Structure of PDB 6zv8 Chain H Binding Site BS03

Receptor Information
>6zv8 Chain H (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 IDQQT
InChIInChI=1S/C24H27ClFN3O5/c1-14-12-29(18(6-7-30)13-33-14)23(31)16-9-19-22(21(10-16)32-2)34-24(27-19)28-20(11-26)15-4-3-5-17(25)8-15/h3-5,8-10,14,18,20,30H,6-7,11-13H2,1-2H3,(H,27,28)/t14-,18-,20+/m0/s1
InChIKeyPLMHHBJXBHCBMU-ADLFWFRXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CN([C@H](CO1)CCO)C(=O)c2cc3c(c(c2)OC)oc(n3)N[C@H](CF)c4cccc(c4)Cl
CACTVS 3.385COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N4C[C@H](C)OC[C@@H]4CCO
OpenEye OEToolkits 2.0.7CC1CN(C(CO1)CCO)C(=O)c2cc3c(c(c2)OC)oc(n3)NC(CF)c4cccc(c4)Cl
CACTVS 3.385COc1cc(cc2nc(N[CH](CF)c3cccc(Cl)c3)oc12)C(=O)N4C[CH](C)OC[CH]4CCO
FormulaC24 H27 Cl F N3 O5
Name[2-[[(1~{S})-1-(3-chlorophenyl)-2-fluoranyl-ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
ChEMBLCHEMBL4763593
DrugBank
ZINC
PDB chain6zv8 Chain H Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zv8 Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D N98 L99 I174 D189 A190 C191 E192 S195 V213 S214 W215 G216 G219 G226 F227
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 N95 L96 I172 D192 A193 C194 E195 S198 V218 S219 W220 G221 G223 G231 F232
Annotation score1
Binding affinityMOAD: ic50=0.7nM
BindingDB: IC50=1.20nM
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 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

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Molecular Function
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Biological Process
External links
PDB RCSB:6zv8, PDBe:6zv8, PDBj:6zv8
PDBsum6zv8
PubMed33108181
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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