Structure of PDB 6i10 Chain A Binding Site BS01

Receptor Information

>6i10 Chain A (length=483) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAV
CLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRR
YFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPA
DEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPAT
GYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSC
AQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTH
TGKYWTLTATGGVQSTASSKNASCYFDIEWRDRRITLRASNGKFVTSKKN
GQLAASVETAGDSELFLMKLINRPIIVFRGEHGFIGCRKVTGTLDANRSS
YDVFQLEFNDGAYNIKDSTGKYWTVGSDSAVTSSGDTPVDFFFEFCDYNK
VAIKVGGRYLKGDHAGVLKASAETVDPASLWEY

Ligand information

Ligand ID

GZK

InChI

InChI=1S/C16H14Cl2N4O3S/c17-13-2-1-10(5-14(13)18)7-21-9-19-15-12(16(21)23)6-20-22(15)11-3-4-26(24,25)8-11/h1-2,5-6,9,11H,3-4,7-8H2/t11-/m1/s1

InChIKey

PPZWUQVIYVDZNY-LLVKDONJSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(cc1CN2C=Nc3c(cnn3[C@@H]4CCS(=O)(=O)C4)C2=O)Cl)Cl
CACTVS 3.385	Clc1ccc(CN2C=Nc3n(ncc3C2=O)[CH]4CC[S](=O)(=O)C4)cc1Cl
CACTVS 3.385	Clc1ccc(CN2C=Nc3n(ncc3C2=O)[C@@H]4CC[S](=O)(=O)C4)cc1Cl
OpenEye OEToolkits 2.0.6	c1cc(c(cc1CN2C=Nc3c(cnn3C4CCS(=O)(=O)C4)C2=O)Cl)Cl

Formula

C16 H14 Cl2 N4 O3 S

Name

1-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-5-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one

PDB chain

6i10 Chain A Residue 501 [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	6i10 Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	F14 L48 A58 I93 W101 V134 E215 F216 R217
Binding residue (residue number reindexed from 1)	F4 L38 A48 I83 W91 V124 E205 F206 R207
Annotation score	1
Binding affinity	MOAD: Kd=29.5uM PDBbind-CN: -logKd/Ki=4.53,Kd=29.5uM BindingDB: IC50=734nM,Kd=29300nM

Enzymatic activity

Enzyme Commision number

Gene Ontology

	Molecular Function
GO:0003723	RNA binding
GO:0003779	actin binding
GO:0005515	protein binding
GO:0030674	protein-macromolecule adaptor activity
GO:0045296	cadherin binding
GO:0051015	actin filament binding

	Biological Process
GO:0007015	actin filament organization
GO:0007043	cell-cell junction assembly
GO:0007163	establishment or maintenance of cell polarity
GO:0010592	positive regulation of lamellipodium assembly
GO:0016477	cell migration
GO:0030035	microspike assembly
GO:0030036	actin cytoskeleton organization
GO:0030046	parallel actin filament bundle assembly
GO:0032534	regulation of microvillus assembly
GO:0032956	regulation of actin cytoskeleton organization
GO:0035089	establishment of apical/basal cell polarity
GO:0048870	cell motility
GO:0051017	actin filament bundle assembly
GO:0051491	positive regulation of filopodium assembly
GO:0071803	positive regulation of podosome assembly
GO:0090091	positive regulation of extracellular matrix disassembly

	Cellular Component
GO:0001725	stress fiber
GO:0001726	ruffle
GO:0002102	podosome
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0005856	cytoskeleton
GO:0005902	microvillus
GO:0005911	cell-cell junction
GO:0005938	cell cortex
GO:0015629	actin cytoskeleton
GO:0030027	lamellipodium
GO:0030175	filopodium
GO:0030426	growth cone
GO:0031253	cell projection membrane
GO:0042995	cell projection
GO:0044393	microspike
GO:0070062	extracellular exosome
GO:0070161	anchoring junction

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:6i10, PDBe:6i10, PDBj:6i10
PDBsum	6i10
PubMed	30773430
UniProt	Q16658\|FSCN1_HUMAN Fascin (Gene Name=FSCN1)

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