Structure of PDB 5ahg Chain H Binding Site BS03

Receptor Information
>5ahg 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
ALMKLKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPS
VLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGP
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG
Ligand information
Ligand IDY4L
InChIInChI=1S/C8H11ClN2O2S/c1-11(2)14(12,13)10-8-5-3-7(9)4-6-8/h3-6,10H,1-2H3
InChIKeyKDRCAWRLJXSNGE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)S(=O)(=O)Nc1ccc(cc1)Cl
ACDLabs 12.01Clc1ccc(NS(=O)(=O)N(C)C)cc1
CACTVS 3.385CN(C)[S](=O)(=O)Nc1ccc(Cl)cc1
FormulaC8 H11 Cl N2 O2 S
Name((4-Chlorophenyl)sulfamoyl))dimethylamine
ChEMBL
DrugBank
ZINCZINC000005718118
PDB chain5ahg Chain H Residue 1253 [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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PDB5ahg Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
Resolution1.24 Å
Binding residue
(original residue number in PDB)		D189 A190 C191 E192 V213 W215 G216 G219 C220 G226 F227
Binding residue
(residue number reindexed from 1)		D191 A192 C193 E194 V217 W219 G220 G222 C223 G230 F231
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:5ahg, PDBe:5ahg, PDBj:5ahg
PDBsum5ahg
PubMed26270568
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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