Structure of PDB 4gr8 Chain A Binding Site BS05

Receptor Information

>4gr8 Chain A (length=152) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADIL
VVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGT
NLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQS
LY

Ligand information

Ligand ID

InChI

InChI=1S/Ca/q+2

InChIKey

BHPQYMZQTOCNFJ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	[Ca++]
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Ca+2]

Formula

Name

CALCIUM ION

PDB chain

4gr8 Chain A Residue 305 [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	4gr8 Molecular determinants of a selective matrix metalloprotease-12 inhibitor: insights from crystallography and thermodynamic studies.
Resolution	1.299 Å
Binding residue (original residue number in PDB)	D175 G176 G178 I180 D198 E201
Binding residue (residue number reindexed from 1)	D65 G66 G68 I70 D88 E91
Annotation score	4

Enzymatic activity

Catalytic site (original residue number in PDB)	H218 E219 H222 H228
Catalytic site (residue number reindexed from 1)	H108 E109 H112 H118
Enzyme Commision number	3.4.24.65: macrophage elastase.

Gene Ontology

	Molecular Function
GO:0004222	metalloendopeptidase activity
GO:0008237	metallopeptidase activity
GO:0008270	zinc ion binding

	Biological Process
GO:0006508	proteolysis

	Cellular Component
GO:0031012	extracellular matrix

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Cellular Component

External links

PDB	RCSB:4gr8, PDBe:4gr8, PDBj:4gr8
PDBsum	4gr8
PubMed	23343195
UniProt	P39900\|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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