Structure of PDB 8p39 Chain A Binding Site BS02

Receptor Information
>8p39 Chain A (length=552) Species: 165179 (Segatella copri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTPAGMMMKFASETTKPFVDDYLLSEDVRDAVMHNYIHIHDKDYYPTKSL
TCVQHPLDVILNHGFTAGHGSSRPAKRIETAAVLACISLETCQNEMHGGQ
AIPAFDFYLAPYVRMSYQEEVKNLEKLTGEDLSNLYDAPIDDYIEKPLDG
LQGRERLEQHAINKTVNRVHQAMEAFIHNMNTIHSRGGNQVVFSSINYGT
DTSAEGRCIMREILQSTYQGVGNGETAIFPIQIWKKKRGVNYLPEDRNYD
LYKLACKVTARRFFPNFLNLDATFNQNEKWRADDPERYKWEIATMGCRTR
VFEDRWGEKTSIARGNLSFSTINIVKLAIECMGIENEKQRIDMFFAKLDN
ILDITAKQLDERFQFQKTAMAKQFPLLMKYLWVGAENLKPEETIESVINH
GTLGIGFIGLAECLVALIGKHHGESEKAQELGLKIITYMRDRANEFSEQY
HHNYSILATPAEGLSGKFTKKDRKQFGVIPGVTDRDYYTNSNHVPVYYKC
TALKKAQIEAPYHDLTRGGHIFYVEIHNPSVIESVVDMMDKYNMGYGSVN
HN
Ligand information
Ligand IDDGT
InChIInChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
InChIKeyHAAZLUGHYHWQIW-KVQBGUIXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[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(n2cnc1c2N=C(N)NC1=O)CC3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
FormulaC10 H16 N5 O13 P3
Name2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL477486
DrugBankDB02181
ZINCZINC000008215755
PDB chain8p39 Chain B Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8p39 Activity modulation in anaerobic ribonucleotide reductase: nucleotide binding to the ATP-cone mediates long-range order-disorder transitions in the active site
Resolution2.58 Å
Binding residue
(original residue number in PDB)		Q290 A294 H297 N298
Binding residue
(residue number reindexed from 1)		Q171 A175 H178 N179
Annotation score1
Enzymatic activity
Enzyme Commision number 1.17.4.2: ribonucleoside-triphosphate reductase (thioredoxin).
Gene Ontology
Molecular Function
GO:0004748 ribonucleoside-diphosphate reductase activity, thioredoxin disulfide as acceptor
GO:0005524 ATP binding
GO:0008998 ribonucleoside-triphosphate reductase (thioredoxin) activity
GO:0016491 oxidoreductase activity
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:8p39, PDBe:8p39, PDBj:8p39
PDBsum8p39
PubMed38968292
UniProtA0A3E4SF67

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