Structure of PDB 7ovy Chain A Binding Site BS06

Receptor Information
>7ovy Chain A (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 ID2IF
InChIInChI=1S/C52H58Br4N8O14S2/c53-37-24-33(25-38(54)29-37)31-77-41-12-16-43(17-13-41)79(73,74)63-45(51(69)61-71)8-2-20-57-47(65)10-4-22-59-49(67)35-6-1-7-36(28-35)50(68)60-23-5-11-48(66)58-21-3-9-46(52(70)62-72)64-80(75,76)44-18-14-42(15-19-44)78-32-34-26-39(55)30-40(56)27-34/h1,6-7,12-19,24-30,45-46,63-64,71-72H,2-5,8-11,20-23,31-32H2,(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t45-,46-/m1/s1
InChIKeyJQLHAXGMYALIFJ-AWSIMMLFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)NCCCC(=O)NCCCC(C(=O)NO)NS(=O)(=O)c2ccc(cc2)OCc3cc(cc(c3)Br)Br)C(=O)NCCCC(=O)NCCCC(C(=O)NO)NS(=O)(=O)c4ccc(cc4)OCc5cc(cc(c5)Br)Br
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)NCCCC(=O)NCCC[C@H](C(=O)NO)NS(=O)(=O)c2ccc(cc2)OCc3cc(cc(c3)Br)Br)C(=O)NCCCC(=O)NCCC[C@H](C(=O)NO)NS(=O)(=O)c4ccc(cc4)OCc5cc(cc(c5)Br)Br
CACTVS 3.385ONC(=O)[CH](CCCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCCC[CH](N[S](=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)cc2)C(=O)NO)N[S](=O)(=O)c4ccc(OCc5cc(Br)cc(Br)c5)cc4
CACTVS 3.385ONC(=O)[C@@H](CCCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCCC[C@@H](N[S](=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)cc2)C(=O)NO)N[S](=O)(=O)c4ccc(OCc5cc(Br)cc(Br)c5)cc4
FormulaC52 H58 Br4 N8 O14 S2
Name~{N}1,~{N}3-bis[4-[[(4~{R})-4-[[4-[[3,5-bis(bromanyl)phenyl]methoxy]phenyl]sulfonylamino]-5-(oxidanylamino)-5-oxidanylidene-pentyl]amino]-4-oxidanylidene-butyl]benzene-1,3-dicarboxamide
ChEMBLCHEMBL5267938
DrugBank
ZINC
PDB chain7ovy Chain A Residue 306 [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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PDB7ovy Discovery of Dimeric Arylsulfonamides as Potent ADAM8 Inhibitors.
Resolution1.24 Å
Binding residue
(original residue number in PDB)		L181 A182 L214 H218 E219 H222 H228 P232 A234 V235 F237 P238 T239 Y240 K241
Binding residue
(residue number reindexed from 1)		L77 A78 L110 H114 E115 H118 H124 P128 A130 V131 F133 P134 T135 Y136 K137
Annotation score1
Enzymatic activity
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:7ovy, PDBe:7ovy, PDBj:7ovy
PDBsum7ovy
PubMed35111280
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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