Structure of PDB 1bqy Chain B Binding Site BS01

Receptor Information
>1bqy Chain B (length=234) Species: 39682 (Trimeresurus stejnegeri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VFGGDECNINEHRSLVVLFNSNGFLCGGTLINQDWVVTAAHCDSNNFQLL
FGVHSKKILNEDEQTRDPKEKFFCPNRKKDDEVDKDIMLIKLDSSVSNSE
HIAPLSLPSSPPSVGSVCRIMGWGKTIPTKEIYPDVPHCANINILDHAVC
RTAYSWRQVANTTLCAGILQGGRDTCHFDSGGPLICNGIFQGIVSWGGHP
CGQPGEPGVYTKVFDYLDWIKSIIAGNKDATCPP
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 chain1bqy Chain B Residue 1 [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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PDB1bqy The crystal structure of the novel snake venom plasminogen activator TSV-PA: a prototype structure for snake venom serine proteinases.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H57 D189 T190 F193 S195 S214 W215 G216 G217 H218 C220
Binding residue
(residue number reindexed from 1)		H41 D174 T175 F178 S180 S195 W196 G197 G198 H199 C201
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 H192 F193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H41 D86 H177 F178 D179 S180 G181
Enzyme Commision number 3.4.21.-
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0008236 serine-type peptidase activity
GO:0090729 toxin activity
Biological Process
GO:0006508 proteolysis
GO:0035821 modulation of process of another organism
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1bqy, PDBe:1bqy, PDBj:1bqy
PDBsum1bqy
PubMed9753698
UniProtQ91516|VSPPA_TRIST Venom plasminogen activator TSV-PA

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