Structure of PDB 1zxc Chain B Binding Site BS02

Receptor Information
>1zxc Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAW
DNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKML
LEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVCPK
AYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDP
DGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQ
ECFQERSN
Ligand information
Ligand IDIH6
InChIInChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyCVZIHNYAZLXRRS-HNNXBMFYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c2ccc(OCC#CC)cc2
OpenEye OEToolkits 1.5.0CC#CCOc1ccc(cc1)S(=O)(=O)[N@@]2CCSC([C@@H]2C(=O)NO)(C)C
CACTVS 3.341CC#CCOc1ccc(cc1)[S](=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO
CACTVS 3.341CC#CCOc1ccc(cc1)[S](=O)(=O)N2CCSC(C)(C)[CH]2C(=O)NO
OpenEye OEToolkits 1.5.0CC#CCOc1ccc(cc1)S(=O)(=O)N2CCSC(C2C(=O)NO)(C)C
FormulaC17 H22 N2 O5 S2
Name(3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
ChEMBLCHEMBL207729
DrugBankDB07964
ZINCZINC000003817227
PDB chain1zxc Chain B Residue 478 [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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PDB1zxc Acetylenic TACE inhibitors. Part 2: SAR of six-membered cyclic sulfonamide hydroxamates.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		T347 L348 G349 E398 L401 H405 E406 H409 H415 A439 V440
Binding residue
(residue number reindexed from 1)		T130 L131 G132 E181 L184 H188 E189 H192 H198 A222 V223
Annotation score1
Binding affinityMOAD: ic50=8nM
BindingDB: IC50=8nM
Enzymatic activity
Enzyme Commision number 3.4.24.86: ADAM 17 endopeptidase.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1zxc, PDBe:1zxc, PDBj:1zxc
PDBsum1zxc
PubMed16084720
UniProtP78536|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

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