Structure of PDB 6sk4 Chain A Binding Site BS01

Receptor Information
>6sk4 Chain A (length=299) Species: 138119 (Desulfitobacterium hafniense Y51) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKFTAQQHVYDINGVKVGGQPGEYPTVLIGSIFYRGHKIVSDGQKGIFDK
DAAKALLDQEAELSAETGNPFIIDVLGESVEALTKYVEFILENTTAPFLL
DSISPDVRVGALKNLGKDPEIQKRLIYNSIEEHYTEEELAAIKEAGLKTA
VILAFSKKALKPNARIDLLQGLIAAAKRAGIEQFLVDPGVLDVASNSWTT
EAINVVKEQFGYPGGCAPSNAVYLWKKMRSKGTPFFEVAGAAVFTYPITQ
GADFILYGPMMNAPWVYRAIATTDAMIAYNNKLTGVKMGTTEHPLLKIF
Ligand information
Ligand IDTHH
InChIInChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1
InChIKeyZNOVTXRBGFNYRX-STQMWFEESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)CNc3nc(N)nc(O)c13
CACTVS 3.341CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc3nc(N)nc(O)c13
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCC2N(c3c(nc(nc3NC2)N)O)C)CCC(=O)O
OpenEye OEToolkits 1.5.0CN1c2c(nc(nc2O)N)NCC1CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0CN1c2c(nc(nc2O)N)NC[C@@H]1CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
FormulaC20 H25 N7 O6
NameN-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID;
5-METHYLTETRAHYDROFOLATE
ChEMBLCHEMBL1231574
DrugBankDB11256
ZINCZINC000002005305
PDB chain6sk4 Chain A Residue 901 [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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PDB6sk4 Structures in Tetrahydrofolate Methylation in Desulfitobacterial Glycine Betaine Metabolism at Atomic Resolution.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		S32 R36 D102 N129 D194 A224 S226 N227 R236 L263
Binding residue
(residue number reindexed from 1)		S31 R35 D101 N128 D187 A217 S219 N220 R229 L256
Annotation score4
Enzymatic activity
Enzyme Commision number 2.1.1.378: [methyl-Co(III) glycine betaine-specific corrinoid protein]- -tetrahydrofolate methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Biological Process
GO:0006730 one-carbon metabolic process
GO:0032259 methylation
GO:0044237 cellular metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6sk4, PDBe:6sk4, PDBj:6sk4
PDBsum6sk4
PubMed31518049
UniProtQ24SP6|MTGA_DESHY [methyl-Co(III) glycine betaine-specific corrinoid protein]--tetrahydrofolate methyltransferase (Gene Name=mtgA)

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