Structure of PDB 2qbu Chain B Binding Site BS01

Receptor Information
>2qbu Chain B (length=228) Species: 187420 (Methanothermobacter thermautotrophicus str. Delta H) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHGKLIGVGVGPGDSELLTLRAVNVLRSVPVICAPRSSSERESIALSIVE
DILTERRDGCRILDPVFPMTDDRDELESHWDSAARMVAAELEDGRDVAFI
TLGDPSIYSTFSYLQQRIEDMGFKTEMVPGVTSFTACAATAGRTLVEGDE
ILLVVPRVDDRFERVLRDVDACVIMKTSRHGRRAMEVVESDPRGKDVVSV
ANCSMDDEVVERGFASGGGYLATTLVRF
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 chain2qbu Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qbu Elucidation of substrate specificity in the cobalamin (vitamin B12) biosynthetic methyltransferases. Structure and function of the C20 methyltransferase (CbiL) from Methanothermobacter thermautotrophicus.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		P12 L102 G103 D104 I107 Y108 T132 S133 M175 K176 C203 Y220 L221 A222 T223
Binding residue
(residue number reindexed from 1)		P12 L102 G103 D104 I107 Y108 T132 S133 M175 K176 C203 Y220 L221 A222 T223
Annotation score5
Binding affinityMOAD: Kd=0.645uM
PDBbind-CN: -logKd/Ki=6.19,Kd=0.645uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0030788 precorrin-2 C20-methyltransferase activity
Biological Process
GO:0009236 cobalamin biosynthetic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2qbu, PDBe:2qbu, PDBj:2qbu
PDBsum2qbu
PubMed17567575
UniProtO27402

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