Structure of PDB 6kyk Chain C Binding Site BS01

Receptor Information
>6kyk Chain C (length=169) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHMREYKLVVLGSGGVGKSALTVQFVQGIFVEKYDPTIEDSYRKQVEVDA
QQCMLEILDTAGTEQFTAMRDLYMKNGQGFALVYSITAQSTFNDLQDLRE
QILRVKDTDDVPMILVGNKCDLEDERVVGKEQGQNLARQWNNCAFLESSA
KSKINVNEIFYDLVRQINR
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 chain6kyk Chain C 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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PDB6kyk Shank3 Binds to and Stabilizes the Active Form of Rap1 and HRas GTPases via Its NTD-ANK Tandem with Distinct Mechanisms.
Resolution2.82 Å
Binding residue
(original residue number in PDB)		G13 V14 G15 K16 S17 A18 F28 V29 E30 Y32 P34 T35 G60 K117 D119 S147 A148 K149
Binding residue
(residue number reindexed from 1)		G15 V16 G17 K18 S19 A20 F30 V31 E32 Y34 P36 T37 G62 K119 D121 S149 A150 K151
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:0044877 protein-containing complex binding
Biological Process
GO:0007165 signal transduction
GO:0007264 small GTPase-mediated signal transduction
GO:0008283 cell population proliferation
GO:0017156 calcium-ion regulated exocytosis
GO:0030033 microvillus assembly
GO:0032486 Rap protein signal transduction
GO:0033625 positive regulation of integrin activation
GO:0045955 negative regulation of calcium ion-dependent exocytosis
GO:0051649 establishment of localization in cell
GO:0061028 establishment of endothelial barrier
GO:0070374 positive regulation of ERK1 and ERK2 cascade
GO:0071320 cellular response to cAMP
GO:0099010 modification of postsynaptic structure
GO:1901888 regulation of cell junction assembly
GO:2000114 regulation of establishment of cell polarity
GO:2000301 negative regulation of synaptic vesicle exocytosis
Cellular Component
GO:0005737 cytoplasm
GO:0005811 lipid droplet
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005911 cell-cell junction
GO:0016020 membrane
GO:0035577 azurophil granule membrane
GO:0045121 membrane raft
GO:0070062 extracellular exosome
GO:0070161 anchoring junction
GO:0098978 glutamatergic synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6kyk, PDBe:6kyk, PDBj:6kyk
PDBsum6kyk
PubMed31879129
UniProtP61224|RAP1B_HUMAN Ras-related protein Rap-1b (Gene Name=RAP1B)

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