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Receptor Information

>4hfp Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTA
NVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDA
CEGDAGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWI
QKVIDQF

Ligand ID

15U

InChI

InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15+,17+,18-/m1/s1

InChIKey

KXNPVXPOPUZYGB-MXSMSXNCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	[H]/N=C(\N)/NCCC[C@@H](C(=O)N1CC[C@H](C[C@@H]1C(=O)O)C)NS(=O)(=O)c2cccc3c2NC[C@H](C3)C
ACDLabs 12.01	O=C(N1C(C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3cccc2c3NCC(C)C2)CCCNC(=[N@H])N
OpenEye OEToolkits 1.7.6	CC1CCN(C(C1)C(=O)O)C(=O)C(CCCNC(=N)N)NS(=O)(=O)c2cccc3c2NCC(C3)C
CACTVS 3.370	C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)N[S](=O)(=O)c2cccc3C[C@H](C)CNc23
CACTVS 3.370	C[CH]1CCN([CH](C1)C(O)=O)C(=O)[CH](CCCNC(N)=N)N[S](=O)(=O)c2cccc3C[CH](C)CNc23

Formula

C23 H36 N6 O5 S

Name

(2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic acid;
S-argatroban

PDB chain

4hfp Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4hfp Autoactivation of thrombin precursors.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	H57 W60D D189 A190 E192 W215 G216
Binding residue (residue number reindexed from 1)	H43 W50 D199 A200 E202 W227 G228
Annotation score	1
Binding affinity	MOAD: Kd=42nM PDBbind-CN: -logKd/Ki=7.38,Kd=42nM

Catalytic site (original residue number in PDB)	H57 D102 E192 G193 D194 A195 G196
Catalytic site (residue number reindexed from 1)	H43 D99 E202 G203 D204 A205 G206
Enzyme Commision number	3.4.21.5: thrombin.

	Molecular Function
GO:0004252	serine-type endopeptidase activity
GO:0005509	calcium ion binding

	Biological Process
GO:0006508	proteolysis
GO:0007596	blood coagulation

PDB	RCSB:4hfp, PDBe:4hfp, PDBj:4hfp
PDBsum	4hfp
PubMed	23467412
UniProt	P00734\|THRB_HUMAN Prothrombin (Gene Name=F2)

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Structure of PDB 4hfp Chain B Binding Site BS02