Structure of PDB 1mue Chain B

Receptor sequence
>1mueB (length=250) Species: 9606 (Homo sapiens) [Search protein sequence]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPS
VLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGP
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG
3D structure
PDB1mue Pharmacokinetic optimization of 3-amino-6-chloropyrazinone acetamide thrombin inhibitors. Implementation of P3 pyridine N-oxides to deliver an orally bioavailable series containing P1 N-benzylamides.
ChainB
Resolution2.0 Å
3D
structure
Catalytic site residues are labeled in the structure
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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 E194 G195 D196 S197 G198
Enzyme Commision number 3.4.21.5: thrombin.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 peptide B D21 E23 G25 M26 P28 W29 D116 H119 P120 C122 Y134 K135 R137 N159 M201 K202 R206 W207 D6 E8 G10 M11 P13 W14 D113 H116 P117 C119 Y134 K135 R137 N156 M203 K204 R210 W211
BS02 peptide B F34 K36 R67 R73 T74 R75 Y76 K81 I82 F19 K21 R62 R68 T69 R70 Y71 K77 I78
BS03 CDD B H57 Y60A L99 A190 S195 S214 W215 G216 H43 Y47 L96 A192 S197 S218 W219 G220 MOAD: Ki=2.3nM
PDBbind-CN: -logKd/Ki=8.64,Ki=2.3nM
BindingDB: Ki=2.3nM
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:1mue, PDBe:1mue, PDBj:1mue
PDBsum1mue
PubMed12657281
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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