Structure of PDB 6zrn Chain A Binding Site BS01

Receptor Information
>6zrn Chain A (length=173) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALHKVIMVGSGGVGKSALTLQFMYDEFVEDYEPTKADSYRKKVVLDGE
EVQIDILDTAGLEDYAAIRDNYFRSGEGFLLVFSITEHESFTATAEFREQ
ILRVKAEEDKIPLLVVGNKSDLEERRQVPVEEARSKAEEWGVQYVETSAK
TRANVDKVFFDLMREIRTKKMSE
Ligand information
Ligand IDGNP
InChIInChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1
InChIKeyUQABYHGXWYXDTK-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H17 N6 O13 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBLCHEMBL1233085
DrugBankDB02082
ZINCZINC000037868676
PDB chain6zrn 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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PDB6zrn Affinity maturation of the RLIP76 Ral binding domain to inform the design of stapled peptides targeting the Ral GTPases.
Resolution1.482 Å
Binding residue
(original residue number in PDB)		G24 G26 K27 S28 A29 F39 E41 Y43 P45 T46 G71 N128 K129 D131 L132 S158 A159 K160
Binding residue
(residue number reindexed from 1)		G14 G16 K17 S18 A19 F29 E31 Y33 P35 T36 G61 N118 K119 D121 L122 S148 A149 K150
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0003925 G protein activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0019003 GDP binding
GO:0031625 ubiquitin protein ligase binding
GO:0051117 ATPase binding
Biological Process
GO:0001928 regulation of exocyst assembly
GO:0001934 positive regulation of protein phosphorylation
GO:0006915 apoptotic process
GO:0007165 signal transduction
GO:0007265 Ras protein signal transduction
GO:0009267 cellular response to starvation
GO:0031623 receptor internalization
GO:0032091 negative regulation of protein binding
GO:0032092 positive regulation of protein binding
GO:0045742 positive regulation of epidermal growth factor receptor signaling pathway
GO:0051301 cell division
GO:0060178 regulation of exocyst localization
GO:0071360 cellular response to exogenous dsRNA
GO:0071902 positive regulation of protein serine/threonine kinase activity
GO:2000786 positive regulation of autophagosome assembly
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030496 midbody
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6zrn, PDBe:6zrn, PDBj:6zrn
PDBsum6zrn
PubMed33214225
UniProtP11234|RALB_HUMAN Ras-related protein Ral-B (Gene Name=RALB)

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