Structure of PDB 7ywp Chain A Binding Site BS01

Receptor Information
>7ywp Chain A (length=676) Species: 28151 (Serratia proteamaculans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTPPKAEKRPYPITTHGDTRVDDYYWLRDDERTDPQVLDYLQAENAFTDA
ALKPQQALRETLYEEMVARIPQQEHSVPYVRHGYRYQTRFEPGNEYAIYV
RQPQAESEHWDTLIDGNQRAEQREFYTLGGLEVSPDNQKLAVAEDFLSRR
QYDIRFKNLSDDSWTDEVLENTSGSFEWANDSATVYYVRKHAKTLLPYQV
YRHVVGTDPQLDELIYEEQDDTFYVGLEKTTSDRFILIHLSSTTTSEILL
LDADRADSTPQMFVPRRKDHEYGIDHYHQHFYIRSNKDGKNFGLYQSEQA
DEAQWQTLIAPRIEVMLEGFSLFRDWLVVEERSEGLTQLRQIHWQSGEVK
RIAFDDPTYTTWLAYNPEPETELLRYGYSSMTTPTTLYELNLDSDERVML
KQQEVKNFTPENYRSERVWVKARDGVEVPVSLVYRHDSFARGTNPLMVYG
YGSYGSSMDPAFSASRLSLLDRGFVFVLAHIRGGGELGQLWYEDGKLFKK
QNTFNDFIDVTEALIAQGYGDAKRVFAMGGSAGGLLMGAVINQAPELFNG
IVAQVPFVDVVTTMLDESIPLTTGEYDEWGNPNQQAYYDYILQYSPYDQV
KAQDYPHMLVTTGLHDSQVQYWEPAKWVAKLRELKTDDRQLLLYTDMDSG
HGGKSGRFKAYEDIALEYAFILALAE
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 chain7ywp Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ywp Crystal Structure of Inhibitor-Bound Bacterial Oligopeptidase B in the Closed State: Similarity and Difference between Protozoan and Bacterial Enzymes.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y452 Y455 S532 F558 L572 E576 Q619 V620 H652
Binding residue
(residue number reindexed from 1)		Y451 Y454 S531 F557 L571 E575 Q618 V619 H651
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.83: oligopeptidase B.
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:7ywp, PDBe:7ywp, PDBj:7ywp
PDBsum7ywp
PubMed36768612
UniProtB3VI58

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