Structure of PDB 1uma Chain H Binding Site BS02

Receptor Information
>1uma Chain H (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWGQ
PSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSG
GPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQ
FGE
Ligand information
Ligand IDIN2
InChIInChI=1S/C8H18N4O3/c1-11(2)7(13)10-12(8(14)15)6-4-3-5-9/h3-6,9H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyNKYYGDMMHLUQBA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NN(C(=O)O)CCCCN)N(C)C
OpenEye OEToolkits 1.5.0CN(C)C(=O)NN(CCCCN)C(=O)O
CACTVS 3.341CN(C)C(=O)NN(CCCCN)C(O)=O
FormulaC8 H18 N4 O3
NameN,N-DIMETHYLCARBAMOYL-ALPHA-AZALYSINE
ChEMBL
DrugBank
ZINCZINC000024680440
PDB chain1uma Chain H Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1uma Human alpha-thrombin inhibition by the active site titrant N alpha-(N,N-dimethylcarbamoyl)-alpha-azalysine p-nitrophenyl ester: a comparative kinetic and X-ray crystallographic study.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H57 W60D D189 A190 C191 E192 S195 G219
Binding residue
(residue number reindexed from 1)		H43 W50 D193 A194 C195 E196 S199 G224
Annotation score1
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:1uma, PDBe:1uma, PDBj:1uma
PDBsum1uma
PubMed8637015
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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