Structure of PDB 4b1w Chain B Binding Site BS02

Receptor Information
>4b1w Chain B (length=361) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TALVCDNGSGLVKAGFAGDDAPRAVFPSIVARPRHQKDSYVGDEAQSKRG
ILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPK
ANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNV
PIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIK
EKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQ
PSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRM
QKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWITKQEYD
EAGPSIVHRKC
Ligand information
Ligand IDLAB
InChIInChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1
InChIKeyNSHPHXHGRHSMIK-JRIKCGFMSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C3OC2CC(OC(O)(C1NC(=O)SC1)C2)CCC(C=CCCC(=C3)C)C
CACTVS 3.341C[C@H]\1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]3CSC(=O)N3)OC(=O)\C=C(C)/CC\C=C\1
OpenEye OEToolkits 1.5.0C[C@H]\1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)\C=C(/CC\C=C1)\C
OpenEye OEToolkits 1.5.0CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=C1)C
CACTVS 3.341C[CH]1CC[CH]2C[CH](C[C](O)(O2)[CH]3CSC(=O)N3)OC(=O)C=C(C)CCC=C1
FormulaC20 H29 N O5 S
NameLATRUNCULIN B
ChEMBLCHEMBL411879
DrugBankDB08080
ZINCZINC000005751767
PDB chain4b1w Chain B Residue 1376 [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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PDB4b1w Structures of the Phactr1 RPEL domain and RPEL motif complexes with G-actin reveal the molecular basis for actin binding cooperativity.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G15 P32 Q59 Y69 D157 R183 T186 R206 E207 R210
Binding residue
(residue number reindexed from 1)		G10 P27 Q46 Y56 D144 R170 T173 R193 E194 R197
Annotation score1
Binding affinityBindingDB: IC50=8470nM
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003785 actin monomer binding
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0005523 tropomyosin binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0019904 protein domain specific binding
GO:0031013 troponin I binding
GO:0031432 titin binding
GO:0032036 myosin heavy chain binding
GO:0042802 identical protein binding
GO:0048306 calcium-dependent protein binding
GO:0140660 cytoskeletal motor activator activity
Biological Process
GO:0010628 positive regulation of gene expression
GO:0030041 actin filament polymerization
GO:0030240 skeletal muscle thin filament assembly
GO:0048741 skeletal muscle fiber development
GO:0051017 actin filament bundle assembly
GO:0090131 mesenchyme migration
Cellular Component
GO:0001725 stress fiber
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005865 striated muscle thin filament
GO:0005884 actin filament
GO:0030027 lamellipodium
GO:0030175 filopodium
GO:0031941 filamentous actin
GO:0032432 actin filament bundle
GO:0044297 cell body
GO:0098723 skeletal muscle myofibril

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4b1w, PDBe:4b1w, PDBj:4b1w
PDBsum4b1w
PubMed23041370
UniProtP68135|ACTS_RABIT Actin, alpha skeletal muscle (Gene Name=ACTA1)

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