Structure of PDB 6hsx Chain H Binding Site BS03

Receptor Information
>6hsx Chain H (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand IDGOZ
InChIInChI=1S/C20H26N6O2/c21-15(9-13-5-2-1-3-6-13)20(28)26-8-4-7-16(26)19(27)24-12-14-10-17(22)25-18(23)11-14/h1-3,5-6,10-11,15-16H,4,7-9,12,21H2,(H,24,27)(H4,22,23,25)/t15-,16+/m1/s1
InChIKeyULOXRVUIRNGIOC-CVEARBPZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(N)nc(N)c3
CACTVS 3.385N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(N)nc(N)c3
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cc(nc(c3)N)N)N
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cc(nc(c3)N)N)N
FormulaC20 H26 N6 O2
Name(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
ChEMBLCHEMBL4596292
DrugBank
ZINC
PDB chain6hsx Chain H Residue 309 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hsx Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
Resolution1.56 Å
Binding residue
(original residue number in PDB)		Y60A W60D E192 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		Y47 W50 E195 S198 S219 W220 G221 G223
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 E192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H43 D99 E195 G196 D197 S198 G199
Enzyme Commision number 3.4.21.5: thrombin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005509 calcium ion binding
Biological Process
GO:0006508 proteolysis
GO:0007596 blood coagulation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6hsx, PDBe:6hsx, PDBj:6hsx
PDBsum6hsx
PubMed32011145
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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