Structure of PDB 4phh Chain D Binding Site BS01

Receptor Information
>4phh Chain D (length=165) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NILKVIILGDSGVGKTSLMHRYVNDKYSCKATIGADFLTKEVTVATMQVW
DTAGQERGVAFYRGADCCVLVYDVTNASSFENIKSWRDEFLVHANVNSPE
TFPFVILGNKIDAEESKKIVSEKSAQELAKSLGDIPLFLTSAKNAINVDT
AFEEIARSALQQNQA
Ligand information
Ligand ID2UK
InChIInChI=1S/C16H28N7O14P3/c1-2-9(24)17-4-3-5-18-16-20-13-10(14(27)21-16)19-7-23(13)15-12(26)11(25)8(36-15)6-35-40(33,34)37-39(31,32)22-38(28,29)30/h7-8,11-12,15,25-26H,2-6H2,1H3,(H,17,24)(H,33,34)(H2,18,20,21,27)(H4,22,28,29,30,31,32)/t8-,11-,12-,15-/m1/s1
InChIKeyLHAYDHMOTPXJDJ-PMXXHBEXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC(=O)NCCCNC1=NC(=O)c2c(n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N1
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)(NP(=O)(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)N[P](O)(O)=O)[CH](O)[CH]3O)c2N1
ACDLabs 12.01O=P(O)(O)NP(=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)N[P](O)(O)=O)[C@@H](O)[C@H]3O)c2N1
FormulaC16 H28 N7 O14 P3
Name5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-N-[3-(propanoylamino)propyl]guanosine
ChEMBL
DrugBank
ZINCZINC000098208295
PDB chain4phh Chain D 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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PDB4phh Locking GTPases covalently in their functional states.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		S17 G20 K21 T22 S23 Y33 C35 A39 T40 G67 K127 D129 S158 K160
Binding residue
(residue number reindexed from 1)		S11 G14 K15 T16 S17 Y27 C29 A31 T32 G54 K110 D112 S141 K143
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:4phh, PDBe:4phh, PDBj:4phh
PDBsum4phh
PubMed26178622
UniProtP32939|YPT7_YEAST Ypt/Rab-type GTPase YPT7 (Gene Name=YPT7)

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