Structure of PDB 8ezi Chain B Binding Site BS02

Receptor Information
>8ezi Chain B (length=416) Species: 220668 (Lactiplantibacillus plantarum WCFS1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVAIDLPYDKRTITAQIDDENYAGKLVSQAATYHNKLSEQETVEKSLDNP
IGSDKLEELARGKHNIVIISSDHTRPVPSHIITPILLRRLRSVAPDAAIA
ILVATGFHRPSTHEELVNKYGEDIVNNEEIVMHVSTDDSSMVKIGQLPSG
GDCIINKVAAEADLLISEGFIESHFFAGFSGGRKSVLPGIASYKTIMANH
SGEFARTGNLMHNSIHKDMVYAARTAKLAFIINVVLDEDKKIIGSFAGDM
EAAHKVGCDFVKELSSVPAIDCDIAISTNGGYPLDQNIYQAVKGMTAAEA
TNKEGGTIIMVAGARDGHGGEGFYHNLADVDDPKEFLDQIPDQWTAQIFA
RILVHHHVIFVSDLVDPDLITNMHMELAKTLDEAMEKAYAREGQAAKVTV
IPDGLGVIVKASWSHP
Ligand information
Ligand ID4EY
InChIInChI=1S/C12H14NO8PS2/c14-9-8(4-20-22(17,18)19)21-11(10(9)15)13-2-6(5-23)1-7(3-13)12(16)24/h1-3,5,8-11,14-15H,4H2,(H2-,16,17,18,19,24)/p+1/t8-,9-,10-,11-/m1/s1
InChIKeyNSIYRWZYSRADIJ-GWOFURMSSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(S)c1cc(c[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O)C=S
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)[n+]2cc(C=S)cc(c2)C(S)=O
OpenEye OEToolkits 2.0.7c1c(c[n+](cc1C(=O)S)C2C(C(C(O2)COP(=O)(O)O)O)O)C=S
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)[n+]2cc(C=S)cc(c2)C(S)=O
OpenEye OEToolkits 2.0.7c1c(c[n+](cc1C(=O)S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C=S
FormulaC12 H15 N O8 P S2
Name3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium;
Dithiodinicotinic acid mononucleotide
ChEMBL
DrugBank
ZINC
PDB chain8ezi Chain B Residue 507 [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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PDB8ezi Irreversible Inactivation of Lactate Racemase by Sodium Borohydride Reveals Reactivity of the Nickel-Pincer Nucleotide Cofactor
Resolution1.99 Å
Binding residue
(original residue number in PDB)		S71 D72 R75 A104 F107 H108 H174 F176 S180 G181 K184 P188 H200
Binding residue
(residue number reindexed from 1)		S71 D72 R75 A104 F107 H108 H174 F176 S180 G181 K184 P188 H200
Annotation score1
Enzymatic activity
Enzyme Commision number 5.1.2.1: lactate racemase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
GO:0046872 metal ion binding
GO:0050043 lactate racemase activity

View graph for
Molecular Function
External links
PDB RCSB:8ezi, PDBe:8ezi, PDBj:8ezi
PDBsum8ezi
PubMed37886035
UniProtF9USS9|LARA_LACPL Lactate racemase (Gene Name=larA)

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