Structure of PDB 3rly Chain H Binding Site BS04

Receptor Information
>3rly 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 IDS29
InChIInChI=1S/C23H29N5O4S/c1-16(27-33(31,32)15-18-6-3-2-4-7-18)23(30)28-13-5-8-20(28)22(29)26-14-17-9-11-19(12-10-17)21(24)25/h2-4,6-7,9-12,16,20,27H,5,8,13-15H2,1H3,(H3,24,25)(H,26,29)/t16-,20+/m1/s1
InChIKeyRXILOHGFTAPEST-UZLBHIALSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc3ccccc3
OpenEye OEToolkits 1.7.2[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NS(=O)(=O)Cc3ccccc3)\\N
ACDLabs 12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC3
CACTVS 3.370C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=N
CACTVS 3.370C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N
FormulaC23 H29 N5 O4 S
NameN-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
ChEMBLCHEMBL2152431
DrugBank
ZINCZINC000095571883
PDB chain3rly Chain H Residue 2 [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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PDB3rly Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
Resolution1.51 Å
Binding residue
(original residue number in PDB)		E97A L99 R173 I174 W215 E217
Binding residue
(residue number reindexed from 1)		E94 L96 R171 I172 W220 E222
Annotation score1
Binding affinityBindingDB: Ki=5.2nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3rly, PDBe:3rly, PDBj:3rly
PDBsum3rly
PubMed22612268
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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