Structure of PDB 2jih Chain B Binding Site BS01

Receptor Information
>2jih Chain B (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHRYVETMLVADQSMAEFHGSGLKHYLLTLFSVAARLYKHPSIRNSVSLV
VVKILVIHDEQKGPEVTSNAALTLRNFCNWQKQHNPPSDRDAEHYDTAIL
FTRQDLCGSQTCDTLGMADVGTVCDPSRSCSVIEDDGLQAAFTTAHELGH
VFNMPHDDAKQCASLNQDSHMMASMLSNLDHSQPWSPCSAYMITSFLDNG
HGECLMDKPQNPIQLPGDLPGTSYDANRQCQFTFGEDSKHCPTCSTLWCT
GTLVCQTKHFPWADGTSCGEGKWCINGKCVNKLVPR
Ligand information
Ligand ID097
InChIInChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
InChIKeyOCSMOTCMPXTDND-OUAUKWLOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)NC)C(C)(C)C
CACTVS 3.352CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
CACTVS 3.352CNC(=O)[CH](NC(=O)[CH](CC(C)C)[CH](O)C(=O)NO)C(C)(C)C
OpenEye OEToolkits 1.6.1CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
FormulaC15 H29 N3 O5
Name(2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide;
MARIMASTAT
ChEMBLCHEMBL279785
DrugBankDB00786
ZINCZINC000001544157
PDB chain2jih Chain B Residue 1001 [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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PDB2jih Crystal structures of human ADAMTS-1 reveal a conserved catalytic domain and a disintegrin-like domain with a fold homologous to cysteine-rich domains.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T369 L370 H401 E402 H405 H411 S432 M433 L434
Binding residue
(residue number reindexed from 1)		T114 L115 H146 E147 H150 H156 S174 M175 L176
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:2jih, PDBe:2jih, PDBj:2jih
PDBsum2jih
PubMed17897672
UniProtQ9UHI8|ATS1_HUMAN A disintegrin and metalloproteinase with thrombospondin motifs 1 (Gene Name=ADAMTS1)

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