Structure of PDB 7zhf Chain A Binding Site BS01

Receptor Information
>7zhf Chain A (length=250) Species: 2285 (Sulfolobus acidocaldarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHLEVLFQGPSYFIFVLGTAGSGKTTLVKALQDYLLNNELDTAIINLDPA
VEVLPYKPDIDAREYVDVYDVMNKYELGPNSSLVISVDLLLTKAKELKED
LNQLQANYVLVDTPGQIELFAYRDTGKILSSFISEGSKSVSVFLFDSYLS
KDPKSFLSLFLLSSSIKFRIDMPQISVLSKVDLLSSSELERMRSWIEDGS
IIDELGSIDEYSFELVKTIVENLESFPIPVSSTNFSGLDQLYAEVQKVLA
Ligand information
Ligand IDGNP
InChIInChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1
InChIKeyUQABYHGXWYXDTK-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[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=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H17 N6 O13 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBLCHEMBL1233085
DrugBankDB02082
ZINCZINC000037868676
PDB chain7zhf Chain A Residue 301 [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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PDB7zhf The GPN-loop GTPase from Sulfolobus acidocaldarius shows a scissors-like motion upon nucleotide hydrolysis
Resolution1.8 Å
Binding residue
(original residue number in PDB)
A10 G11 G13 K14 T15 T16 K170 D172 T223
Binding residue
(residue number reindexed from 1)
A20 G21 G23 K24 T25 T26 K180 D182 T233
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003924 GTPase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:7zhf, PDBe:7zhf, PDBj:7zhf
PDBsum7zhf
PubMed37962382
UniProtA0A0U2WWJ1

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