Structure of PDB 4a7b Chain A Binding Site BS01

Receptor Information
>4a7b Chain A (length=169) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFM
LPDDDVQGIQSLYGPGDED
Ligand information
Ligand ID3W5
InChIInChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23-,27-/m0/s1
InChIKeyIOEYWFCDGXVEFG-HOFKKMOUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NC5CCCS(=O)(=O)C5
OpenEye OEToolkits 1.9.2c1cc(ccc1C#C[C@@]2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)N[C@H]5CCCS(=O)(=O)C5
CACTVS 3.385O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[C@H]5CCC[S](=O)(=O)C5)cc3
ACDLabs 12.01O=S5(=O)CCCC(NC(=O)c4ccc(Oc3ccc(C#CC2(O)C1CCN(CC1)C2)cc3)cc4)C5
CACTVS 3.385O[C]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[CH]5CCC[S](=O)(=O)C5)cc3
FormulaC27 H30 N2 O5 S
NameN-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide
ChEMBL
DrugBank
ZINCZINC000073219611
PDB chain4a7b Chain A Residue 1000 [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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PDB4a7b Lead Optimisation of Selective Non-Zinc Binding Inhibitors of Mmp13. Part 2.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G183 L184 L185 V219 H222 E223 G237 L239 F241 P242 I243 Y244 T245 T247
Binding residue
(residue number reindexed from 1)		G80 L81 L82 V116 H119 E120 G134 L136 F138 P139 I140 Y141 T142 T144
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.40,IC50=39.8nM
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:4a7b, PDBe:4a7b, PDBj:4a7b
PDBsum4a7b
PubMed22153941
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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