Structure of PDB 5huq Chain B Binding Site BS01

Receptor Information
>5huq Chain B (length=432) Species: 1590 (Lactiplantibacillus plantarum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVAIDLPYDKRTITAQIDDENYAGKLVSQAATYHNKLSEQETVEKSLDNP
IGSDKLEELARGKHNIVIISSDHTRPVPSHIITPILLRRLRSVAPDARIR
ILVATGFHRPSTHEELVNKYGEDIVNNEEIVMHVSTDDSSMVKIGQLPSG
GDCIINKVAAEADLLISEGFIESHFFAGFSGGRKSVLPGIASYKTIMANH
SGEFINSPKARTGNLMHNSIHKDMVYAARTAKLAFIINVVLDEDKKIIGS
FAGDMEAAHKVGCDFVKELSSVPAIDCDIAISTNGGYPLDQNIYQAVKGM
TAAEATNKEGGTIIMVAGARDGHGGEGFYHNLADVDDPKEFLDQAINTPR
LKTIPDQWTAQIFARILVHHHVIFVSDLVDPDLITNMHMELAKTLDEAME
KAYAREGQAAKVTVIPDGLGVIVKASWSHPQF
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 chain5huq Chain B Residue 502 [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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PDB5huq METALLOPROTEINS. A tethered niacin-derived pincer complex with a nickel-carbon bond in lactate racemase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		S71 D72 R75 A104 F107 H108 F170 F176 S180 K184 P188 H200 Y294
Binding residue
(residue number reindexed from 1)		S71 D72 R75 A104 F107 H108 F170 F176 S180 K184 P188 H200 Y294
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:5huq, PDBe:5huq, PDBj:5huq
PDBsum5huq
PubMed26138974
UniProtF9USS9|LARA_LACPL Lactate racemase (Gene Name=larA)

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