316 F323
Annotation score1
Enzymatic activity
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:7s8w, PDBe:7s8w, PDBj:7s8w
PDBsum7s8w
PubMed34845903
UniProtQ44244|NSAR_AMYSP N-succinylamino acid racemase (Gene Name=Aaar)

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