Structure of PDB 6bto Chain A Binding Site BS03

Receptor Information
>6bto 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 IDE8P
InChIInChI=1S/C24H33N3O6/c1-2-3-5-10-17(14-19(28)26-33)23(30)27-18-12-11-16(13-18)21(27)22(29)25-20(24(31)32)15-8-6-4-7-9-15/h4,6-9,16-18,20-21,33H,2-3,5,10-14H2,1H3,(H,25,29)(H,26,28)(H,31,32)/t16-,17+,18+,20-,21-/m0/s1
InChIKeyZLHWZWQYBXYOER-SOMHSPELSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)NC(C(O)=O)c3ccccc3)CCCCC
CACTVS 3.385CCCCC[C@H](CC(=O)NO)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C(O)=O)c3ccccc3
CACTVS 3.385CCCCC[CH](CC(=O)NO)C(=O)N1[CH]2CC[CH](C2)[CH]1C(=O)N[CH](C(O)=O)c3ccccc3
OpenEye OEToolkits 2.0.6CCCCCC(CC(=O)NO)C(=O)N1C2CCC(C2)C1C(=O)NC(c3ccccc3)C(=O)O
OpenEye OEToolkits 2.0.6CCCCC[C@H](CC(=O)NO)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](c3ccccc3)C(=O)O
FormulaC24 H33 N3 O6
Name(2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6bto 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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PDB6bto Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		R8 C66 S67 Y68 V69 H93 E94 H97 W102 H103 Y127
Binding residue
(residue number reindexed from 1)		R8 C66 S67 Y68 V69 H93 E94 H97 W102 H103 Y127
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.00,IC50>10000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H93 E94 H97 H103 Y152
Catalytic site (residue number reindexed from 1) H93 E94 H97 H103 Y152
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:6bto, PDBe:6bto, PDBj:6bto
PDBsum6bto
PubMed30034610
UniProtP13497|BMP1_HUMAN Bone morphogenetic protein 1 (Gene Name=BMP1)

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