Structure of PDB 1xjn Chain A Binding Site BS02

Receptor Information
>1xjn Chain A (length=618) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLSDLISRWIDVEPSKNAQIILRDRYFMKLDGNYLETKWEDVARRVARV
VATAELLNPSYKKNEKLDRIKEWEDIFFRVLKARLFIPNSPTLFNAGLGV
KHDLLWKPIDQMTLEDYEEIYRSRNHLHMLSACFVVPVGDSIEEIFEAVK
EYALITKVGGGVGSNFSELRPKGSFVAGTGKASGPVSFMHVFNSAISVVK
QGGALMGILNINHPDIEEFIDAKKVLNFFNLSVGFPMDKKEILKLYEEDG
ELELSHPRSTIRKKVKIRELFRKIATNAWKSGDPGLAFLGEMNKYYPLYP
HRKINSTNPCGEIGLSDYEACNLGSIDVAKFYNNGFVDLEALQELVQIAV
RFLDNVIDVNVFPIDKITKAVKESRRLGLGIMGFADLLYKLEIPYNSQEA
RDFAANLMAFIALHAHRTSYELGKEKGNFPLLEISRYRTEDNFVPFAMGM
SNYDDEIREVMKMTKEFRRNVALLTIAPTGSISNIADTSSGLEPNFLLAY
TRFVTKEDEPLLYVNQVLREKLNPEILKRIEKELIEKGSLKDIPDVPEKI
KKVFVVALDIDPMDHLLMQDAFQRYVDNNISKTINMPQSATVDDVLNVYL
EALRTNVRGITVYRDGSL
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 chain1xjn Chain A Residue 1005 [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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PDB1xjn Structural Mechanism of Allosteric Substrate Specificity Regulation in a Ribonucleotide Reductase
Resolution2.25 Å
Binding residue
(original residue number in PDB)		D141 S142 I143 I146 R171 V177 A178 F190
Binding residue
(residue number reindexed from 1)		D140 S141 I142 I145 R170 V176 A177 F188
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) C133 N308 C310 E312 C321 T611 V612
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1xjn, PDBe:1xjn, PDBj:1xjn
PDBsum1xjn
PubMed15475969
UniProtO33839

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