Structure of PDB 1h79 Chain A Binding Site BS01
Receptor Information
>1h79 Chain A (length=559) Species:
10665
(Tequatrovirus T4) [
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SRVFPTQRDLMAGIVSKHIAKNMVPSFIMKAHESGIIHVHDIDYSPALPF
TNCCLVDLKGMLENGFKLGNAQIETPKSIGVATAIMAQITAQVASHQYGG
TTFANVDKVLSPYVKRTYAKHIEDAEKWQIADALNYAQSKTEKDVYDAFQ
AYEYEVNTLFSSNGQTPFVTITFGTGTDWTERMIQKAILKNRIKGLGRDG
ITPIFPKLVMFVEEGVNLYKDDPNYDIKQLALECASKRMYPDIISAKNNK
AITGSSVPVSPMGCRSFLSVWKDSTGNEILDGRNNLGVVTLNLPRIALDS
YIGTQFNEQKFVELFNERMDLCFEALMCRISSLKGVKATVAPILYQEGAF
GVRLKPDDDIIELFKNGRSSVSLGYIGIHELNILVGRDIGREILTKMNAH
LKQWTERTGFAFSLYSTPAENLCYRFCKLDTEKYGSVKDVTDKGWYTNSF
HVSVEENITPFEKISREAPYHFIATGGHISYVELPDMKNNLKGLEAVWDY
AAQHLDYFGVNMPVDKCFTCGSTHEMTPTENGFVCSICGETDPKKMNTIR
RTCAYLGNP
Ligand information
Ligand ID
TTP
InChI
InChI=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
InChIKey
NHVNXKFIZYSCEB-XLPZGREQSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CC1=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 3.341
CC1=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 10.04
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
OpenEye OEToolkits 1.5.0
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.341
CC1=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
Formula
C10 H17 N2 O14 P3
Name
THYMIDINE-5'-TRIPHOSPHATE
ChEMBL
CHEMBL363559
DrugBank
DB02452
ZINC
ZINC000008215959
PDB chain
1h79 Chain A Residue 1586 [
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Receptor-Ligand Complex Structure
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PDB
1h79
Structural Basis for Allosteric Substrate Specificty Regulation in Anaerobic Ribonucleotide Reductase
Resolution
2.9 Å
Binding residue
(original residue number in PDB)
I99 E100 K103 V107 I111 Q114
Binding residue
(residue number reindexed from 1)
I73 E74 K77 V81 I85 Q88
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=4.89,Kd=13uM
Enzymatic activity
Catalytic site (original residue number in PDB)
N78 C79 M288 C290 S292 N311 Y441 E446 A580
Catalytic site (residue number reindexed from 1)
N52 C53 M262 C264 S266 N285 Y415 E420 A554
Enzyme Commision number
1.1.98.6
: ribonucleoside-triphosphate reductase (formate).
Gene Ontology
Molecular Function
GO:0003824
catalytic activity
GO:0004748
ribonucleoside-diphosphate reductase activity, thioredoxin disulfide as acceptor
GO:0008998
ribonucleoside-triphosphate reductase (thioredoxin) activity
GO:0016491
oxidoreductase activity
GO:0046872
metal ion binding
Biological Process
GO:0006260
DNA replication
GO:0009265
2'-deoxyribonucleotide biosynthetic process
Cellular Component
GO:0031250
anaerobic ribonucleoside-triphosphate reductase complex
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1h79
,
PDBe:1h79
,
PDBj:1h79
PDBsum
1h79
PubMed
11587648
UniProt
P07071
|NRDD_BPT4 Anaerobic ribonucleoside-triphosphate reductase (Gene Name=nrdD)
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