Structure of PDB 2znk Chain H Binding Site BS03

Receptor Information
>2znk 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 ID31U
InChIInChI=1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t15-,16+/m1/s1
InChIKeyXFNMDMGNNKIXBT-CVEARBPZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5CC(C)CC(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)N
OpenEye OEToolkits 1.7.5[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N)\N
CACTVS 3.385CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)C(N)CC(C)C)CCC2
CACTVS 3.385CC(C)C[CH](N)C(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N
FormulaC19 H29 N5 O2
NameD-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
ChEMBLCHEMBL1230016
DrugBankDB06996
ZINCZINC000039034766
PDB chain2znk Chain H Residue 3001 [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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PDB2znk Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H57 Y60A D189 A190 V213 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H43 Y47 D192 A193 V218 W220 G221 G223
Annotation score1
Binding affinityMOAD: Ki=0.02uM
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:2znk, PDBe:2znk, PDBj:2znk
PDBsum2znk
PubMed20156458
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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