Structure of PDB 6bm6 Chain A Binding Site BS01

Receptor Information
>6bm6 Chain A (length=325) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPPVTLEAARDNDFAFDWQAYTPPVAHRLGVQEVEASIETLRNYIDWTPF
FMTWSLAGKYPRILEDEVVGVEAQRLFKDANDMLDKLSAEKTLNPRGVVG
LFPANRVGDDIEIYRDETRTHVINVSHHLRQQTEKTGFANYCLADFVAPK
LSGKADYIGAFAVTGGLEEDALADAFEAQHDDYNKIMVKALADRLAEAFA
EYLHERVRKVYWGYAPNENLSNEELIRENYQGIRPAPGYPACPEHTEKAT
IWELLEVEKHTGMKLTESFAMWPGASVSGWYFSHPDSKYYAVAQIQRDQV
EDYARRKGMSVTEVERWLAPNLGYD
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain6bm6 Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bm6 Water-Mediated Carbon-Oxygen Hydrogen Bonding Facilitates S-Adenosylmethionine Recognition in the Reactivation Domain of Cobalamin-Dependent Methionine Synthase.
Resolution1.504 Å
Binding residue
(original residue number in PDB)		D946 R1134 P1135 A1136 Y1139 P1140 A1141 Y1189
Binding residue
(residue number reindexed from 1)		D46 R234 P235 A236 Y239 P240 A241 Y289
Annotation score1
Binding affinityMOAD: Kd=20.8uM
PDBbind-CN: -logKd/Ki=4.68,Kd=20.8uM
Enzymatic activity
Enzyme Commision number 2.1.1.13: methionine synthase.
Gene Ontology
Molecular Function
GO:0008705 methionine synthase activity
Biological Process
GO:0009086 methionine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6bm6, PDBe:6bm6, PDBj:6bm6
PDBsum6bm6
PubMed29733595
UniProtP13009|METH_ECOLI Methionine synthase (Gene Name=metH)

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