Structure of PDB 5o7e Chain A Binding Site BS03

Receptor Information
>5o7e Chain A (length=380) Species: 1498 (Hathewaya histolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YCPKTYTFDDGKVIIKAGARVEEEKVKRLYWASKEVNSQFFRVYGIDKPL
EEGNPDDILTMVIYNSPEEYKLNSVLYGYDTNNGGMYIEPEGTFFTYERE
AQESTYTLEELFRHEYTHYLQGRYAVPGQWGRTKLYDNDRLTWYEEGGAE
LFAGSTRTSGILPRKSIVSNIHNTTRNNRYKLSDTVHSKYGASFEFYNYA
CMFMDYMYNKDMGILNKLNDLAKNNDVDGYDNYIRDLSSNHALNDKYQDH
MQERIDNYENLTVPFVADDYLVRHAYKNPNEIYSEISEVAKLKDAKSEVK
KSQYFSTFTLRGSYTGGVSKGKLEDQKAMNKFIDDSLKKLDTYSWSGYKT
LTAYFTNYKVDSSNKVTYDVVFHGYLPNEG
Ligand information
Ligand ID9NB
InChIInChI=1S/C10H11NO2S/c1-7(12)8-2-4-9(5-3-8)11-10(13)6-14/h2-5,14H,6H2,1H3,(H,11,13)
InChIKeyWBJOQROPHCHERE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)c1ccc(cc1)NC(=O)CS
CACTVS 3.385CC(=O)c1ccc(NC(=O)CS)cc1
FormulaC10 H11 N O2 S
Name~{N}-(4-ethanoylphenyl)-2-sulfanyl-ethanamide
ChEMBLCHEMBL4640494
DrugBank
ZINC
PDB chain5o7e Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5o7e Discovery of a Potent Inhibitor Class with High Selectivity toward Clostridial Collagenases.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		M427 Y428 E430 H455 H459 W471 E486 E487
Binding residue
(residue number reindexed from 1)		M86 Y87 E89 H114 H118 W130 E145 E146
Annotation score1
Binding affinityMOAD: ic50=0.017uM
PDBbind-CN: -logKd/Ki=8.00,IC50=0.010uM
BindingDB: IC50=17nM
Enzymatic activity
Enzyme Commision number 3.4.24.3: microbial collagenase.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5o7e, PDBe:5o7e, PDBj:5o7e
PDBsum5o7e
PubMed28820255
UniProtQ46085|COLH_HATHI Collagenase ColH (Gene Name=colH)

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