Structure of PDB 6t53 Chain H Binding Site BS03

Receptor Information
>6t53 Chain H (length=251) 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
G
Ligand information
Ligand IDK73
InChIInChI=1S/C22H28N4O2/c23-14-17-8-10-18(11-9-17)15-25-21(27)20-7-4-12-26(20)22(28)19(24)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-20H,4,7,12-15,23-24H2,(H,25,27)/t19-,20+/m1/s1
InChIKeyMTUGEKUGFKKRIV-UXHICEINSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCc1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3)cc1
CACTVS 3.385NCc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)CN)N
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)CN)N
FormulaC22 H28 N4 O2
Name(2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide
ChEMBLCHEMBL4761989
DrugBank
ZINC
PDB chain6t53 Chain H Residue 305 [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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PDB6t53 Thrombin in Complex with a D-Phe-Pro-p-benzylamine derivative
Resolution1.35 Å
Binding residue
(original residue number in PDB)		Y60A W60D N98 D189 A190 E192 W215 G216 G219
Binding residue
(residue number reindexed from 1)		Y47 W50 N95 D192 A193 E195 W220 G221 G223
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6t53, PDBe:6t53, PDBj:6t53
PDBsum6t53
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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