Structure of PDB 4dd8 Chain A Binding Site BS01

Receptor Information
>4dd8 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]
RETRYVELYVVVDNAEFQMLGSEAAVRHRVLEVVNHVDKLYQKLNFRVVL
VGLEIWNSQDRFHVSPDPSVTLENLLTWQARRHLHDNVQLITGVDFTGTT
VGFARVSAMCSHSSGAVNQDHSKNPVGVACTMAHEMGHNLGMDHDENVQG
CRCQERFEAGRCIMAGSIGSSFPRMFSDCSQAYLESFLERPQSVCLANAP
D
Ligand information
Ligand IDBAT
InChIInChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
InChIKeyXFILPEOLDIKJHX-QYZOEREBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(C(CSc1cccs1)C(=O)NO)C(=O)NC(Cc2ccccc2)C(=O)NC
OpenEye OEToolkits 1.5.0CC(C)C[C@H]([C@H](CSc1cccs1)C(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC
CACTVS 3.341CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc2sccc2)C(=O)NO
ACDLabs 10.04O=C(NC)C(NC(=O)C(C(C(=O)NO)CSc1sccc1)CC(C)C)Cc2ccccc2
CACTVS 3.341CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)[CH](CSc2sccc2)C(=O)NO
FormulaC23 H31 N3 O4 S2
Name4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE;
BATIMASTAT;
BB94
ChEMBLCHEMBL279786
DrugBankDB03880
ZINCZINC000003789788
PDB chain4dd8 Chain A Residue 1000 [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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PDB4dd8 Structure of human ADAM-8 catalytic domain complexed with batimastat.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T299 T300 V301 G302 F303 H334 E335 H338 H344 G366 S367
Binding residue
(residue number reindexed from 1)		T99 T100 V101 G102 F103 H134 E135 H138 H144 G166 S167
Annotation score1
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:4dd8, PDBe:4dd8, PDBj:4dd8
PDBsum4dd8
PubMed22684055
UniProtP78325|ADAM8_HUMAN Disintegrin and metalloproteinase domain-containing protein 8 (Gene Name=ADAM8)

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