Structure of PDB 1e6y Chain E Binding Site BS02

Receptor Information
>1e6y Chain E (length=433) Species: 2208 (Methanosarcina barkeri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDTVDIYDDRGKLLESNVDIMSLAPTRNAAIQSIIMDTKRSVAVNLAGIQ
GALASGKMGGKGRQILGRGLNYDIVGNADAIAENVKKLVQVDEGDDTNVI
KVKGGKSLLIQSPKSRIIAGADFMSATTVGAAAVTQTIMDMFGTDPYDAP
IVKSAVWGSYPQTMDLMGGQVQGILSIPQNNEGLGFSLRNIMANHVAAIS
NRNAMNASALSSIYEQSGIFEMGGAVGMFERHQLLGLAYQGLNANNLLYD
IVKENGKDGTIGTVIESVVRRAIEAGIISVDKTAPSGYNFYKANDVPKWN
ACAAVGTLAATLVNCGAGRAAQNVSSTLLYFNDILEKETGLPGCDYGKVE
GTAVGFSFFSHSIYGGGGPGVFNGNHVVTRHSRGFAIPCVCAAVALDAGT
QMFSIESTSGLIGDVFGAIPEFREPIKAVAGVL
Ligand information
Ligand IDTP7
InChIInChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1
InChIKeyJBJSVEVEEGOEBZ-SCZZXKLOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O
OpenEye OEToolkits 1.7.6CC(C(C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O
CACTVS 3.385C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O
CACTVS 3.385C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCS)C(O)=O
FormulaC11 H22 N O7 P S
NameCoenzyme B;
7-MERCAPTOHEPTANOYLTHREONINEPHOSPHATE
ChEMBL
DrugBank
ZINCZINC000003869535
PDB chain1e6y Chain D Residue 5571 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e6y Comparison of Three Methyl-Coenzyme M Reductases from Phylogenetically Distant Organisms: Unusual Amino Acid Modification, Conservation and Adaptation
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F5359 F5360 Y5365 G5367 H5377
Binding residue
(residue number reindexed from 1)		F358 F359 Y364 G366 H376
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Y5365
Catalytic site (residue number reindexed from 1) Y364
Enzyme Commision number 2.8.4.1: coenzyme-B sulfoethylthiotransferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0050524 coenzyme-B sulfoethylthiotransferase activity
Biological Process
GO:0015948 methanogenesis
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1e6y, PDBe:1e6y, PDBj:1e6y
PDBsum1e6y
PubMed11023796
UniProtP07955|MCRB_METBF Methyl-coenzyme M reductase subunit beta (Gene Name=mcrB)

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