Structure of PDB 5i2z Chain B Binding Site BS01

Receptor Information
>5i2z Chain B (length=157) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGM
ADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTH
SGGTNLFLTAVHQIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIR
GIQSLYG
Ligand information
Ligand IDV24
InChIInChI=1S/C34H41N5O12S/c1-19(2)30(34(44)45)39(52(46,47)27-14-12-25(13-15-27)24-10-8-7-9-11-24)17-26-16-38(37-36-26)33-29(35-20(3)40)32(50-23(6)43)31(49-22(5)42)28(51-33)18-48-21(4)41/h7-16,19,28-33H,17-18H2,1-6H3,(H,35,40)(H,44,45)/t28-,29-,30-,31-,32-,33-/m1/s1
InChIKeyGSNSTVUMMDDHHK-LNEPMPHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)[C@H](C(=O)O)N(Cc1cn(nn1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c3ccc(cc3)c4ccccc4
ACDLabs 12.01c1c(cccc1)c2ccc(cc2)S(=O)(N(C(C(O)=O)C(C)C)Cc4cn(C3C(NC(=O)C)C(OC(C)=O)C(OC(=O)C)C(COC(C)=O)O3)nn4)=O
CACTVS 3.385CC(C)[C@@H](N(Cc1cn(nn1)[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.4CC(C)C(C(=O)O)N(Cc1cn(nn1)C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c3ccc(cc3)c4ccccc4
CACTVS 3.385CC(C)[CH](N(Cc1cn(nn1)[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O
FormulaC34 H41 N5 O12 S
NameN-[([1,1'-biphenyl]-4-yl)sulfonyl]-N-({1-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-D-valine
ChEMBL
DrugBank
ZINCZINC000584905706
PDB chain5i2z Chain B Residue 301 [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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PDB5i2z Sugar-Based Arylsulfonamide Carboxylates as Selective and Water-Soluble Matrix Metalloproteinase-12 Inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G179 I180 A182 L214 T215 H218 Q219 H228 P238 T239 Y240
Binding residue
(residue number reindexed from 1)		G73 I74 A76 L108 T109 H112 Q113 H122 P132 T133 Y134
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H218 Q219 H222 H228
Catalytic site (residue number reindexed from 1) H112 Q113 H116 H122
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5i2z, PDBe:5i2z, PDBj:5i2z
PDBsum5i2z
PubMed27356908
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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