Structure of PDB 9cbh Chain A Binding Site BS01

Receptor Information

>9cbh Chain A (length=624) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ASGSALIFDEEMSRYKLLWTDPECEIEVPERLTVSYEALRTHGLAQRCKA
VPVRQATEQEILLAHSEEYLEAVKQTPGMNVEELMAFSKKYNAVYFHQNI
YHCAKLAAGATLQLVDSVMKREVRNGMALVRPPGHHSQRSAANGFCVFNN
VAFAALYAKKNYNLNRILIVDWDVHHGQGIQYCFEEDPSVLYFSWHRYEH
QSFWPNLPESDYSSVGKGKGSGFNINLPWNKVGMTNSDYLAAFFHVLLPV
AYEFDPELVIVSAGFDSAIGDPEGEMCALPEIFAHLTHLLMPLAAGKMCV
VLEGGYNLTSLGQSVCQTVHSLLGDPTPRISGLGTACDSALESIQNVRNV
QSSYWSSFKHLAQIVWPEPLKRASVRTVVVPPPGVELTLPKNCQHSGDIS
ESTAKEVQRIRDKHFHDLTDQNILRSLGNIISVLDRMMRSDEVCNGCVVV
SDLSVSVQCALQHALTEPAERVLVVYVGDGELPVKTNDGKVFLVQICTKK
CVNRLTLCLESLTAGFMQALLGLILPVAYEFNPALVLGIVEEMRVWGHMT
CLIQGLARGRMLTLLQGYDKDLLELTVSALSGASISPLGPLRAPKPEDVE
MMEKQRQRLQERWGLLRCTVSESW

Ligand information

Ligand ID

A1AVM

InChI

InChI=1S/C9H11NOS/c10-5-7-1-3-8(4-2-7)9(11)6-12/h1-4,12H,5-6,10H2

InChIKey

RSELOZFHABFVKC-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01 CACTVS 3.385	NCc1ccc(cc1)C(=O)CS
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN)C(=O)CS

Formula

C9 H11 N O S

Name

1-[4-(aminomethyl)phenyl]-2-sulfanylethan-1-one

ChEMBL

DrugBank

ZINC

PDB chain

9cbh Chain A Residue 701 [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	9cbh Design, Synthesis, and Structural Evaluation of Acetylated Phenylthioketone Inhibitors of HDAC10
Resolution	2.8 Å
Binding residue (original residue number in PDB)	A94 H136 H137 G145 F146 D174 H176 W205 E274 Y307
Binding residue (residue number reindexed from 1)	A93 H135 H136 G144 F145 D173 H175 W204 E273 Y306
Annotation score	1

External links

PDB	RCSB:9cbh, PDBe:9cbh, PDBj:9cbh
PDBsum	9cbh
PubMed
UniProt	F1QCV2\|HDA10_DANRE Polyamine deacetylase HDAC10 (Gene Name=hdac10)

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