Structure of PDB 6btn Chain A Binding Site BS03

Receptor Information
>6btn Chain A (length=201) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AATSRPERVWPDGVIPFVIGGNFTGSQRAVFRQAMRHWEKHTCVTFLERT
DEDSYIVFTYRPCGCCSYVGRRGGGPQAISIGKNCDKFGIVVHELGHVVG
FWHEHTRPDRDRHVSIVRENIQPGQEYNFLKMEPQEVESLGETYDFDSIM
HYARNTFSRGIFLDTIVPKYEVNGVKPPIGQRTRLSKGDIAQARKLYKCP
A
Ligand information
Ligand IDE8M
InChIInChI=1S/C17H30N4O3/c1-21(2)12-15-18-17(24-20-15)14(11-16(22)19-23)10-6-9-13-7-4-3-5-8-13/h13-14,23H,3-12H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyILYORWQDLYKJJF-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)Cc1noc(n1)[C@@H](CCCC2CCCCC2)CC(=O)NO
ACDLabs 12.01C(N(C)C)c1nc(on1)C(CCCC2CCCCC2)CC(NO)=O
OpenEye OEToolkits 2.0.6CN(C)Cc1nc(on1)[C@@H](CCCC2CCCCC2)CC(=O)NO
OpenEye OEToolkits 2.0.6CN(C)Cc1nc(on1)C(CCCC2CCCCC2)CC(=O)NO
CACTVS 3.385CN(C)Cc1noc(n1)[CH](CCCC2CCCCC2)CC(=O)NO
FormulaC17 H30 N4 O3
Name(3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide
ChEMBL
DrugBank
ZINC
PDB chain6btn Chain A Residue 304 [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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PDB6btn Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		N84 I90 H93 E94 H97 H103 Y152 T156 F157 G180 R182
Binding residue
(residue number reindexed from 1)		N84 I90 H93 E94 H97 H103 Y152 T156 F157 G180 R182
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.24.19: procollagen C-endopeptidase.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6btn, PDBe:6btn, PDBj:6btn
PDBsum6btn
PubMed30034610
UniProtP13497|BMP1_HUMAN Bone morphogenetic protein 1 (Gene Name=BMP1)

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