Structure of PDB 4phg Chain A Binding Site BS02

Receptor Information
>4phg Chain A (length=176) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNILKVIILGDSGVGKTSLMHRYVNDKYSCQYIATIGADFLTKEVTVDGD
KVATMQVWDTAGLERFQSLGVAFYRGADCCVLVYDVTNASSFENIKSWRD
EFLVHANVNSPETFPFVILGNKIDAEESKKIVSEKSAQELAKSLGDIPLF
LTSAKNAINVDTAFEEIARSALQQNQ
Ligand information
Ligand ID2UJ
InChIInChI=1S/C16H27N6O15P3/c1-2-9(23)17-4-3-5-18-16-20-13-10(14(26)21-16)19-7-22(13)15-12(25)11(24)8(35-15)6-34-39(30,31)37-40(32,33)36-38(27,28)29/h7-8,11-12,15,24-25H,2-6H2,1H3,(H,17,23)(H,30,31)(H,32,33)(H2,27,28,29)(H2,18,20,21,26)/t8-,11-,12-,15-/m1/s1
InChIKeyKIAPQLNGDDMAAR-PMXXHBEXSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2c1NC(=NC2=O)NCCCNC(=O)CC)C(O)C3O
CACTVS 3.385CCC(=O)NCCCNC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2N1
OpenEye OEToolkits 1.9.2CCC(=O)NCCCNC1=NC(=O)c2c(n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N1
CACTVS 3.385CCC(=O)NCCCNC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c2N1
OpenEye OEToolkits 1.9.2CCC(=O)NCCCNC1=NC(=O)c2c(n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N1
FormulaC16 H27 N6 O15 P3
NameN-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate)
ChEMBL
DrugBank
ZINCZINC000098208294
PDB chain4phg Chain A Residue 202 [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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PDB4phg Locking GTPases covalently in their functional states.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G18 G20 K21 T22 S23 Y33 C35 Y37 T40 G67 N126 K127 D129 S158 A159 K160
Binding residue
(residue number reindexed from 1)		G13 G15 K16 T17 S18 Y28 C30 Y32 T35 G62 N121 K122 D124 S153 A154 K155
Annotation score2
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:4phg, PDBe:4phg, PDBj:4phg
PDBsum4phg
PubMed26178622
UniProtP32939|YPT7_YEAST Ypt/Rab-type GTPase YPT7 (Gene Name=YPT7)

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