Structure of PDB 4h84 Chain B Binding Site BS02

Receptor Information
>4h84 Chain B (length=159) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINT
GMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWT
THSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADD
IRGIQSLYG
Ligand information
Ligand IDY38
InChIInChI=1S/C26H28N2O5S/c1-19(2)24(26(30)31)28(18-17-27-25(29)22-11-7-4-8-12-22)34(32,33)23-15-13-21(14-16-23)20-9-5-3-6-10-20/h3-16,19,24H,17-18H2,1-2H3,(H,27,29)(H,30,31)/t24-/m1/s1
InChIKeyBKYHPXRQAHYJBN-XMMPIXPASA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)[CH](N(CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O
CACTVS 3.370CC(C)[C@@H](N(CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O
ACDLabs 12.01O=S(=O)(N(C(C(=O)O)C(C)C)CCNC(=O)c1ccccc1)c3ccc(c2ccccc2)cc3
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)c2ccc(cc2)c3ccccc3
OpenEye OEToolkits 1.7.6CC(C)[C@H](C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)c2ccc(cc2)c3ccccc3
FormulaC26 H28 N2 O5 S
NameN-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-valine
ChEMBLCHEMBL3971551
DrugBank
ZINCZINC000095920991
PDB chain4h84 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4h84 Crystallization of bi-functional ligand protein complexes.
Resolution1.592 Å
Binding residue
(original residue number in PDB)		L181 A182 L214 H218 E219 H222 H228 P238 Y240
Binding residue
(residue number reindexed from 1)		L77 A78 L110 H114 E115 H118 H124 P134 Y136
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H218 E219 H222 H228
Catalytic site (residue number reindexed from 1) H114 E115 H118 H124
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:4h84, PDBe:4h84, PDBj:4h84
PDBsum4h84
PubMed23567804
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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