Structure of PDB 1a5i Chain A Binding Site BS01

Receptor Information
>1a5i Chain A (length=265) Species: 9430 (Desmodus rotundus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TCGLRKYKEPQLHSTGGLFTDITSHPWQAAIFAQNRRSSGERFLCGGILI
SSCWVLTAAHCFQESYLPDQLKVVLGRTYRVKPGEEEQTFKVKKYIVHKE
FDDDTYNNDIALLQLKSDSPQCAQESDSVRAICLPEANLQLPDWTECELS
GYGKHKSSSPFYSEQLKEGHVRLYPSSRCAPKFLFNKTVTNNMLCAGDTR
SGEIYPNVHDACQGDSGGPLVCMNDNHMTLLGIISWGVGCGEKDVPGVYT
KVTNYLGWIRDNMHL
Ligand information
Ligand ID0GJ
InChIInChI=1S/C14H27ClN6O5/c15-6-10(22)9(2-1-5-19-14(17)18)21-11(23)7-20-13(26)8(16)3-4-12(24)25/h8-10,22H,1-7,16H2,(H,20,26)(H,21,23)(H,24,25)(H4,17,18,19)/p+1/t8-,9-,10+/m0/s1
InChIKeyXELWNHKFCNMWQO-LPEHRKFASA-O
SMILES
SoftwareSMILES
CACTVS 3.370N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
CACTVS 3.370N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
ACDLabs 12.01O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)CNC(=O)C(N)CCC(=O)O
OpenEye OEToolkits 1.7.0C(CC(C(CCl)O)NC(=O)CNC(=O)C(CCC(=O)O)N)CNC(=[NH2+])N
OpenEye OEToolkits 1.7.0C(C[C@@H]([C@@H](CCl)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N)CNC(=[NH2+])N
FormulaC14 H28 Cl N6 O5
NameL-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide
ChEMBL
DrugBank
ZINC
PDB chain1a5i Chain A Residue 245 [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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PDB1a5i Catalytic domain structure of vampire bat plasminogen activator: a molecular paradigm for proteolysis without activation cleavage.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		H57 Y99 D189 A190 C191 Q192 G193 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H60 Y106 D210 A211 C212 Q213 G214 S216 S235 W236 G237 G239
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) H60 D109 Q213 G214 D215 S216 G217
Enzyme Commision number 3.4.21.68: t-plasminogen activator.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:1a5i, PDBe:1a5i, PDBj:1a5i
PDBsum1a5i
PubMed9354616
UniProtP98119|URT1_DESRO Salivary plasminogen activator alpha 1

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