Structure of PDB 1h7a Chain A Binding Site BS01

Receptor Information
>1h7a Chain A (length=563) Species: 10665 (Tequatrovirus T4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRVFPTQRDLMAGIVSKHIAKNMVPSFIMKAHESGIIHVHDIDYSPALPF
TNCCLVDLKGMLENGFKLGNAQIETPKSIGVATAIMAQITAQVASHQYGG
TTFANVDKVLSPYVKRTYAKHIEDAEKWQIADALNYAQSKTEKDVYDAFQ
AYEYEVNTLFSSNGQTPFVTITFGTGTDWTERMIQKAILKNRIKGLGRDG
ITPIFPKLVMFVEEGVNLYKDDPNYDIKQLALECASKRMYPDIISAKNNK
AITGSSVPVSPMGCRSFLSVWKDSTGNEILDGRNNLGVVTLNLPRIALDS
YIGTQFNEQKFVELFNERMDLCFEALMCRISSLKGVKATVAPILYQEGAF
GVRLKPDDDIIELFKNGRSSVSLGYIGIHELNILVGRDIGREILTKMNAH
LKQWTERTGFAFSLYSTPAENLCYRFCKLDTEKYGSVKDVTDKGWYTNSF
HVSVEENITPFEKISREAPYHFIATGGHISYVELPDMKNNLKGLEAVWDY
AAQHLDYFGVNMPVDKCFTCGSTHEMTPTENGFVCSICGETDPKKMNTIR
RTCAYLGNPNERG
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 chain1h7a Chain A Residue 1590 [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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PDB1h7a Structural Basis for Allosteric Substrate Specificty Regulation in Anaerobic Ribonucleotide Reductase
Resolution2.75 Å
Binding residue
(original residue number in PDB)		I99 E100 K103 V107 I111 Q114 K146
Binding residue
(residue number reindexed from 1)		I73 E74 K77 V81 I85 Q88 K120
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.72,Kd=19uM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1h7a, PDBe:1h7a, PDBj:1h7a
PDBsum1h7a
PubMed11587648
UniProtP07071|NRDD_BPT4 Anaerobic ribonucleoside-triphosphate reductase (Gene Name=nrdD)

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