Structure of PDB 6c1w Chain B Binding Site BS01

Receptor Information
>6c1w Chain B (length=432) Species: 220668 (Lactiplantibacillus plantarum WCFS1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVAIDLPYDKRTITAQIDDENYAGKLVSQAATYHNKLSEQETVEKSLDNP
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 chain6c1w Chain B Residue 501 [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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PDB6c1w Lactate Racemase Nickel-Pincer Cofactor Operates by a Proton-Coupled Hydride Transfer Mechanism.
Resolution2.398 Å
Binding residue
(original residue number in PDB)		S71 D72 R75 A104 F107 H108 H174 F176 S180 G181 K184 P188 H200 W358
Binding residue
(residue number reindexed from 1)		S71 D72 R75 A104 F107 H108 H174 F176 S180 G181 K184 P188 H200 W358
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:6c1w, PDBe:6c1w, PDBj:6c1w
PDBsum6c1w
PubMed29489337
UniProtF9USS9|LARA_LACPL Lactate racemase (Gene Name=larA)

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