Structure of PDB 3shc Chain H Binding Site BS03

Receptor Information
>3shc Chain H (length=251) 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
G
Ligand information
Ligand IDB01
InChIInChI=1S/C20H23ClN4O2/c21-15-8-9-23-16(12-15)13-24-19(26)18-7-4-10-25(18)20(27)17(22)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,17-18H,4,7,10-11,13,22H2,(H,24,26)/t17-,18+/m1/s1
InChIKeyHLPBLACQLHRYRL-MSOLQXFVSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccn3
OpenEye OEToolkits 1.7.2c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cc(ccn3)Cl)N
CACTVS 3.370N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccn3
ACDLabs 12.01O=C(NCc1nccc(Cl)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
OpenEye OEToolkits 1.7.2c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cc(ccn3)Cl)N
FormulaC20 H23 Cl N4 O2
NameD-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide
ChEMBL
DrugBank
ZINCZINC000095920843
PDB chain3shc Chain H Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3shc Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H57 N98 A190 S195 V213 S214 W215 G216 F227
Binding residue
(residue number reindexed from 1)		H43 N95 A193 S198 V218 S219 W220 G221 F232
Annotation score1
Binding affinityMOAD: Ki=1.9uM
PDBbind-CN: -logKd/Ki=5.72,Ki=1.9uM
Enzymatic activity
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:3shc, PDBe:3shc, PDBj:3shc
PDBsum3shc
PubMed22366545
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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