Structure of PDB 6cym Chain A Binding Site BS02

Receptor Information
>6cym Chain A (length=250) 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
Ligand information
Ligand ID71F
InChIInChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKeyILUJQPXNXACGAN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01COc1c(C(O)=O)cccc1
CACTVS 3.385COc1ccccc1C(O)=O
OpenEye OEToolkits 2.0.5COc1ccccc1C(=O)O
FormulaC8 H8 O3
Name2-methoxybenzoic acid
ChEMBLCHEMBL192311
DrugBank
ZINCZINC000000388432
PDB chain6cym Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cym Reversible covalent direct thrombin inhibitors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		S219 V239
Binding residue
(residue number reindexed from 1)		S198 V218
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D113 E216 G217 D218 S219 G220
Catalytic site (residue number reindexed from 1) H43 D99 E195 G196 D197 S198 G199
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:6cym, PDBe:6cym, PDBj:6cym
PDBsum6cym
PubMed30071045
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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