Structure of PDB 7xrm Chain A Binding Site BS01

Receptor Information
>7xrm Chain A (length=453) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLKTTLFGNVYQFKDVKEVLAKANELRSGDVLAGVAAASSQERVAAKQV
LSEMTVADIRNNPVIAYEDDCVTRLIQDDVNETAYNQIKNWSISELREYV
LSDETSVDDIAFTRKGLTSEVVAAVAKICSNADLIYGAKKMPVIKKANTT
IGIPGTFSARLQPNDTRDDVQSIAAQIYEGLSFGVGDAVIGVNPVTDDVE
NLSRVLDTIYGVIDKFNIPTQGCVLAHVTTQIEAIRRGAPGGLIFQSICG
SEKGLKEFGVELAMLDEARAVGAEFNRIAGENCLYFETGQGSALSAGANF
GADQVTMEARNYGLARHYDPFIVNTVVGFIGPEYLYNDRQIIRAGLEDHF
MGKLSGISMGCDCCYTNHADADQNLNENLMILLATAGCNYIMGMPLGDDI
MLNYQTTAFHDTATVRQLLNLRPSPEFERWLESMGIMANGRLTKRAGDPS
LFF
Ligand information
Ligand IDFWK
InChIInChI=1S/C11H15N5O3/c1-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyRLOSCLOIJYLPHI-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.385CC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.6CC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 2.0.6CCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
FormulaC11 H15 N5 O3
Name(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-ethyl-oxolane-3,4-diol
ChEMBL
DrugBank
ZINC
PDB chain7xrm Chain A Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xrm Structural Insights into the Very Low Activity of the Homocoenzyme B 12 Adenosylmethylcobalamin in Coenzyme B 12 -Dependent Diol Dehydratase and Ethanolamine Ammonia-Lyase.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		F245 S247 E287 T288 G289 S292 V326 F329
Binding residue
(residue number reindexed from 1)		F245 S247 E287 T288 G289 S292 V326 F329
Annotation score1
Enzymatic activity
Enzyme Commision number 4.3.1.7: ethanolamine ammonia-lyase.
Gene Ontology
Molecular Function
GO:0008851 ethanolamine ammonia-lyase activity
GO:0016829 lyase activity
GO:0031419 cobalamin binding
Biological Process
GO:0006520 amino acid metabolic process
GO:0046336 ethanolamine catabolic process
Cellular Component
GO:0005829 cytosol
GO:0009350 ethanolamine ammonia-lyase complex
GO:0031469 bacterial microcompartment
GO:0031471 ethanolamine degradation polyhedral organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7xrm, PDBe:7xrm, PDBj:7xrm
PDBsum7xrm
PubMed35974426
UniProtP0AEJ6|EUTB_ECOLI Ethanolamine ammonia-lyase large subunit (Gene Name=eutB)

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