Structure of PDB 6dy0 Chain B Binding Site BS02

Receptor Information

>6dy0 Chain B (length=231) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

CTSIVAQDSRGHVYHGRNLDYPYGSILRKLTVDVQFLKNGQIAFTGTTFI
GYVGLWTGQSPHKFTVSGDERDRGWWWENLVAALFLRHSPISWLLRTTLS
EAESFEAAVYRLAKTPLIADVYYIVGGTNPREGVVITRNRDGPADIWPLD
PLKGVWFLVETNYDHWKPAPEEDDRRTPAIKALNATGQAKLSLETLFQVL
SVVPVYNNYTIYTTVMSAASPDKYMTRIRNP

Ligand information

Ligand ID

HJA

InChI

InChI=1S/C14H26N2O3S/c15-10-12(13(17)20)16-14(18)19-9-5-4-8-11-6-2-1-3-7-11/h11-12H,1-10,15H2,(H,16,18)(H,17,20)/t12-/m0/s1

InChIKey

PRQLPRBNQTXHJV-LBPRGKRZSA-N

SMILES

Software	SMILES
CACTVS 3.385	NC[CH](NC(=O)OCCCCC1CCCCC1)C(S)=O
OpenEye OEToolkits 2.0.6	C1CCC(CC1)CCCCOC(=O)NC(CN)C(=O)S
CACTVS 3.385	NC[C@H](NC(=O)OCCCCC1CCCCC1)C(S)=O
ACDLabs 12.01	NCC(C(=O)S)NC(OCCCCC1CCCCC1)=O
OpenEye OEToolkits 2.0.6	C1CCC(CC1)CCCCOC(=O)N[C@@H](CN)C(=O)S

Formula

C14 H26 N2 O3 S

Name

(2S)-3-amino-2-{[(4-cyclohexylbutoxy)carbonyl]amino}propanethioic S-acid

ChEMBL

DrugBank

ZINC

PDB chain

6dy0 Chain B Residue 409 [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	6dy0 Molecular mechanism of activation of the immunoregulatory amidase NAAA.
Resolution	3.014 Å
Binding residue (original residue number in PDB)	C128 D147 Y148 Y179 W183 E197
Binding residue (residue number reindexed from 1)	C1 D20 Y21 Y52 W56 E70
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:6dy0, PDBe:6dy0, PDBj:6dy0
PDBsum	6dy0
PubMed	30301806
UniProt	G1T7U7\|NAAA_RABIT N-acylethanolamine-hydrolyzing acid amidase (Gene Name=NAAA)

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