Structure of PDB 4ead Chain A Binding Site BS01

Receptor Information
>4ead Chain A (length=440) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LFLAQEIIRKKRDGHALSDEEIRFFINGIRDNTISEGQIAALAMTIFFHD
MTMPERVSLTMAMRDSGTVLDWKSLHLNGPIVDKHSTGGVGDVTSLMLGP
MVAACGGYIPMISGRGLGHTGGTLDKLESIPGFDIFPDDNRFREIIKDVG
VAIIGQTSSLAPADKRFYATRDITATVDSIPLITASILAKKLAEGLDALV
MDVKVGSGAFMPTYELSEALAEAIVGVANGAGVRTTALLTDMNQVLASSA
GNAVEVREAVQFLTGEYRNPRLFDVTMALCVEMLISGKLAKDDAEARAKL
QAVLDNGKAAEVFGRMVAAQKGPTDFVENYAKYLPTAMLTKAVYADTEGF
VSEMDTRALGMAVVAMGGGRRQASDTIDYSVGFTDMARLGDQVDGQRPLA
VIHAKDENNWQEAAKAVKAAIKLADKAPESTPTVYRRISE
Ligand information
Ligand ID0NP
InChIInChI=1S/C9H10FN5O4/c10-6-7(13-14-11)4(3-16)19-8(6)15-2-1-5(17)12-9(15)18/h1-2,4,6-8,11,16H,3H2/p+1/t4-,6-,7-,8-/m1/s1
InChIKeyYRIDFNZYEULFDH-XVFCMESISA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)N=[N+]=N)F
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)N=[N+]=N)F
CACTVS 3.370OC[CH]1O[CH]([CH](F)[CH]1N=[N+]=N)N2C=CC(=O)NC2=O
ACDLabs 12.01O=C1NC(=O)N(C=C1)C2OC(C(\N=[N+]=[N@H])C2F)CO
CACTVS 3.370OC[C@H]1O[C@H]([C@H](F)[C@@H]1N=[N+]=N)N2C=CC(=O)NC2=O
FormulaC9 H11 F N5 O4
Name2',3'-dideoxy-2'-fluoro-3'-triaza-1,2-dien-2-ium-1-yluridine
ChEMBL
DrugBank
ZINCZINC000098207839
PDB chain4ead Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ead Thymidine phosphorylase from E.coli with 3'-azido-2'-fluoro-dideoxyuridine
Resolution1.5 Å
Binding residue
(original residue number in PDB)		T87 Y168 R171 V177 S186 K190 F210
Binding residue
(residue number reindexed from 1)		T87 Y168 R171 V177 S186 K190 F210
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D83 K84 H85 S86 T123 D164 R171 S186 K190 K191
Catalytic site (residue number reindexed from 1) D83 K84 H85 S86 T123 D164 R171 S186 K190 K191
Enzyme Commision number 2.4.2.4: thymidine phosphorylase.
Gene Ontology
Molecular Function
GO:0004645 1,4-alpha-oligoglucan phosphorylase activity
GO:0009032 thymidine phosphorylase activity
GO:0016154 pyrimidine-nucleoside phosphorylase activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
Biological Process
GO:0006206 pyrimidine nucleobase metabolic process
GO:0006213 pyrimidine nucleoside metabolic process
GO:0006974 DNA damage response
GO:0046104 thymidine metabolic process
Cellular Component
GO:0005829 cytosol
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ead, PDBe:4ead, PDBj:4ead
PDBsum4ead
PubMed
UniProtP07650|TYPH_ECOLI Thymidine phosphorylase (Gene Name=deoA)

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