Structure of PDB 1a2b Chain A Binding Site BS02
Receptor Information
>1a2b Chain A (length=178) Species:
9606
(Homo sapiens) [
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IRKKLVIVGDVACGKTCLLIVFSKDQFPEVYVPTVFENYVADIEVDGKQV
ELALWDTAGQEDYDRLRPLSYPDTDVILMCFSIDSPDSLENIPEKWTPEV
KHFCPNVPIILVGNKKDLRNDEHTRRELAKMKQEPVKPEEGRDMANRIGA
FGYMECSAKTKDGVREVFEMATRAALQA
Ligand information
Ligand ID
GSP
InChI
InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKey
XOFLBQFBSOEHOG-UUOKFMHZSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.341
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.341
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
ACDLabs 10.04
S=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
Formula
C10 H16 N5 O13 P3 S
Name
5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE
ChEMBL
CHEMBL1204628
DrugBank
DB01864
ZINC
ZINC000008217391
PDB chain
1a2b Chain A Residue 538 [
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Receptor-Ligand Complex Structure
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PDB
1a2b
Crystal structure of human RhoA in a dominantly active form complexed with a GTP analogue.
Resolution
2.4 Å
Binding residue
(original residue number in PDB)
A15 C16 G17 K18 T19 C20 Y34 P36 T37 G62 K118 D120 L121 S160
Binding residue
(residue number reindexed from 1)
A12 C13 G14 K15 T16 C17 Y31 P33 T34 G59 K115 D117 L118 S157
Annotation score
3
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:0017022
myosin binding
GO:0019901
protein kinase binding
Biological Process
GO:0000902
cell morphogenesis
GO:0001764
neuron migration
GO:0001822
kidney development
GO:0001998
angiotensin-mediated vasoconstriction involved in regulation of systemic arterial blood pressure
GO:0002363
alpha-beta T cell lineage commitment
GO:0003100
regulation of systemic arterial blood pressure by endothelin
GO:0003189
aortic valve formation
GO:0006357
regulation of transcription by RNA polymerase II
GO:0007010
cytoskeleton organization
GO:0007155
cell adhesion
GO:0007160
cell-matrix adhesion
GO:0007264
small GTPase-mediated signal transduction
GO:0007266
Rho protein signal transduction
GO:0007519
skeletal muscle tissue development
GO:0010812
negative regulation of cell-substrate adhesion
GO:0010975
regulation of neuron projection development
GO:0016477
cell migration
GO:0021762
substantia nigra development
GO:0021795
cerebral cortex cell migration
GO:0021861
forebrain radial glial cell differentiation
GO:0030036
actin cytoskeleton organization
GO:0030154
cell differentiation
GO:0030334
regulation of cell migration
GO:0030521
androgen receptor signaling pathway
GO:0031122
cytoplasmic microtubule organization
GO:0032467
positive regulation of cytokinesis
GO:0032956
regulation of actin cytoskeleton organization
GO:0033144
negative regulation of intracellular steroid hormone receptor signaling pathway
GO:0033688
regulation of osteoblast proliferation
GO:0034329
cell junction assembly
GO:0034446
substrate adhesion-dependent cell spreading
GO:0035385
Roundabout signaling pathway
GO:0036089
cleavage furrow formation
GO:0038027
apolipoprotein A-I-mediated signaling pathway
GO:0042476
odontogenesis
GO:0043123
positive regulation of canonical NF-kappaB signal transduction
GO:0043149
stress fiber assembly
GO:0043297
apical junction assembly
GO:0043366
beta selection
GO:0043542
endothelial cell migration
GO:0043931
ossification involved in bone maturation
GO:0044319
wound healing, spreading of cells
GO:0045198
establishment of epithelial cell apical/basal polarity
GO:0045666
positive regulation of neuron differentiation
GO:0045792
negative regulation of cell size
GO:0046638
positive regulation of alpha-beta T cell differentiation
GO:0050919
negative chemotaxis
GO:0051301
cell division
GO:0051496
positive regulation of stress fiber assembly
GO:0051893
regulation of focal adhesion assembly
GO:0060071
Wnt signaling pathway, planar cell polarity pathway
GO:0060193
positive regulation of lipase activity
GO:0061430
bone trabecula morphogenesis
GO:0070507
regulation of microtubule cytoskeleton organization
GO:0071222
cellular response to lipopolysaccharide
GO:0071345
cellular response to cytokine stimulus
GO:0071526
semaphorin-plexin signaling pathway
GO:0071803
positive regulation of podosome assembly
GO:0071902
positive regulation of protein serine/threonine kinase activity
GO:0090051
negative regulation of cell migration involved in sprouting angiogenesis
GO:0090307
mitotic spindle assembly
GO:0090324
negative regulation of oxidative phosphorylation
GO:0097049
motor neuron apoptotic process
GO:0097498
endothelial tube lumen extension
GO:0099159
regulation of modification of postsynaptic structure
GO:1901224
positive regulation of non-canonical NF-kappaB signal transduction
GO:1902766
skeletal muscle satellite cell migration
GO:1903427
negative regulation of reactive oxygen species biosynthetic process
GO:1903673
mitotic cleavage furrow formation
GO:1904695
positive regulation of vascular associated smooth muscle contraction
GO:1904996
positive regulation of leukocyte adhesion to vascular endothelial cell
GO:1905274
regulation of modification of postsynaptic actin cytoskeleton
GO:1990869
cellular response to chemokine
GO:2000177
regulation of neural precursor cell proliferation
GO:2000406
positive regulation of T cell migration
GO:2000672
negative regulation of motor neuron apoptotic process
Cellular Component
GO:0005634
nucleus
GO:0005737
cytoplasm
GO:0005768
endosome
GO:0005789
endoplasmic reticulum membrane
GO:0005829
cytosol
GO:0005856
cytoskeleton
GO:0005886
plasma membrane
GO:0005925
focal adhesion
GO:0005938
cell cortex
GO:0009898
cytoplasmic side of plasma membrane
GO:0030027
lamellipodium
GO:0030054
cell junction
GO:0030425
dendrite
GO:0030496
midbody
GO:0030667
secretory granule membrane
GO:0031982
vesicle
GO:0032154
cleavage furrow
GO:0032587
ruffle membrane
GO:0042995
cell projection
GO:0043197
dendritic spine
GO:0043296
apical junction complex
GO:0070062
extracellular exosome
GO:0071944
cell periphery
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:1a2b
,
PDBe:1a2b
,
PDBj:1a2b
PDBsum
1a2b
PubMed
9545299
UniProt
P61586
|RHOA_HUMAN Transforming protein RhoA (Gene Name=RHOA)
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