Structure of PDB 8br0 Chain B Binding Site BS03

Receptor Information
>8br0 Chain B (length=398) Species: 9606,28173 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTYQSRDLVLEPIQHPKSIELGMPEVDQSVLAEVAERENVIIGVRPVDEK
SKSLIASKMYSSKGLFVKAKSSDWGPMSGFIPVDQSFAKASARRDLEKFN
EYAEQSILSGNAVSANLYLNQVRIEELVSKYESLTPLELDVDSGMYKTTA
TNGDQTIPFFLNKVTVDDKELWQVHYLREGELAPFKVIGDPVSKQPMTAD
YDLLTVMYTYGDLGPQDKVKQPLTWEQWKESVTYEDLSPKYKARYDNQAL
YEKQDGASLGMVSDRLKELKDVINTSLGRTDGLEMVHHGADDANPYAVMA
DNFPATFFVPKHFFDDDGLGEGKGSIQTYFNVNEQGAVVIQNPQEFSNFQ
QVAINASYRASLNDKWNSGLDSPLFTTKRKLSHDYLDARDEVAKKLGL
Ligand information
Ligand IDCH1
InChIInChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-6(13)3-5(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyCHKFLBOLYREYDO-SHYZEUOFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)C[C@H]2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]2O
OpenEye OEToolkits 1.5.0C1C(OC(C1O)N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2
FormulaC9 H16 N3 O13 P3
Name3'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL480328
DrugBank
ZINCZINC000031440313
PDB chain8br0 Chain B Residue 1103 [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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PDB8br0 Functional and structural insights into the multi-step activation and catalytic mechanism of bacterial ExoY nucleotidyl cyclase toxins bound to actin-profilin.
Resolution2.218 Å
Binding residue
(original residue number in PDB)		R510 K528 K535 S536 K554 A664 D665 D667 H753 N759
Binding residue
(residue number reindexed from 1)		R45 K63 K70 S71 K89 A199 D200 D202 H288 N294
Annotation score1
Enzymatic activity
Enzyme Commision number 4.6.1.1: adenylate cyclase.
Gene Ontology
Molecular Function
GO:0000774 adenyl-nucleotide exchange factor activity
GO:0001784 phosphotyrosine residue binding
GO:0003723 RNA binding
GO:0003779 actin binding
GO:0003785 actin monomer binding
GO:0005515 protein binding
GO:0005546 phosphatidylinositol-4,5-bisphosphate binding
GO:0008294 calcium- and calmodulin-responsive adenylate cyclase activity
GO:0031267 small GTPase binding
GO:0045296 cadherin binding
GO:0070064 proline-rich region binding
Biological Process
GO:0001843 neural tube closure
GO:0006357 regulation of transcription by RNA polymerase II
GO:0010634 positive regulation of epithelial cell migration
GO:0030036 actin cytoskeleton organization
GO:0030833 regulation of actin filament polymerization
GO:0030837 negative regulation of actin filament polymerization
GO:0030838 positive regulation of actin filament polymerization
GO:0032232 negative regulation of actin filament bundle assembly
GO:0032233 positive regulation of actin filament bundle assembly
GO:0032781 positive regulation of ATP-dependent activity
GO:0044087 regulation of cellular component biogenesis
GO:0050804 modulation of chemical synaptic transmission
GO:0050821 protein stabilization
GO:0051497 negative regulation of stress fiber assembly
GO:0060074 synapse maturation
GO:0098885 modification of postsynaptic actin cytoskeleton
GO:0110053 regulation of actin filament organization
GO:1900029 positive regulation of ruffle assembly
Cellular Component
GO:0005576 extracellular region
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005925 focal adhesion
GO:0005938 cell cortex
GO:0016020 membrane
GO:0070062 extracellular exosome
GO:0072562 blood microparticle
GO:0098978 glutamatergic synapse

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8br0, PDBe:8br0, PDBj:8br0
PDBsum8br0
PubMed37747912
UniProtA0A9P1NJI6;
P07737|PROF1_HUMAN Profilin-1 (Gene Name=PFN1)

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