Structure of PDB 2w14 Chain A Binding Site BS02

Receptor Information
>2w14 Chain A (length=202) Species: 8722 (Bothrops asper) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERFSPRYIELAVVADHGIFTKYNSNLNTIRTRVHEMLNTVNGFYRSVDVH
APLANLEVWSKQDLIKVQKDSSKTLKSFGEWRERDLLPRISHDHAQLLTA
VVFDGNTIGRAYTGGMCDPRHSVGVVRDHSKNNLWVAVTMAHELGHNLGI
HHDTGSCSCGAKSCIMASVLSKVLSYEFSDCSQNQYETYLTNHNPQCILN
KP
Ligand information
Ligand IDWR2
InChIInChI=1S/C20H33N5O5S/c1-11(2)9-12(15(26)24-14(17(28)21-6)20(3,4)5)13(16(27)25-30)10-23-18(29)19-22-7-8-31-19/h7-8,11-14,30H,9-10H2,1-6H3,(H,21,28)(H,23,29)(H,24,26)(H,25,27)/t12-,13+,14-/m1/s1
InChIKeyGAHIXYNNFMCKFQ-HZSPNIEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(C(CNC(=O)c1nccs1)C(=O)NO)C(=O)NC(C(=O)NC)C(C)(C)C
CACTVS 3.341CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CNC(=O)c1sccn1)C(=O)NO)C(C)(C)C
ACDLabs 10.04O=C(NCC(C(=O)NO)C(C(=O)NC(C(=O)NC)C(C)(C)C)CC(C)C)c1nccs1
OpenEye OEToolkits 1.5.0CC(C)C[C@H]([C@H](CNC(=O)c1nccs1)C(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
CACTVS 3.341CNC(=O)[CH](NC(=O)[CH](CC(C)C)[CH](CNC(=O)c1sccn1)C(=O)NO)C(C)(C)C
FormulaC20 H33 N5 O5 S
Name(2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE
ChEMBL
DrugBankDB08733
ZINCZINC000053683325
PDB chain2w14 Chain A Residue 1204 [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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PDB2w14 High-Resolution Crystal Structure of the Snake Venom Metalloproteinase Bap1 Complexed with a Peptidomimetic: Insight Into Inhibitor Binding.
Resolution1.08 Å
Binding residue
(original residue number in PDB)		N106 T107 I108 G109 R110 H142 E143 H146 H152 S168 L170
Binding residue
(residue number reindexed from 1)		N106 T107 I108 G109 R110 H142 E143 H146 H152 S168 L170
Annotation score1
Binding affinityMOAD: ic50=22.2uM
Enzymatic activity
Enzyme Commision number 3.4.24.-
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2w14, PDBe:2w14, PDBj:2w14
PDBsum2w14
PubMed19485419
UniProtP83512|VM1B1_BOTAS Snake venom metalloproteinase BaP1

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