Structure of PDB 4phf Chain A Binding Site BS01

Receptor Information
>4phf Chain A (length=163) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NILKVIILGDSGVGKTSLMHRYVNDKYSCTIGADFLTKEVTVDGDKVATM
QVWDTGVAFYRGADCCVLVYDVTNASSFENIKSWRDEFLVHANVNSPETF
PFVILGNKIDAEESKKIVSEKSAQELAKSLGDIPLFLTSAKNAINVDTAF
EEIARSALQQNQA
Ligand information
Ligand ID2UH
InChIInChI=1S/C16H26N6O12P2/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(33-15)6-32-36(30,31)34-35(27,28)29/h7-8,11-12,15,24-25H,2-6H2,1H3,(H,17,23)(H,30,31)(H2,27,28,29)(H2,18,20,21,26)/t8-,11-,12-,15-/m1/s1
InChIKeyCGASFCBZSMWGLJ-PMXXHBEXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)NCCCNC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.9.2CCC(=O)NCCCNC1=Nc2c(ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)C(=O)N1
CACTVS 3.385CCC(=O)NCCCNC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.9.2CCC(=O)NCCCNC1=Nc2c(ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)C(=O)N1
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(NCCCNC(=O)CC)NC1=O)C(O)C3O
FormulaC16 H26 N6 O12 P2
NameN-[3-(propanoylamino)propyl]guanosine 5'-(trihydrogen diphosphate)
ChEMBL
DrugBank
ZINCZINC000098208293
PDB chain4phf Chain A Residue 201 [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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PDB4phf Locking GTPases covalently in their functional states.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G18 V19 G20 K21 T22 S23 Y33 C35 N126 K127 D129 S158 A159 K160
Binding residue
(residue number reindexed from 1)		G12 V13 G14 K15 T16 S17 Y27 C29 N107 K108 D110 S139 A140 K141
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:4phf, PDBe:4phf, PDBj:4phf
PDBsum4phf
PubMed26178622
UniProtP32939|YPT7_YEAST Ypt/Rab-type GTPase YPT7 (Gene Name=YPT7)

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