Structure of PDB 6dy2 Chain B Binding Site BS01

Receptor Information
>6dy2 Chain B (length=232) Species: 10141 (Cavia porcellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CTSVVAQDSRGHIYHGRNLDYPFGDLLRKMTVDVQFLKNGQIAFTGTTFI
GYVGLWTGQSPYKFTVSGDERADKGWWWENMIAALFQGHSPVSWLIRTTL
SESEDFEASVYKLAKTPLIADVYYIVGGTAPGEGVVVTRNRGGPADIWPL
DPLNGAWFRVETNYDHWKPVPKSDDRRTPAIKALNATGQANLSLEALFQV
LSVVPVCNKITVYTTVMSAATPDKYMTRIRNL
Ligand information
Ligand IDHJA
InChIInChI=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
InChIKeyPRQLPRBNQTXHJV-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC[CH](NC(=O)OCCCCC1CCCCC1)C(S)=O
OpenEye OEToolkits 2.0.6C1CCC(CC1)CCCCOC(=O)NC(CN)C(=O)S
CACTVS 3.385NC[C@H](NC(=O)OCCCCC1CCCCC1)C(S)=O
ACDLabs 12.01NCC(C(=O)S)NC(OCCCCC1CCCCC1)=O
OpenEye OEToolkits 2.0.6C1CCC(CC1)CCCCOC(=O)N[C@@H](CN)C(=O)S
FormulaC14 H26 N2 O3 S
Name(2S)-3-amino-2-{[(4-cyclohexylbutoxy)carbonyl]amino}propanethioic S-acid
ChEMBL
DrugBank
ZINC
PDB chain6dy2 Chain B Residue 408 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6dy2 Molecular mechanism of activation of the immunoregulatory amidase NAAA.
Resolution2.706 Å
Binding residue
(original residue number in PDB)		C124 D143 Y144 F172 Y175 D192 E193 N286
Binding residue
(residue number reindexed from 1)		C1 D20 Y21 F49 Y52 D69 E70 N163
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.23: ceramidase.
3.5.1.60: N-(long-chain-acyl)ethanolamine deacylase.
External links
PDB RCSB:6dy2, PDBe:6dy2, PDBj:6dy2
PDBsum6dy2
PubMed30301806
UniProtH0VCJ6|NAAA_CAVPO N-acylethanolamine-hydrolyzing acid amidase (Gene Name=NAAA)

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