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Structure of PDB 1bda Chain A Binding Site BS01

Receptor Information
>1bda Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILI
SSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKE
FDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELS
GYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTR
SGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYT
KVTNYLDWIRDNMRP
Ligand information
Ligand ID2Z0
InChIInChI=1S/C26H36ClN7O7S/c1-34(2)21-7-3-5-16-13-17(8-9-18(16)21)42(40,41)33-20(10-11-24(37)38)25(39)31-15-23(36)32-19(22(35)14-27)6-4-12-30-26(28)29/h3,5,7-9,13,19-20,33H,4,6,10-12,14-15H2,1-2H3,(H,31,39)(H,32,36)(H,37,38)(H4,28,29,30)/p+1/t19-,20-/m0/s1
InChIKeyVKQAIOBCWDJDIP-PMACEKPBSA-O
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)c1cccc2cc(ccc12)[S](=O)(=O)N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)CCl
OpenEye OEToolkits 1.7.5CN(C)c1cccc2c1ccc(c2)S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCNC(=[NH2+])N)C(=O)CCl
ACDLabs 12.01ClCC(=O)C(NC(=O)CNC(=O)C(NS(=O)(=O)c2ccc1c(cccc1N(C)C)c2)CCC(=O)O)CCCNC(=[NH2+])\\N
OpenEye OEToolkits 1.7.5CN(C)c1cccc2c1ccc(c2)S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)CCl
CACTVS 3.385CN(C)c1cccc2cc(ccc12)[S](=O)(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)CCl
FormulaC26 H37 Cl N7 O7 S
NameN-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-L-alpha-glutamyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl) butyl]glycinamide;
dansyl-Glu-Gly-Arg-chloromethyl-ketone
ChEMBL
DrugBank
ZINC
PDB chain1bda 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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PDB1bda Lysine 156 promotes the anomalous proenzyme activity of tPA: X-ray crystal structure of single-chain human tPA.
Resolution3.35 Å
Binding residue
(original residue number in PDB)		H57 Y99 R174 D189 A190 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H60 Y106 R187 D210 A211 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:1bda, PDBe:1bda, PDBj:1bda
PDBsum1bda
PubMed9305622
UniProtP00750|TPA_HUMAN Tissue-type plasminogen activator (Gene Name=PLAT)

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