Structure of PDB 6sjs Chain A Binding Site BS01

Receptor Information
>6sjs Chain A (length=304) Species: 272564 (Desulfitobacterium hafniense DCB-2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFTAQQHVYDINGVKVGGQPGEYPTVLIGSIFYRGHKIVSDGQKGIFDKD
AAKALLDQEAELSAETGNPFIIDVLGESVEALTKYVEFILENTTAPFLLD
SISPDVRVGALKNLGKDPEIQKRLIYNSIEEHYTEEELAAIKEAGLKTAV
ILAFSKKALKPNARIDLLQGKDDKEGLIAAAKRAGIEQFLVDPGVLDVAS
NSWTTEAINVVKEQFGYPGGCAPSAAVYLWKKMRSKGTPFFEVAGAAVFT
YPITQGADFILYGPMMNAPWVYRAIATTDAMIAYNNKLTGVKMGTTEHPL
LKIF
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 chain6sjs 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6sjs Structures in Tetrahydrofolate Methylation in Desulfitobacterial Glycine Betaine Metabolism at Atomic Resolution.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S32 Y35 D102 N129 D194 A224 S226 Y230 L263
Binding residue
(residue number reindexed from 1)		S30 Y33 D100 N127 D192 A222 S224 Y228 L261
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.86: Transferred entry: 7.2.1.4.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0030269 tetrahydromethanopterin S-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:6sjs, PDBe:6sjs, PDBj:6sjs
PDBsum6sjs
PubMed31518049
UniProtB8FUR2

[Back to BioLiP]