Structure of PDB 6dxz Chain A Binding Site BS03

Receptor Information

>6dxz Chain A (length=95) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PGPPLFNVSLDVAPELRWLPVLRHYDVELVRAAVAQVIGDRVPKWVLALI
EKGALKLERLLPPPFTAEIRGMCDFLNLSLADGLLVNLAYEYSAF

Ligand information

Ligand ID

WTF

InChI

InChI=1S/C21H22FN3O3S2/c1-3-30(27,28)19-7-5-4-6-16(19)20(26)25-11-10-24(13-14(25)2)21-23-17-9-8-15(22)12-18(17)29-21/h4-9,12,14H,3,10-11,13H2,1-2H3/t14-/m0/s1

InChIKey

UKQOLPNYRVPCBM-AWEZNQCLSA-N

SMILES

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)c1ccccc1C(=O)N2CCN(C[C@@H]2C)c3sc4cc(F)ccc4n3
OpenEye OEToolkits 2.0.6	CCS(=O)(=O)c1ccccc1C(=O)N2CCN(CC2C)c3nc4ccc(cc4s3)F
ACDLabs 12.01	CCS(=O)(=O)c4c(C(=O)N1C(CN(CC1)c2nc3c(s2)cc(cc3)F)C)cccc4
CACTVS 3.385	CC[S](=O)(=O)c1ccccc1C(=O)N2CCN(C[CH]2C)c3sc4cc(F)ccc4n3
OpenEye OEToolkits 2.0.6	CCS(=O)(=O)c1ccccc1C(=O)N2CCN(C[C@@H]2C)c3nc4ccc(cc4s3)F

Formula

C21 H22 F N3 O3 S2

Name

[2-(ethylsulfonyl)phenyl][(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone

PDB chain

6dxz Chain B Residue 401 [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	6dxz Molecular mechanism of activation of the immunoregulatory amidase NAAA.
Resolution	2.7 Å
Binding residue (original residue number in PDB)	A65 V66 V118 Y122 F127
Binding residue (residue number reindexed from 1)	A33 V34 V86 Y90 F95
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.5.1.23: ceramidase.
3.5.1.60: N-(long-chain-acyl)ethanolamine deacylase.

External links

PDB	RCSB:6dxz, PDBe:6dxz, PDBj:6dxz
PDBsum	6dxz
PubMed	30301806
UniProt	G1T7U7\|NAAA_RABIT N-acylethanolamine-hydrolyzing acid amidase (Gene Name=NAAA)

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