Structure of PDB 2cbf Chain A Binding Site BS01

Receptor Information
>2cbf Chain A (length=234) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMKLYIIGAGPGDPDLITVKGLKLLQQADVVLYADSLVSQDLIAKSKP
GAEVLKTAGMHLEEMVGTMLDRMREGKMVVRVHTGDPAMYGAIMEQMVLL
KREGVDIEIVPGVTSVFAAAAAAEAELTIPDLTQTVILTRAEGRTPVPEF
EKLTDLAKHKCTIALFLSSTLTKKVMKEFINAGWSEDTPVVVVYKATWPD
EKIVRTTVKDLDDAMRTNGIRKQAMILAGWALDP
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 chain2cbf Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cbf The X-ray structure of a cobalamin biosynthetic enzyme, cobalt-precorrin-4 methyltransferase.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		T101 G102 D103 T131 S132 F183 L184 A213 Q240 A241 M242
Binding residue
(residue number reindexed from 1)		T84 G85 D86 T114 S115 F166 L167 A196 Q223 A224 M225
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D54 L184
Catalytic site (residue number reindexed from 1) D37 L167
Enzyme Commision number 2.1.1.271: cobalt-precorrin-4 methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0046026 precorrin-4 C11-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:2cbf, PDBe:2cbf, PDBj:2cbf
PDBsum2cbf
PubMed9665173
UniProtO87696|CBIF_PRIMG Cobalt-precorrin-4 C(11)-methyltransferase (Gene Name=cbiF)

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