Structure of PDB 7ne7 Chain A Binding Site BS01

Receptor Information
>7ne7 Chain A (length=677) Species: 28151 (Serratia proteamaculans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMTPPKAEKRPYPITTHGDTRVDDYYWLRDDERTDPQVLDYLQAENAFTD
AALKPQQALRETLYEEMVARENLYFQSVPYVRHGYRYQTRFEPGNEYAIY
VRQPQAESEHWDTLIDGNQRAEQREFYTLGGLEVSPDNQKLAVAEDFLSR
RQYDIRFKNLSDDSWTDEVLENTSGSFEWANDSATVYYVRKHAKTLLPYQ
VYRHVVGTDPQLDELIYEEQDDTFYVGLEKTTSDRFILIHLSSTTTSEIL
LLDADRADSTPQMFVPRRKDHEYGIDHYHQHFYIRSNKDGKNFGLYQSEQ
ADEAQWQTLIAPRIEVMLEGFSLFRDWLVVEERSEGLTQLRQIHWQSGEV
KRIAFDDPTYTTWLAYNPEPETELLRYGYSSMTTPTTLYELNLDSDERVM
LKQQEVKNFTPENYRSERVWVKARDGVEVPVSLVYRHDSFARGTNPLMVY
GYGSYGSSMDPAFSASRLSLLDRGFVFVLAHIRGGGELGQLWYEDGKLFK
KQNTFNDFIDVTEALIAQGYGDAKRVFAMGGSAGGLLMGAVINQAPELFN
GIVAQVPFVDVVTTMLDESIPLTTGEYDEWGNPNQQAYYDYILQYSPYDQ
VKAQDYPHMLVTTGLHDSQVQYWEPAKWVAKLRELKTDDRQLLLYTDMDS
GHGGKSGRFKAYEDIALEYAFILALAE
Ligand information
Ligand IDTCK
InChIInChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1
InChIKeyRDFCSSHDJSZMTQ-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)N[C@@H](CCCCN)C(=O)CCl
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)S(=O)(=O)NC(CCCCN)C(=O)CCl
ACDLabs 12.01O=S(=O)(NC(C(=O)CCl)CCCCN)c1ccc(cc1)C
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)N[CH](CCCCN)C(=O)CCl
FormulaC14 H21 Cl N2 O3 S
NameN-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide;
Tos-Lys-CH2Cl
ChEMBLCHEMBL466465
DrugBankDB08603
ZINCZINC000001532775
PDB chain7ne7 Chain A Residue 904 [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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PDB7ne7 The Crystal Structure of N alpha-p-tosyl-lysyl Chloromethylketone-Bound Oligopeptidase B from Serratia Proteamaculans Revealed a New Type of Inhibitor Binding
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y452 Y455 S532 A533 F558 L572 E576 Q619 V620
Binding residue
(residue number reindexed from 1)		Y452 Y455 S532 A533 F558 L572 E576 Q619 V620
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7ne7, PDBe:7ne7, PDBj:7ne7
PDBsum7ne7
PubMed
UniProtB3VI58

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