Structure of PDB 2j83 Chain B Binding Site BS01

Receptor Information
>2j83 Chain B (length=259) Species: 188937 (Methanosarcina acetivorans C2A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIVKIPVVVHVVWNEEEENISDAQIQSQIDILNKDFRKLNSDVSQVPSVW
SNLIADLGIEFFLATKDPNGNQTTGITRTQTSVTFFTTSDEVKFASSGGE
DAWPADRYLNIWVCHVLKSEIGQDILGYAQFPGGPAETDGVVIVDAAFGT
TGTALPPFDKGRTATHEIGHWLNLYHIWGDELRFEDPCSRSDEVDDTPNQ
ADPNFGAPSYPHVSCSNGPNGDMFMNYMDYVDDKCMVMFTQGQATRVNAC
LDGPRSSFL
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 chain2j83 Chain B Residue 996 [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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PDB2j83 Substrate Specificity of a Metalloprotease of the Pappalysin Family Revealed by an Inhibitor and a Product Complex.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q185 D186 I187 L188 G189 H228 E229 H232 H238 Y292
Binding residue
(residue number reindexed from 1)		Q123 D124 I125 L126 G127 H166 E167 H170 H176 Y230
Annotation score1
Binding affinityMOAD: ic50=61uM
PDBbind-CN: -logKd/Ki=4.21,IC50=61uM
Enzymatic activity
Enzyme Commision number 3.4.24.-
Gene Ontology
Molecular Function
GO:0008237 metallopeptidase activity

View graph for
Molecular Function
External links
PDB RCSB:2j83, PDBe:2j83, PDBj:2j83
PDBsum2j83
PubMed17097044
UniProtQ8TL28|ULIL_METAC Ulilysin (Gene Name=MA_3214)

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