Structure of PDB 1eub Chain A Binding Site BS05

Receptor Information
>1eub Chain A (length=171) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFM
LPDDDVQGIQSLYGPGDEDPN
Ligand information
Ligand IDHAV
InChIInChI=1S/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/t4-/m1/s1
InChIKeyUSSBBYRBOWZYSB-SCSAIBSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)[CH](N)C(=O)NO
OpenEye OEToolkits 1.5.0CC(C)[C@H](C(=O)NO)N
CACTVS 3.341CC(C)[C@@H](N)C(=O)NO
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NO)N
ACDLabs 10.04O=C(NO)C(N)C(C)C
FormulaC5 H12 N2 O2
NameHYDROXYAMINOVALINE
ChEMBL
DrugBankDB02697
ZINCZINC000003997609
PDB chain1eub Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eub Solution structure of the catalytic domain of human collagenase-3 (MMP-13) complexed to a potent non-peptidic sulfonamide inhibitor: binding comparison with stromelysin-1 and collagenase-1.
ResolutionN/A
Binding residue
(original residue number in PDB)		L184 A186 H222 E223 H226 H232
Binding residue
(residue number reindexed from 1)		L81 A83 H119 E120 H123 H129
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.72,Ki=1.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) H222 E223 H226 H232
Catalytic site (residue number reindexed from 1) H119 E120 H123 H129
Enzyme Commision number 3.4.24.-
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:1eub, PDBe:1eub, PDBj:1eub
PDBsum1eub
PubMed10926524
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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