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Receptor Information

>1fzz Chain A (length=240) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRE
LTFRVVVGEHNLNQNDGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLA
QSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYL
PTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQY
AVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN

Ligand ID

681

InChI

InChI=1S/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m0/s1

InChIKey

HMPQTEPEMQZWQH-ROUUACIJSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)[C@@H]([C@@H](c1nnc(o1)C(C)(C)C)O)NC(=O)CN2C(=NC=C(C2=O)N)c3ccccc3
CACTVS 3.341	CC(C)[CH](NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)N)[CH](O)c3oc(nn3)C(C)(C)C
OpenEye OEToolkits 1.5.0	CC(C)C(C(c1nnc(o1)C(C)(C)C)O)NC(=O)CN2C(=NC=C(C2=O)N)c3ccccc3
CACTVS 3.341	CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)N)[C@H](O)c3oc(nn3)C(C)(C)C
ACDLabs 10.04	O=C2C(N)=CN=C(c1ccccc1)N2CC(=O)NC(C(O)c3nnc(o3)C(C)(C)C)C(C)C

Formula

C23 H30 N6 O4

Name

2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2-HYDROXYETHYL]ACETAMIDE;
ONO-6818

PDB chain

1fzz Chain A Residue 395 [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	1fzz The crystal structure of the complex of non-peptidic inhibitor of human neutrophil elastase ONO-6818 and porcine pancreatic elastase.
Resolution	1.86 Å
Binding residue (original residue number in PDB)	H57 C191 Q192 G193 S195 S214 F215 V216
Binding residue (residue number reindexed from 1)	H45 C184 Q185 G186 S188 S207 F208 V209
Annotation score	1

Catalytic site (original residue number in PDB)	H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1)	H45 D93 Q185 G186 D187 S188 G189
Enzyme Commision number	3.4.21.36: pancreatic elastase.

	Molecular Function
GO:0004252	serine-type endopeptidase activity
GO:0005515	protein binding
GO:0008236	serine-type peptidase activity
GO:0046872	metal ion binding

	Biological Process
GO:0006508	proteolysis

	Cellular Component
GO:0005576	extracellular region
GO:0005615	extracellular space

PDB	RCSB:1fzz, PDBe:1fzz, PDBj:1fzz
PDBsum	1fzz
PubMed	11310599
UniProt	P00772\|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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Structure of PDB 1fzz Chain A Binding Site BS01