Structure of PDB 1peq Chain A Binding Site BS01

Receptor Information
>1peq Chain A (length=679) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVMQETMDYHALNAMLNLYDKAGHIQFDKDQQAIDAFFATHVRPHSVTFA
SQHERLGTLVREGYYDDAVLARYDRAFVLRLFEHAHASGFRFQTFLGAWK
FYTSYTLKTFDGKRYLEHFEDRVTMVALTLAQGDETLATQLTDEMLSGRF
QPATPTFLNCGKQQRGELVSCFLLRIEDNMESIGRAVNSALQLSKRGGGV
AFLLSNLREAGAPIKRIENQSSGVIPVMKMLEDAFSYANQGAGAVYLHAH
HPDILRFLDTKRIKTLSLGVVIPDITFRLAKENAQMALFSPYDIQRRYGK
PFGDIAISERYDELIADPHVRKTYINARDFFQTLAEIQFESGYPYIMFED
TVNRANPIAGRINMSNLCSEILQVNSASRYDDNLDYTHIGHDISCNLGSL
NIAHVMDSPDIGRTVETAIRGLTAVSDMSHIRSVPSIAAGNAASHAIGLG
QMNLHGYLAREGIAYGSPEALDFTNLYFYTITWHAVHTSMRLARERGKTF
AGFAQSRYASGDYFTQYLQDDWQPKTAKVRALFARSGITLPTREMWLKLR
DDVMRYGIYNQNLQAVPPTGSISYINHATSSIHPIVAKIEIRKEGKTGRV
YYPAPFMTNENLDMYQDAYDIGPEKIIDTYAEATRHVDQGLSLTLFFPDT
ATTRDINKAQIYAWRKGIKSLYYIRLRQL
Ligand information
Ligand IDTTP
InChIInChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyNHVNXKFIZYSCEB-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H17 N2 O14 P3
NameTHYMIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL363559
DrugBankDB02452
ZINCZINC000008215959
PDB chain1peq Chain A Residue 716 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1peq Structure of the large subunit of class Ib ribonucleotide reductase from Salmonella typhimurium and its complexes with allosteric effectors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D185 N186 M187 R215 I221 K222 S228
Binding residue
(residue number reindexed from 1)		D178 N179 M180 R208 I214 K215 S221
Annotation score1
Enzymatic activity
Enzyme Commision number 1.17.4.1: ribonucleoside-diphosphate reductase.
Gene Ontology
Molecular Function
GO:0004748 ribonucleoside-diphosphate reductase activity, thioredoxin disulfide as acceptor
GO:0005524 ATP binding
GO:0016491 oxidoreductase activity
Biological Process
GO:0009263 deoxyribonucleotide biosynthetic process
Cellular Component
GO:0005971 ribonucleoside-diphosphate reductase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1peq, PDBe:1peq, PDBj:1peq
PDBsum1peq
PubMed12818204
UniProtQ08698|RIR3_SALTY Ribonucleoside-diphosphate reductase 2 subunit alpha (Gene Name=nrdE)

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