Structure of PDB 1btw Chain A Binding Site BS01

Receptor Information
>1btw Chain A (length=223) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
AYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGVYTKVCNYVSWIKQTIASN
Ligand information
Ligand ID0ZW
InChIInChI=1S/C21H43BN4O7/c1-14(2)17(26-18(28)15(3)24-20(30)33-21(4,5)6)19(29)25-16(10-7-8-11-23)22(31)32-13-9-12-27/h14-17,27,31H,7-13,23H2,1-6H3,(H,24,30)(H,25,29)(H,26,28)/p+1/t15-,16-,17-/m0/s1
InChIKeyJPOFXBAJTXFLAJ-ULQDDVLXSA-O
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(=O)N[CH](CCCC[NH3+])B(O)OCCCO
CACTVS 3.341CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])B(O)OCCCO
OpenEye OEToolkits 1.5.0B([C@H](CCCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(O)OCCCO
OpenEye OEToolkits 1.5.0B(C(CCCC[NH3+])NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OC(C)(C)C)(O)OCCCO
ACDLabs 10.04O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(O)OCCCO)CCCC[NH3+])C(C)C)C
FormulaC21 H44 B N4 O7
NameN-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide
ChEMBL
DrugBank
ZINC
PDB chain1btw Chain A Residue 732 [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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PDB1btw Episelection: novel Ki approximately nanomolar inhibitors of serine proteases selected by binding or chemistry on an enzyme surface.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H57 L99 D189 S190 Q192 G193 S195 S214 W215 G216 S217
Binding residue
(residue number reindexed from 1)		H40 L81 D171 S172 Q174 G175 S177 S192 W193 G194 S195
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H40 D84 Q174 G175 D176 S177 G178
Enzyme Commision number 3.4.21.4: trypsin.
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
GO:0097655 serpin family protein binding
Biological Process
GO:0006508 proteolysis
GO:0007586 digestion
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0097180 serine protease inhibitor complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1btw, PDBe:1btw, PDBj:1btw
PDBsum1btw
PubMed7599119
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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