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Receptor Information

>1a46 Chain H (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPS
VLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGP
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG

Ligand ID

00K

InChI

InChI=1S/C28H44N6O4/c29-16-8-7-13-22(24(35)26(37)31-21-11-5-2-6-12-21)32-25(36)23-14-17-33-18-15-28(30,27(38)34(23)33)19-20-9-3-1-4-10-20/h1,3-4,9-10,21-24,35H,2,5-8,11-19,29-30H2,(H,31,37)(H,32,36)/t22-,23-,24-,28+/m0/s1

InChIKey

FYDHYBJQXIEOSE-HXFQDRMMSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(NC1CCCCC1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCCN
OpenEye OEToolkits 1.7.0	c1ccc(cc1)CC2(CCN3CCC(N3C2=O)C(=O)NC(CCCCN)C(C(=O)NC4CCCCC4)O)N
CACTVS 3.370	NCCCC[CH](NC(=O)[CH]1CCN2CC[C](N)(Cc3ccccc3)C(=O)N12)[CH](O)C(=O)NC4CCCCC4
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C(=O)N[C@@H](CCCCN)[C@@H](C(=O)NC4CCCCC4)O)N
CACTVS 3.370	NCCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)C(=O)NC4CCCCC4

Formula

C28 H44 N6 O4

Name

(1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide;
MOL-106

PDB chain

1a46 Chain H Residue 372 [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	1a46 Bound structures of novel P3-P1' beta-strand mimetic inhibitors of thrombin.
Resolution	2.12 Å
Binding residue (original residue number in PDB)	H57 Y60A W60D L99 E192 G193 S195 W215 G216 G219
Binding residue (residue number reindexed from 1)	H43 Y47 W50 L96 E194 G195 S197 W219 G220 G222
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=5.70,Ki=2000nM

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:1a46, PDBe:1a46, PDBj:1a46
PDBsum	1a46
PubMed	10212123
UniProt	P00734\|THRB_HUMAN Prothrombin (Gene Name=F2)

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Structure of PDB 1a46 Chain H Binding Site BS03