Structure of PDB 3ohl Chain A Binding Site BS06

Receptor Information
>3ohl 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]
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTF
SRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDD
DEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANALMYPLYHRFRLSQDDIN
GIQSLYGPP
Ligand information
Ligand IDOHL
InChIInChI=1S/C15H17N3O5S/c1-23-13-2-4-14(5-3-13)24(21,22)18(11-15(19)17-20)10-12-6-8-16-9-7-12/h2-9,20H,10-11H2,1H3,(H,17,19)
InChIKeyBWTYNJYIHZVAOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2COc1ccc(cc1)S(=O)(=O)[N@@](Cc2ccncc2)CC(=O)NO
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CC(=O)NO)Cc2ccncc2
ACDLabs 12.01O=S(=O)(N(Cc1ccncc1)CC(=O)NO)c2ccc(OC)cc2
OpenEye OEToolkits 1.7.2COc1ccc(cc1)S(=O)(=O)N(Cc2ccncc2)CC(=O)NO
FormulaC15 H17 N3 O5 S
NameN-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridin-4-ylmethyl)glycinamide;
N-Hydroxy-2-(4-methoxy-N-(pyridine-3-ylmethyl)phenylsulfonamido)acetamide
ChEMBLCHEMBL315949
DrugBank
ZINCZINC000013764109
PDB chain3ohl Chain A Residue 6 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ohl Non-Resonance Raman Difference Spectroscopy as a Tool to Probe Enthalpy-Entropy Compensation and the Interfacial Mobility Model
Resolution2.36 Å
Binding residue
(original residue number in PDB)		V163 L164 A165 L197 V198 H201 E202 H205 H211 L222 Y223
Binding residue
(residue number reindexed from 1)		V81 L82 A83 L115 V116 H119 E120 H123 H129 L138 Y139
Annotation score1
Binding affinityBindingDB: Ki=192nM
Enzymatic activity
Catalytic site (original residue number in PDB) H201 E202 H205 H211
Catalytic site (residue number reindexed from 1) H119 E120 H123 H129
Enzyme Commision number 3.4.24.17: stromelysin 1.
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:3ohl, PDBe:3ohl, PDBj:3ohl
PDBsum3ohl
PubMed
UniProtP08254|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)

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