Structure of PDB 1a0h Chain E Binding Site BS01
Receptor Information
>1a0h Chain E (length=259) Species:
9913
(Bos taurus) [
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IVEGQDAEVGLSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTVDDLLVRIGKHSRTRYERKVEKISMLDKIYIHPRYNWKENLDRDI
ALLKLKRPIELSDYIHPVCLPDKQTAAKLLHAGFKGRVTGWGNRRETWTT
SVAEVQPSVLQVVNLPLVERPVCKASTRIRITDNMFCAGYKPGEGKRGDA
CEGDSGGPFVMKSPYNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWI
QKVIDRLGS
Ligand information
Ligand ID
0G6
InChI
InChI=1S/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+,18-/m1/s1
InChIKey
DVFLYEYCMMLBTQ-VSZNYVQBSA-O
SMILES
Software
SMILES
ACDLabs 12.01
O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)C2N(C(=O)C(N)Cc1ccccc1)CCC2
CACTVS 3.370
N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
CACTVS 3.370
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
OpenEye OEToolkits 1.7.6
c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)N
OpenEye OEToolkits 1.7.6
c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O)N
Formula
C21 H34 Cl N6 O3
Name
D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide;
PPACK
ChEMBL
DrugBank
DB06841
ZINC
PDB chain
1a0h Chain E Residue 1 [
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Receptor-Ligand Complex Structure
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PDB
1a0h
New insights into the regulation of the blood clotting cascade derived from the X-ray crystal structure of bovine meizothrombin des F1 in complex with PPACK.
Resolution
3.2 Å
Binding residue
(original residue number in PDB)
H363 Y367 L416 D519 A520 S525 S546 W547 G548
Binding residue
(residue number reindexed from 1)
H43 Y47 L96 D199 A200 S205 S226 W227 G228
Annotation score
1
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:1a0h
,
PDBe:1a0h
,
PDBj:1a0h
PDBsum
1a0h
PubMed
9438869
UniProt
P00735
|THRB_BOVIN Prothrombin (Gene Name=F2)
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