Structure of PDB 1h78 Chain A Binding Site BS01

Receptor Information
>1h78 Chain A (length=534) Species: 10665 (Tequatrovirus T4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSRVFPTQRDLMAGIVSKHIAKNMVPSFIMKAHESGIIHVHDIDYSPALP
FTNCCLVDLKGMLENGFKLGNAQIETPKSIGVATAIMAQITAQVASHQYG
GTTFANVDKVLSPYVKRTYAKHIEDAEKWQIADALNYAQSKTEKDVYDAF
QAYEYEVNTLFSSNTPFVTITFGTGTDWTERMIQKAILKNRIKGLGRDGI
TPIFPKLVMFVEEGVNLYKDDPNYDIKQLALECASKRMYPDIISAKNNKA
ITGSSVPVSPMGCRSFLSVWKDSTGNEILDGRNNLGVVTLNLPRIALDSY
IGTQFNEQKFVELFNERMDLCFEALMCRISSLKGVKATVAPILYQEGAFG
VRLKPDDDIIELFKNGRSSVSLGYIGIHELNILVGRDIGREILTKMNAHL
KQWTERTGFAFSLYSTPAENLCYRFCKLDTEKYGSVKDVTDKGWYTNSFH
VSVEENITPFEKISREAPYHFIATGGHISYVELPDMKNNLKGLEAVWDYA
AQHLDYFGVNMPVDKCFTMNTIRRTCAYLGNPNE
Ligand information
Ligand IDDCP
InChIInChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyRGWHQCVHVJXOKC-SHYZEUOFSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
FormulaC9 H16 N3 O13 P3
Name2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL560403
DrugBankDB03258
ZINCZINC000008215945
PDB chain1h78 Chain A Residue 1588 [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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PDB1h78 Structural Basis for Allosteric Substrate Specificty Regulation in Anaerobic Ribonucleotide Reductase
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H64 H66 D67 P444 A445 E446 N447 R451
Binding residue
(residue number reindexed from 1)		H39 H41 D42 P417 A418 E419 N420 R424
Annotation score1
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) N53 C54 M261 C263 S265 N284 Y414 E419 A527
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:1h78, PDBe:1h78, PDBj:1h78
PDBsum1h78
PubMed11587648
UniProtP07071|NRDD_BPT4 Anaerobic ribonucleoside-triphosphate reductase (Gene Name=nrdD)

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