Structure of PDB 5mjt Chain H Binding Site BS02

Receptor Information
>5mjt 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
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDSCEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand ID23U
InChIInChI=1S/C27H28ClN3O2/c28-22-14-7-9-19(17-22)18-30-26(32)23-15-8-16-31(23)27(33)25(29)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-7,9-14,17,23-25H,8,15-16,18,29H2,(H,30,32)/t23-,25+/m0/s1
InChIKeyLJTKFVOSAVCILF-UKILVPOCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCc4cccc(c4)Cl)N
CACTVS 3.341N[CH](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[CH]3C(=O)NCc4cccc(Cl)c4
ACDLabs 10.04O=C(NCc1cccc(Cl)c1)C4N(C(=O)C(N)C(c2ccccc2)c3ccccc3)CCC4
CACTVS 3.341N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4cccc(Cl)c4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(c2ccccc2)[C@H](C(=O)N3CCC[C@H]3C(=O)NCc4cccc(c4)Cl)N
FormulaC27 H28 Cl N3 O2
Namebeta-phenyl-D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
ChEMBL
DrugBank
ZINCZINC000013779051
PDB chain5mjt Chain H Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5mjt Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) pyrrolidine-2-carboxamide
Resolution1.4 Å
Binding residue
(original residue number in PDB)		Y60A W60D N98 L99 I174 S190 V213 S214 W215 G216 E217 F227
Binding residue
(residue number reindexed from 1)		Y47 W50 N95 L96 I172 S193 V218 S219 W220 G221 E222 F232
Annotation score1
Binding affinityBindingDB: IC50=12nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 E192 G193 D194 S195
Catalytic site (residue number reindexed from 1) H43 D99 E195 G196 D197 S198
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:5mjt, PDBe:5mjt, PDBj:5mjt
PDBsum5mjt
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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