Structure of PDB 5hvk Chain D Binding Site BS01

Receptor Information
>5hvk Chain D (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASGVAVSDGVIKVFNDMKVRKSSTPEEVKKRKKAVLFCLSEDKKNIILEE
GKEILVGDVGQTVDDPYTTFVKMLPDKDCRYALYDATYETKESKKEDLVF
IFWAPESAPLKSKMIYASSKDAIKKKLTGIKHELQANCYEEVKDRCTLAE
KLGGSAVISLEGKP
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[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
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain5hvk Chain C Residue 701 [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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PDB5hvk Structural Basis for Noncanonical Substrate Recognition of Cofilin/ADF Proteins by LIM Kinases.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		A2 S3
Binding residue
(residue number reindexed from 1)		A1 S2
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003779 actin binding
GO:0005515 protein binding
GO:0051015 actin filament binding
Biological Process
GO:0000281 mitotic cytokinesis
GO:0007010 cytoskeleton organization
GO:0007266 Rho protein signal transduction
GO:0009615 response to virus
GO:0022604 regulation of cell morphogenesis
GO:0030036 actin cytoskeleton organization
GO:0030042 actin filament depolymerization
GO:0030043 actin filament fragmentation
GO:0040019 positive regulation of embryonic development
GO:0043066 negative regulation of apoptotic process
GO:0044794 positive regulation by host of viral process
GO:0051014 actin filament severing
GO:0051293 establishment of spindle localization
GO:0061001 regulation of dendritic spine morphogenesis
Cellular Component
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005886 plasma membrane
GO:0005925 focal adhesion
GO:0015629 actin cytoskeleton
GO:0016020 membrane
GO:0016363 nuclear matrix
GO:0030027 lamellipodium
GO:0030424 axon
GO:0030426 growth cone
GO:0031258 lamellipodium membrane
GO:0031982 vesicle
GO:0032587 ruffle membrane
GO:0042995 cell projection
GO:0070062 extracellular exosome

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5hvk, PDBe:5hvk, PDBj:5hvk
PDBsum5hvk
PubMed27153537
UniProtP23528|COF1_HUMAN Cofilin-1 (Gene Name=CFL1)

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