Structure of PDB 1g49 Chain B Binding Site BS06

Receptor Information
>1g49 Chain B (length=173) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTF
SRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDD
DEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRF
RLSQDDINGIQSLYGPPPDSPET
Ligand information
Ligand ID111
InChIInChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1
InChIKeyULDXUWXTVRRUND-SWLSCSKDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCOc1ccc(cc1)[S](=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CCCCOc1ccc(cc1)S(=O)(=O)[N@@]2C[C@H](C[C@@H]2C(=O)NO)NS(=O)(=O)C
OpenEye OEToolkits 1.5.0CCCCOc1ccc(cc1)S(=O)(=O)N2CC(CC2C(=O)NO)NS(=O)(=O)C
CACTVS 3.341CCCCOc1ccc(cc1)[S](=O)(=O)N2C[CH](C[CH]2C(=O)NO)N[S](C)(=O)=O
ACDLabs 10.04O=S(=O)(c1ccc(OCCCC)cc1)N2C(C(=O)NO)CC(NS(=O)(=O)C)C2
FormulaC16 H25 N3 O7 S2
Name(1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO-(4S)-METHANESULFONYLAMINO-PYRROLIDINE
ChEMBLCHEMBL358064
DrugBankDB02367
ZINCZINC000003870354
PDB chain1g49 Chain B Residue 901 [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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PDB1g49 Development of new hydroxamate matrix metalloproteinase inhibitors derived from functionalized 4-aminoprolines.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L664 A665 L697 H701 E702 H705 H711 L718 P721 L722
Binding residue
(residue number reindexed from 1)		L82 A83 L115 H119 E120 H123 H129 L136 P139 L140
Annotation score1
Binding affinityMOAD: ic50=16nM
PDBbind-CN: -logKd/Ki=7.80,IC50=16nM
BindingDB: IC50=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) H701 E702 H705 H711
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:1g49, PDBe:1g49, PDBj:1g49
PDBsum1g49
PubMed11150165
UniProtP08254|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)

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