Structure of PDB 4p4t Chain A Binding Site BS01

Receptor Information
>4p4t Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYEEKVRPCIDLIDSLRALGVEQDLALPAIAVIGDQSSGKSSVLEALSGV
ALPRRCPLVLKLKKLVNEDKWRGKVSYQDYEIEISDASEVEKEINKAQNA
IAGEGISHELITLEISSRDVPDLTLIDLPGITRVAVGNQPADIGYKIKTL
IKKYIQRQETISLVVVPSNVDIATTEALSMAQEVDPEGDRTIGILTKPDL
VDKGTEDKVVDVVRNLVFHLKKGYMIVKCRGQQEIQDQLSLSEALQREKI
FFENHPYFRDLLEEGKATVPSLAEKLTSELITHISKSLPLLENQIKETHQ
RITEELQKYGVKRKFLKERLARLTQARRRLAQFPG
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 chain4p4t Chain A Residue 701 [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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PDB4p4t Transient Dimerization of Human MxA Promotes GTP Hydrolysis, Resulting in a Mechanical Power Stroke.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S80 S81 G82 K83 S84 S85 K248 D250 K279 C280 R281 G282 Q283
Binding residue
(residue number reindexed from 1)		S37 S38 G39 K40 S41 S42 K197 D199 K228 C229 R230 G231 Q232
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=4.39,Kd=41.0uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding

View graph for
Molecular Function
External links
PDB RCSB:4p4t, PDBe:4p4t, PDBj:4p4t
PDBsum4p4t
PubMed25295396
UniProtP20591|MX1_HUMAN Interferon-induced GTP-binding protein Mx1 (Gene Name=MX1)

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