Structure of PDB 8pqq Chain B Binding Site BS01

Receptor Information
>8pqq Chain B (length=154) Species: 251229 (Chroococcidiopsis thermalis PCC 7203) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKRKIIYLASPYGFSQQQKTLLLPPIVRALEALGIEVWEPFARNNQIDFS
QADWAYRVAQADLQDVKNCDGIFAVVNGTPPDEGVMVQLGMAIALNKAIF
LFRDDFRRCSDNERYPLNLMLFAGLPEIGWENYYYTSVDEIQSHDKALYK
WLTG
Ligand information
Ligand IDCFB
InChIInChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1
InChIKeyWDDPHFBMKLOVOX-AYQXTPAHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1C3C(C(C(O3)CO)O)F)Cl)N
CACTVS 3.341Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3F
ACDLabs 10.04Clc1nc(c2ncn(c2n1)C3OC(C(O)C3F)CO)N
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N
FormulaC10 H11 Cl F N5 O3
Name2-CHLORO-9-(2-DEOXY-2-FLUORO-B -D-ARABINOFURANOSYL)-9H-PURIN-6-AMINE;
CLOFARABINE
ChEMBLCHEMBL1750
DrugBankDB00631
ZINCZINC000003798247
PDB chain8pqq Chain B Residue 201 [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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PDB8pqq Snapshots of the Reaction Coordinate of a Thermophilic 2'-Deoxyribonucleoside/ribonucleoside Transferase
Resolution2.23 Å
Binding residue
(original residue number in PDB)		A9 S10 F14 P40 F41 N44 D62 D82 Q88
Binding residue
(residue number reindexed from 1)		A9 S10 F14 P40 F41 N44 D62 D82 Q88
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0046872 metal ion binding
GO:0070694 deoxyribonucleoside 5'-monophosphate N-glycosidase activity
Biological Process
GO:0009159 deoxyribonucleoside monophosphate catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:8pqq, PDBe:8pqq, PDBj:8pqq
PDBsum8pqq
PubMed38449528
UniProtK9TVX3

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