Structure of PDB 5x1l Chain B Binding Site BS01

Receptor Information
>5x1l Chain B (length=447) Species: 627192 (Sphingobium sp. SYK-6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APTNLEQVLAAGGNTVEMLRNSQIGAYVYPVVAPEFSNWRTEQWAWRNSA
VLFDQTHHMVDLYIRGKDALKLLSDTMINSPKGWEPNKAKQYVPVTPYGH
VIGDGIIFYLAEEEFVYVGRAPAANWLMYHAQTGGYNVDIVHDDRSPSRP
MGKPVQRISWRFQIQGPKAWDVIEKLHGGTLEKLKFFNMAEMNIAGMKIR
TLRHAPGLEIWGPYETQEKARNAILEAGKEFGLIPVGSRAYPSNTLESGW
IPSPLPAIYTGDKLKAYREWLPANSYEASGAIGGSFVSSNIEDYYVNPYE
IGYGPFVKFDHDFIGRDALEAIDPATQRKKVTLAWNGDDMAKIYASLFDT
EADAHYKFFDLPLANYANTNADAVLDAAGNVVGMSMFTGYSYNEKRALSL
ATIDHEIPVGTELTVLWGEENGGTRKTTVEPHKQMAVRAVVSPVPYS
Ligand information
Ligand IDTHG
InChIInChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1
InChIKeyMSTNYGQPCMXVAQ-RYUDHWBXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N
CACTVS 3.341NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC=2C(=O)NC(=NC=2NC3)N)CCC(=O)O
CACTVS 3.341NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1
FormulaC19 H23 N7 O6
Name(6S)-5,6,7,8-TETRAHYDROFOLATE
ChEMBL
DrugBankDB02031
ZINCZINC000004228237
PDB chain5x1l 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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PDB5x1l The crystal structure of a new O-demethylase from Sphingobium sp. strain SYK-6
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M61 K92 Q93 I108 F110 V120 F189 E215 W256 F312
Binding residue
(residue number reindexed from 1)		M59 K90 Q91 I106 F108 V118 F187 E209 W250 F306
Annotation score4
Enzymatic activity
Enzyme Commision number 2.1.1.341: vanillate/3-O-methylgallate O-demethylase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Biological Process
GO:0032259 methylation
GO:0046274 lignin catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5x1l, PDBe:5x1l, PDBj:5x1l
PDBsum5x1l
PubMed28429420
UniProtG2IQS7|LIGM_SPHSK Vanillate/3-O-methylgallate O-demethylase (Gene Name=ligM)

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