Structure of PDB 8bnx Chain A Binding Site BS01

Receptor Information
>8bnx Chain A (length=422) Species: 197162 (Deferribacter desulfuricans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLALNTEFKKAIDLATNSSKNLFITGKAGTGKSTFLKYLINELLFDAVVL
APTGVAAINIGGETIHSFFNFPINITPDKIPDLFIYDYEIYKYVNTIIID
EISMVRADLLDCIDLFLKRVKNPKLPFGGTKMIFIGDLYQLPPVLTNHQK
KAFNMEYESPYFFSAKVFKEMDMEFIEFETIYRQSDKLFIDILNRIRNNT
VTDEDIKIINSRVQDKIDNDDGYIYITTVNKKAEEINNQKLDKLKGKLYK
LNGTLKGNFDENSLPTPKNLHLKIGAQVMLLNNAPDRMWVNGTIGTITNI
FPDEMIIELALENGNIVEITPFKWDMIKFTYDKKEKKMLSETIGSYTQFP
LKLAYAITVHKSQGKTFHKVIIDTSRHFFAPGQFYVALSRCTSLDGIILT
KKITKNSIILDKKVVNFLTNFQ
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain8bnx Chain A Residue 1501 [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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PDB8bnx Structural Studies of Pif1 Helicases from Thermophilic Bacteria.
Resolution3.12 Å
Binding residue
(original residue number in PDB)		L3 A4 A29 G30 G32 K33 S34 T35 Y183 R288
Binding residue
(residue number reindexed from 1)		L2 A3 A28 G29 G31 K32 S33 T34 Y182 R287
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003678 DNA helicase activity
GO:0046872 metal ion binding
Biological Process
GO:0000723 telomere maintenance
GO:0006281 DNA repair
GO:0032508 DNA duplex unwinding

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8bnx, PDBe:8bnx, PDBj:8bnx
PDBsum8bnx
PubMed36838444
UniProtD3PAZ1

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