Structure of PDB 2e0n Chain B Binding Site BS01

Receptor Information
>2e0n Chain B (length=238) Species: 1097 (Chlorobaculum tepidum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIISVSLGPGDPGLITVKALSQLREADVIYYPGTVSASGAVTSVALDILK
EFDLDPSKLRGMLVPMSRGAAEASYAANYASMAEEVQAGRRVAVVSVGDG
GFYSTASAIIERARRDGLDCSMTPGIPAFIAAGSAAGMPLALQSDSVLVL
AQIDEIGELERALVTHSTVVVMKLSTVRDELVSFLERYAKPFLYAEKVGM
AGEFITMEVDALRSRAIPYFSLLVCSPHCRQSTLSPFA
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 chain2e0n Chain B Residue 301 [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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PDB2e0n Crystal structures of CbiL, a methyltransferase involved in anaerobic vitamin B biosynthesis, and CbiL in complex with S-adenosylhomocysteine--implications for the reaction mechanism.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V104 G105 D106 F109 Y110 P134 A135 M179 K180 K204 V205 Y226 F227 S228
Binding residue
(residue number reindexed from 1)		V97 G98 D99 F102 Y103 P127 A128 M172 K173 K197 V198 Y219 F220 S221
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) P37 K63 V176
Catalytic site (residue number reindexed from 1) P32 K58 V169
Enzyme Commision number 2.1.1.130: precorrin-2 C(20)-methyltransferase.
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:2e0n, PDBe:2e0n, PDBj:2e0n
PDBsum2e0n
PubMed17229157
UniProtQ8KFD9

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