Structure of PDB 1dx5 Chain N Binding Site BS03
Receptor Information
>1dx5 Chain N (length=259) Species:
9606
(Homo sapiens) [
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IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFIENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTA
NVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDA
CEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWI
QKVIDQFGE
Ligand information
Ligand ID
0GJ
InChI
InChI=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
InChIKey
XELWNHKFCNMWQO-LPEHRKFASA-O
SMILES
Software
SMILES
CACTVS 3.370
N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
CACTVS 3.370
N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
ACDLabs 12.01
O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)CNC(=O)C(N)CCC(=O)O
OpenEye OEToolkits 1.7.0
C(CC(C(CCl)O)NC(=O)CNC(=O)C(CCC(=O)O)N)CNC(=[NH2+])N
OpenEye OEToolkits 1.7.0
C(C[C@@H]([C@@H](CCl)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N)CNC(=[NH2+])N
Formula
C14 H28 Cl N6 O5
Name
L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide
ChEMBL
DrugBank
ZINC
PDB chain
1dx5 Chain N Residue 305 [
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Receptor-Ligand Complex Structure
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PDB
1dx5
Structural Basis for the Anticoagulant Activity of the Thrombin-Thrombomodulin Complex
Resolution
2.3 Å
Binding residue
(original residue number in PDB)
H57 D189 A190 S195 W215 G216
Binding residue
(residue number reindexed from 1)
H43 D199 A200 S205 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
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Molecular Function
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Biological Process
External links
PDB
RCSB:1dx5
,
PDBe:1dx5
,
PDBj:1dx5
PDBsum
1dx5
PubMed
10761923
UniProt
P00734
|THRB_HUMAN Prothrombin (Gene Name=F2)
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