Structure of PDB 6bsl Chain A Binding Site BS03

Receptor Information
>6bsl 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 IDEVV
InChIInChI=1S/C30H40N4O11/c1-4-7-8-9-19(22(5-2)34(43)17-35)27(38)31-16-32-29(40)24-13-12-23(45-24)18-10-11-20(25(14-18)44-6-3)28(39)33-21(30(41)42)15-26(36)37/h10-14,17,19,21-22,43H,4-9,15-16H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,36,37)(H,41,42)/t19-,21+,22-/m1/s1
InChIKeySFAJGGFDBDWTMC-BAGYTPMASA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(C(CC)N(O)C=O)(CCCCC)C(NCNC(=O)c1ccc(o1)c2ccc(C(=O)NC(C(O)=O)CC(=O)O)c(c2)OCC)=O
CACTVS 3.385CCCCC[CH]([CH](CC)N(O)C=O)C(=O)NCNC(=O)c1oc(cc1)c2ccc(C(=O)N[CH](CC(O)=O)C(O)=O)c(OCC)c2
CACTVS 3.385CCCCC[C@H]([C@@H](CC)N(O)C=O)C(=O)NCNC(=O)c1oc(cc1)c2ccc(C(=O)N[C@@H](CC(O)=O)C(O)=O)c(OCC)c2
OpenEye OEToolkits 2.0.6CCCCCC(C(CC)N(C=O)O)C(=O)NCNC(=O)c1ccc(o1)c2ccc(c(c2)OCC)C(=O)NC(CC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.6CCCCC[C@H]([C@@H](CC)N(C=O)O)C(=O)NCNC(=O)c1ccc(o1)c2ccc(c(c2)OCC)C(=O)N[C@@H](CC(=O)O)C(=O)O
FormulaC30 H40 N4 O11
NameN-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid
ChEMBLCHEMBL4212386
DrugBank
ZINC
PDB chain6bsl 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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PDB6bsl Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		R61 G64 C66 S67 Y68 R72 Q77 A78 H93 E94 H97 H103
Binding residue
(residue number reindexed from 1)		R61 G64 C66 S67 Y68 R72 Q77 A78 H93 E94 H97 H103
Annotation score1
Binding affinityMOAD: Ki=6.8pM
PDBbind-CN: -logKd/Ki=9.00,IC50<1nM
BindingDB: Ki=6.8nM,IC50=<1.000000nM
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:6bsl, PDBe:6bsl, PDBj:6bsl
PDBsum6bsl
PubMed30034610
UniProtP13497|BMP1_HUMAN Bone morphogenetic protein 1 (Gene Name=BMP1)

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