Structure of PDB 1k22 Chain H Binding Site BS05

Receptor Information
>1k22 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 IDMEL
InChIInChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
InChIKeyDKWNMCUOEDMMIN-PKOBYXMFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=N)c1ccc(CNC(=O)[CH]2CCN2C(=O)[CH](NCC(O)=O)C3CCCCC3)cc1
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)O)C2CCCCC2)CC3
OpenEye OEToolkits 1.5.0c1cc(ccc1CNC(=O)C2CCN2C(=O)C(C3CCCCC3)NCC(=O)O)C(=N)N
OpenEye OEToolkits 1.5.0c1cc(ccc1CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC(=O)O)C(=N)N
CACTVS 3.341NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C3CCCCC3)cc1
FormulaC22 H31 N5 O4
Name[((1R)-2-{(2S)-2-[({4-[AMINO(IMINO)METHYL]BENZYL}AMINO)CARBONYL]AZETIDINYL}-1-CYCLOHEXYL-2-OXOETHYL)AMINO]ACETIC ACID;
MELAGATRAN (ASTRA-ZENECA)
ChEMBLCHEMBL266349
DrugBankDB13616
ZINCZINC000003809827
PDB chain1k22 Chain H Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1k22 Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D L99 I174 D189 A190 S195 W215 G216 E217 G219 C220
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 L96 I172 D192 A193 S198 W220 G221 E222 G223 C224
Annotation score1
Binding affinityMOAD: Ki=4nM
PDBbind-CN: -logKd/Ki=8.40,Ki=4nM
BindingDB: IC50=69nM,Ki=1.2nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1k22, PDBe:1k22, PDBj:1k22
PDBsum1k22
PubMed11676542
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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