Structure of PDB 6bsm Chain A Binding Site BS03

Receptor Information
>6bsm Chain A (length=200) 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
Ligand information
Ligand IDE7D
InChIInChI=1S/C20H29N3O6/c1-3-4-5-7-15(11-23(27)13-24)19(25)21-12-22-20(26)17-10-14-8-6-9-16(28-2)18(14)29-17/h6,8-10,15,24,27H,3-5,7,11-13H2,1-2H3,(H,21,25)(H,22,26)/t15-/m1/s1
InChIKeySHHWEKDWPKWOKJ-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCC[C@H](CN(CO)O)C(=O)NCNC(=O)c1cc2cccc(c2o1)OC
CACTVS 3.385CCCCC[C@H](CN(O)CO)C(=O)NCNC(=O)c1oc2c(OC)cccc2c1
CACTVS 3.385CCCCC[CH](CN(O)CO)C(=O)NCNC(=O)c1oc2c(OC)cccc2c1
ACDLabs 12.01CCCCCC(CN(CO)O)C(=O)NCNC(=O)c2cc1c(c(ccc1)OC)o2
OpenEye OEToolkits 2.0.6CCCCCC(CN(CO)O)C(=O)NCNC(=O)c1cc2cccc(c2o1)OC
FormulaC20 H29 N3 O6
NameN-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6bsm Chain A Residue 303 [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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PDB6bsm Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		C66 S67 Y68 V69 H93 E94 H97 W102 H103
Binding residue
(residue number reindexed from 1)		C66 S67 Y68 V69 H93 E94 H97 W102 H103
Annotation score1
Binding affinityMOAD: ic50=160nM
PDBbind-CN: -logKd/Ki=6.80,IC50=160nM
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:6bsm, PDBe:6bsm, PDBj:6bsm
PDBsum6bsm
PubMed30034610
UniProtP13497|BMP1_HUMAN Bone morphogenetic protein 1 (Gene Name=BMP1)

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