Structure of PDB 5l44 Chain A Binding Site BS03

Receptor Information
>5l44 Chain A (length=662) Species: 592016 (Astrosporangium hypotensionis K-26) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENPFFAPSALPYGLPPFAEIREEHYVPAFERGMAEQLAEVEAIAGDTEAP
TFDNTVAALERSGQVLTRVSAVFFNQSSSDTNPTVQEIQKQIIPKLTQHG
DAIHLNRPLFARIKQISPDGLDAEQAWLLERYVTDFVRAGAELGAGDQER
LKALNEELSTLSTRFEQNLLAHTNASAVIVDDVAQLDGLSDDSVKAAAET
AKSRGLPGKYVIPLVLPTGQPGLAELTDRALRERIHRASIQRGVPDNEEL
IVRIATLRAERAKLLGYPTHAAYVVADQTAPTTEAVTEMLGKLTPPAVAN
AHREADELREQAGHDLEPWDWSFYAEKVLKERYAIDGRQMRPYFELDRVL
RDGVFHAATLLYGITFTERPDLVGYHPDVRVFEVFNEDGSQLGLFLGDYY
ARPSKRGGAWMNSLVKQSTLEGTRPVVVNNLNIAKPPAGEPTLMTFEEVN
TMFHEFGHALHGLFSEVHYPRFSGTAVPRDFVEYPSQVNEMWAVWPSVLA
NYARHWQTGDPMPKDLLDRMLKSQKYNQGYKTVEYLAATLLDWSWHTFQT
PPENALTFEHEALTTAGVDLKLVPPRYRSTYFAHIWSSGYSAGYYSYIWS
EVLDADTVDWFHENGGLLRENGDTFRQKLLSKGGSVDPMTAFQSFRGRTP
RIEPLLDRRGLL
Ligand information
Ligand IDK26
InChIInChI=1S/C25H34N3O8P/c1-4-15(2)23(26-16(3)29)25(33)27-21(13-17-5-9-19(30)10-6-17)24(32)28-22(37(34,35)36)14-18-7-11-20(31)12-8-18/h5-12,15,21-23,30-31H,4,13-14H2,1-3H3,(H,26,29)(H,27,33)(H,28,32)(H2,34,35,36)/t15-,21-,22+,23-/m0/s1
InChIKeyZFRNBYWFOLDQKG-FDMHNHSTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)O)P(=O)(O)O)NC(=O)C
CACTVS 3.352CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](Cc2ccc(O)cc2)[P](O)(O)=O
OpenEye OEToolkits 1.6.1CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)O)P(=O)(O)O)NC(=O)C
CACTVS 3.352CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)[P](O)(O)=O
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)P(=O)(O)O)Cc2ccc(O)cc2)C(C)CC)C
FormulaC25 H34 N3 O8 P
NameN-ACETYL-L-ILE-L-TYR-(R)-1-AMINO-2-(4-HYDROXYPHENYL)ETHYLPHOSPHONIC ACID
ChEMBLCHEMBL1233799
DrugBank
ZINCZINC000058661173
PDB chain5l44 Chain A Residue 1005 [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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PDB5l44 Crystal structure of a peptidyl-dipeptidase K-26-DCP from Actinomycete in complex with its natural inhibitor.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		R415 A418 W419 M420 H463 E464 H467 T484 R488 E492 H593 S597 Y599 Y606
Binding residue
(residue number reindexed from 1)		R406 A409 W410 M411 H454 E455 H458 T475 R479 E483 H584 S588 Y590 Y597
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.40,IC50=40uM
Enzymatic activity
Catalytic site (original residue number in PDB) H463 E464 H467 Y606
Catalytic site (residue number reindexed from 1) H454 E455 H458 Y597
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004180 carboxypeptidase activity
GO:0004222 metalloendopeptidase activity
GO:0008233 peptidase activity
GO:0008237 metallopeptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005829 cytosol
GO:0030288 outer membrane-bounded periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5l44, PDBe:5l44, PDBj:5l44
PDBsum5l44
PubMed27754586
UniProtA0A1L1QK30

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