Structure of PDB 6sjs Chain B Binding Site BS01

Receptor Information
>6sjs Chain B (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 B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sjs Structures in Tetrahydrofolate Methylation in Desulfitobacterial Glycine Betaine Metabolism at Atomic Resolution.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N129 L154 D194 A224
Binding residue
(residue number reindexed from 1)		N127 L152 D192 A222
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6sjs, PDBe:6sjs, PDBj:6sjs
PDBsum6sjs
PubMed31518049
UniProtB8FUR2

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