Structure of PDB 1xjf Chain A Binding Site BS01

Receptor Information
>1xjf Chain A (length=619) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLSDLISRWIDVEPSKNAQIILRDRYFMKDLDGNYLETKWEDVARRVAR
VVATAELLNPSYKKNEKLDRIKEWEDIFFRVLKARLFIPNSPTLFNAGLG
VKHDLLWKPIDQMTLEDYEEIYRSRNHLHMLSACFVVPVGDSIEEIFEAV
KEYALITKVGGGVGSNFSELRPKGSFVAGTHGKASGPVSFMHVFNSAISV
VKQGALMGILNINHPDIEEFIDAKKEVLNFFNLSVGFPMDKKEILKLYEE
DGELELSHPRSTIRKKVKIRELFRKIATNAWKSGDPGLAFLGEMNKYYPL
YPHRKINSTNPCGEIGLSDYEACNLGSIDVAKFYNNGFVDLEALQELVQI
AVRFLDNVIDVNVFPIDKITKAVKESRRLGLGIMGFADLLYKLEIPYNSQ
EARDFAANLMAFIALHAHRTSYELGKEKGNFPLLEISRYRTEDNFVPFAM
GMSNYDDEIREVMKMTKEFRRNVALLTIAPTGSISNIADTSSGLEPNFLL
AYTRFVTKEKEPLLYVNQVLREKLNPEILKRIEKELIEKGSLKDIPDVPE
KIKKVFVVALDIDPMDHLLMQDAFQRYVDNNISKTINMPQSATVDDVLNV
YLEALRTNVRGITVYRDGS
Ligand information
Ligand IDDTP
InChIInChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeySUYVUBYJARFZHO-RRKCRQDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[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(n2cnc1c(ncnc12)N)CC3O
FormulaC10 H16 N5 O12 P3
Name2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
ChEMBLCHEMBL335538
DrugBankDB03222
ZINCZINC000008215662
PDB chain1xjf Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1xjf Structural mechanism of allosteric substrate specificity regulation in a ribonucleotide reductase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D141 S142 I143 I146 R171 V177 A178 G179 T180 K183 A184 S185 F190
Binding residue
(residue number reindexed from 1)		D141 S142 I143 I146 R171 V177 A178 G179 T180 K183 A184 S185 F190
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C134 N320 C322 E324 C333 T626 V627
Catalytic site (residue number reindexed from 1) C134 N310 C312 E314 C323 T613 V614
Enzyme Commision number 1.17.4.1: ribonucleoside-diphosphate reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004748 ribonucleoside-diphosphate reductase activity, thioredoxin disulfide as acceptor
GO:0005524 ATP binding
GO:0031419 cobalamin binding
Biological Process
GO:0009263 deoxyribonucleotide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1xjf, PDBe:1xjf, PDBj:1xjf
PDBsum1xjf
PubMed15475969
UniProtO33839

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