Structure of PDB 7e5a Chain A Binding Site BS01

Receptor Information
>7e5a Chain A (length=465) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IHMSDPMCLIENFNEQLKVNQEALEILSAITQPVVVVAIVGLYRTGKSYL
MNKLAGKNKGFSVASTVQSHTKGIWIWCVPHPNWPNHTLVLLDTEGLGDV
EKADNKNDIQIFALALLLSSTFVYNTVNKIDQGAIDLLHNVTELTDLLKA
RNSPEDPADSASFFPDLVWTLRDFCLGLEIDGQLVTPDEYLENSLRPKQG
SDQRVQNFNLPRLCIQKFFPKKKCFIFDLPAHQKKLAQLETLPDDELEPE
FVQQVTEFCSYIFSHSMTKTLPGGIMVNGSRLKNLVLTYVNAISSGDLPC
IENAVLALAQRENSAAVQKAIAHYDQQMGLPMETLQELLDLHATSEREAI
EVFMKNSFKDVDQSFQKELETLLDAKQNDICKRNLEASSDYCSALLKDIF
GPLEEAVKQGIYSNLFIQKTEELKAKYYREPRKGIQAEEVLQKYLKSKES
VSHAILQTDQALTET
Ligand information
Ligand IDGDP
InChIInChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain7e5a Chain A Residue 501 [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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PDB7e5a Structural basis for GTP-induced dimerization and antiviral function of guanylate-binding proteins.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R48 G50 K51 S52 Y53 V67 A68 S69 R181 D182 P239 L245 L248
Binding residue
(residue number reindexed from 1)		R44 G46 K47 S48 Y49 V63 A64 S65 R172 D173 P230 L236 L239
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.5.-
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding

View graph for
Molecular Function
External links
PDB RCSB:7e5a, PDBe:7e5a, PDBj:7e5a
PDBsum7e5a
PubMed33876762
UniProtQ96PP8|GBP5_HUMAN Guanylate-binding protein 5 (Gene Name=GBP5)

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