Structure of PDB 7ajk Chain BBB Binding Site BS02

Receptor Information
>7ajk Chain BBB (length=180) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSAGQAIKCVVVGDGAVGKTCLLISYTTNAFPGEYIPTVFDNYSANVMVD
GKPVNLGLWDTAGLEDYDRLRPLSYPQTDVFLICFSLVSPASFENVRAKW
YPEVRHHCPNTPIILVGTKLDLRDDKDTIEKLKEKKLTPITYPQGLAMAK
EIGAVKYLECSALTQRGLKTVFDEAIRAVL
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 chain7ajk Chain BBB 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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PDB7ajk Structural Basis of CYRI-B Direct Competition with Scar/WAVE Complex for Rac1.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		G12 A13 G15 K16 T17 C18 F28 P29 G30 Y32 T35 G60 K116 L119
Binding residue
(residue number reindexed from 1)		G15 A16 G18 K19 T20 C21 F31 P32 G33 Y35 T38 G63 K119 L122
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:0019899 enzyme binding
GO:0019901 protein kinase binding
GO:0031996 thioesterase binding
GO:0044877 protein-containing complex binding
GO:0051022 Rho GDP-dissociation inhibitor binding
Biological Process
GO:0001764 neuron migration
GO:0001934 positive regulation of protein phosphorylation
GO:0003376 sphingosine-1-phosphate receptor signaling pathway
GO:0006954 inflammatory response
GO:0007015 actin filament organization
GO:0007155 cell adhesion
GO:0007160 cell-matrix adhesion
GO:0007163 establishment or maintenance of cell polarity
GO:0007264 small GTPase-mediated signal transduction
GO:0008045 motor neuron axon guidance
GO:0008360 regulation of cell shape
GO:0008361 regulation of cell size
GO:0009611 response to wounding
GO:0009653 anatomical structure morphogenesis
GO:0010310 regulation of hydrogen peroxide metabolic process
GO:0010591 regulation of lamellipodium assembly
GO:0010592 positive regulation of lamellipodium assembly
GO:0010595 positive regulation of endothelial cell migration
GO:0010764 negative regulation of fibroblast migration
GO:0010811 positive regulation of cell-substrate adhesion
GO:0016477 cell migration
GO:0016601 Rac protein signal transduction
GO:0030031 cell projection assembly
GO:0030032 lamellipodium assembly
GO:0030036 actin cytoskeleton organization
GO:0030041 actin filament polymerization
GO:0030334 regulation of cell migration
GO:0030865 cortical cytoskeleton organization
GO:0031116 positive regulation of microtubule polymerization
GO:0031529 ruffle organization
GO:0032707 negative regulation of interleukin-23 production
GO:0032956 regulation of actin cytoskeleton organization
GO:0034446 substrate adhesion-dependent cell spreading
GO:0035025 positive regulation of Rho protein signal transduction
GO:0035556 intracellular signal transduction
GO:0043652 engulfment of apoptotic cell
GO:0045428 regulation of nitric oxide biosynthetic process
GO:0045730 respiratory burst
GO:0048012 hepatocyte growth factor receptor signaling pathway
GO:0048261 negative regulation of receptor-mediated endocytosis
GO:0048870 cell motility
GO:0051492 regulation of stress fiber assembly
GO:0051496 positive regulation of stress fiber assembly
GO:0051668 localization within membrane
GO:0051894 positive regulation of focal adhesion assembly
GO:0060071 Wnt signaling pathway, planar cell polarity pathway
GO:0060263 regulation of respiratory burst
GO:0060326 cell chemotaxis
GO:0071526 semaphorin-plexin signaling pathway
GO:0090023 positive regulation of neutrophil chemotaxis
GO:0097178 ruffle assembly
GO:1900026 positive regulation of substrate adhesion-dependent cell spreading
GO:1902622 regulation of neutrophil migration
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005789 endoplasmic reticulum membrane
GO:0005802 trans-Golgi network
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005884 actin filament
GO:0005886 plasma membrane
GO:0005925 focal adhesion
GO:0005938 cell cortex
GO:0016020 membrane
GO:0030027 lamellipodium
GO:0030425 dendrite
GO:0030667 secretory granule membrane
GO:0031410 cytoplasmic vesicle
GO:0032587 ruffle membrane
GO:0036464 cytoplasmic ribonucleoprotein granule
GO:0042470 melanosome
GO:0042995 cell projection
GO:0043020 NADPH oxidase complex
GO:0043197 dendritic spine
GO:0045202 synapse
GO:0055038 recycling endosome membrane
GO:0070062 extracellular exosome
GO:0098794 postsynapse
GO:0098978 glutamatergic synapse
GO:0101003 ficolin-1-rich granule membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ajk, PDBe:7ajk, PDBj:7ajk
PDBsum7ajk
PubMed33217330
UniProtP63000|RAC1_HUMAN Ras-related C3 botulinum toxin substrate 1 (Gene Name=RAC1)

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