Structure of PDB 2ziq Chain H Binding Site BS03

Receptor Information
>2ziq 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 ID26U
InChIInChI=1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1
InChIKeyAEKJCSNKYXWOAQ-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCC(C)C)\N
CACTVS 3.385CC(C)CCC(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.7.5CC(C)CCC(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)CCC(C)C)CCC2
CACTVS 3.385CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N
FormulaC19 H28 N4 O2
NameN-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
ChEMBLCHEMBL1229851
DrugBankDB06936
ZINCZINC000039029983
PDB chain2ziq Chain H Residue 701 [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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PDB2ziq Understanding Thrombin Inhibition
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H57 Y60A L99 D189 A190 V213 W215 G216
Binding residue
(residue number reindexed from 1)		H43 Y47 L96 D192 A193 V218 W220 G221
Annotation score1
Binding affinityBindingDB: Ki=1000nM
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:2ziq, PDBe:2ziq, PDBj:2ziq
PDBsum2ziq
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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