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Receptor Information

>2fxu Chain A (length=361) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ETTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQGVDSYVGDEAQS
KRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPL
NPKANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVT
HNVPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVR
DIKEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPET
LFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIA
DRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWITKQ
EYDEAGPSIVH

Ligand ID

BID

InChI

InChI=1S/C40H68N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30-31,33-37,43,45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)/b11-8+,29-22+/t26-,27-,28-,30-,31-,33-,34+,35-,36+,37-,40-/m0/s1

InChIKey

HXZRMADPDYFMEB-CPBPHPDTSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C(/C=C/C)CC1OC(C(C)CC1)CC(=O)NCC(O)C(C(=O)NCCCC3OC2(OC(CCC2)CCC(\C=C(/C)C(O)C)C)CCC3C)C
CACTVS 3.341	CC=CC(=O)C[CH]1CC[CH](C)[CH](CC(=O)NC[CH](O)[CH](C)C(=O)NCCC[CH]2O[C]3(CCC[CH](CC[CH](C)C=C(C)[CH](C)O)O3)CC[CH]2C)O1
OpenEye OEToolkits 1.5.0	C\C=C\C(=O)C[C@H]1CC[C@@H]([C@@H](O1)CC(=O)NC[C@@H]([C@H](C)C(=O)NCCC[C@@H]2[C@H](CC[C@@]3(O2)CCC[C@H](O3)CC[C@H](C)\C=C(/C)\[C@H](C)O)C)O)C
CACTVS 3.341	C/C=C/C(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]2O[C@@]3(CCC[C@@H](CC[C@H](C)\C=C(/C)[C@H](C)O)O3)CC[C@@H]2C)O1
OpenEye OEToolkits 1.5.0	CC=CC(=O)CC1CCC(C(O1)CC(=O)NCC(C(C)C(=O)NCCCC2C(CCC3(O2)CCCC(O3)CCC(C)C=C(C)C(C)O)C)O)C

Formula

C40 H68 N2 O8

Name

BISTRAMIDE A;
(2S,3R)-3-HYDROXY-N-(3-{(2R,3S,6S,8S)-8-[(3S,4E,6S)-6-HYDROXY-3,5-DIMETHYLHEPT-4-EN-1-YL]-3-METHYL-1,7-DIOXASPIRO[5.5]U NDEC-2-YL}PROPYL)-2-METHYL-4-[({(2S,3S,6R)-3-METHYL-6-[(3E)-2-OXOPENT-3-EN-1-YL]TETRAHYDRO-2H-PYRAN-2-YL}ACETYL)AMINO]BU TANAMIDE

PDB chain

2fxu Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2fxu Structure of bistramide a-actin complex at a 1.35 A resolution
Resolution	1.35 Å
Binding residue (original residue number in PDB)	Y133 A135 I136 Y143 Y169 A170 P172 T351 F352 M355
Binding residue (residue number reindexed from 1)	Y123 A125 I126 Y133 Y159 A160 P162 T341 F342 M345
Annotation score	1
Binding affinity	MOAD: Kd=7nM PDBbind-CN: -logKd/Ki=8.15,Kd=7nM

Enzyme Commision number

3.6.4.-

	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

PDB	RCSB:2fxu, PDBe:2fxu, PDBj:2fxu
PDBsum	2fxu
PubMed	16551075
UniProt	P68135\|ACTS_RABIT Actin, alpha skeletal muscle (Gene Name=ACTA1)

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Structure of PDB 2fxu Chain A Binding Site BS04