Structure of PDB 8p23 Chain A Binding Site BS01

Receptor Information
>8p23 Chain A (length=686) Species: 165179 (Segatella copri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IQTVVKRDGRIVGFNEQKIMAAIRKAMLHTDKGEDTTLIEQITDHISYKS
QMSVEAIQDAIEMELMKSARKDVAQKYIAYRNQRNIARKAKTRDVFMSIV
NAKNNDITRENANMNADTPAGMMMKFASETTKPFVDDYLLSEDVRDAVMH
NYIHIHDKDYYPTKSLTCVQHPLDVILNHGFPAKRIETAAVLACISLETC
QNEMHGGQAIPAFDFYLAPYVRMSYQEEVKNLEKLTGEDLSNLYDAPIDD
YIEKPLDGLQGRERLEQHAINKTVNRVHQAMEAFIHNMNTIHVVFSSINY
GTDTSAEGRCIMREILQSTYQGVGNGETAIFPIQIWKKKRGVNYLPEDRN
YDLYKLACKVTARRFFPNFLNLDATFNQNEKWRADDPERYKWEIATMGCR
TRVFEDRWGEKTSIARGNLSFSTINIVKLAIECMGIENEKQRIDMFFAKL
DNILDITAKQLDERFQFQKTAMAKQFPLLMKYLWVGAENLKPEETIESVI
NHGTLGIGFIGLAECLVALIGKHHGESEKAQELGLKIITYMRDRANEFSE
QYHHNYSILATPAEGLSGKFTKKDRKQFGVIPGVTDRDYYTNSNHVPVYY
KCTALKKAQIEAPYHDLTRGGHIFYVEIDGDATHNPSVIESVVDMMDKYN
MGYGSVNHNKLQRLVGTTDRWNSGKLAELHDRVTHI
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8p23 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8p23 Activity modulation in anaerobic ribonucleotide reductase: nucleotide binding to the ATP-cone mediates long-range order-disorder transitions in the active site
Resolution3.17 Å
Binding residue
(original residue number in PDB)		K19 K26 Y80 Y83 R87
Binding residue
(residue number reindexed from 1)		K18 K25 Y77 Y80 R84
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:8p23, PDBe:8p23, PDBj:8p23
PDBsum8p23
PubMed38968292
UniProtA0A3E4SF67

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