Structure of PDB 2bq1 Chain E Binding Site BS01

Receptor Information
>2bq1 Chain E (length=675) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETMDYHALNAMLNLYDKAGHIQFDKDQQAIDAFFATHVRPHSVTFASQHE
RLGTLVREGYYDDAVLARYDRAFVLRLFEHAHASGFRFQTFLGAWKFYTS
YTLKTFDGKRYLEHFEDRVTMVALTLAQGDETLATQLTDEMLSGRFQPAT
PTFLNCGKQQRGELVSCFLLRIEDNMESIGRAVNSALQLSKRGGGVAFLL
SNLREAGAPIKRIENQSSGVIPVMKMLEDAFSYANQGAGAVYLHAHHPDI
LRFLDTKRIKTLSLGVVIPDITFRLAKENAQMALFSPYDIQRRYGKPFGD
IAISERYDELIADPHVRKTYINARDFFQTLAEIQFESGYPYIMFEDTVNR
ANPIAGRINMSNLCSEILQVNSASRYDDNLDYTHIGHDISCNLGSLNIAH
VMDSPDIGRTVETAIRGLTAVSDMSHIRSVPSIAAGNAASHAIGLGQMNL
HGYLAREGIAYGSPEALDFTNLYFYTITWHAVHTSMRLARERGKTFAGFA
QSRYASGDYFTQYLQDDWQPKTAKVRALFARSGITLPTREMWLKLRDDVM
RYGIYNQNLQAVPPTGSISYINHATSSIHPIVAKIEIRKEGKTGRVYYPA
PFMTNENLDMYQDAYDIGPEKIIDTYAEATRHVDQGLSLTLFFPDTATTR
DINKAQIYAWRKGIKSLYYIRLRQL
Ligand information
Ligand IDDGT
InChIInChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
InChIKeyHAAZLUGHYHWQIW-KVQBGUIXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
FormulaC10 H16 N5 O13 P3
Name2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL477486
DrugBankDB02181
ZINCZINC000008215755
PDB chain2bq1 Chain E Residue 1700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bq1 The First Holocomplex Structure of Ribonucleotide Reductase Gives New Insight Into its Mechanism of Action
Resolution3.99 Å
Binding residue
(original residue number in PDB)		D185 N186 M187 I190 R215 I221 K222
Binding residue
(residue number reindexed from 1)		D174 N175 M176 I179 R204 I210 K211
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:2bq1, PDBe:2bq1, PDBj:2bq1
PDBsum2bq1
PubMed16631785
UniProtQ08698|RIR3_SALTY Ribonucleoside-diphosphate reductase 2 subunit alpha (Gene Name=nrdE)

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