Structure of PDB 7ne7 Chain A Binding Site BS02

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 905 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		E96 H652
Binding residue
(residue number reindexed from 1)		E96 H652
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

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

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