BioLiP

Receptor Information

>1ad8 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
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF

Ligand ID

MDL

InChI

InChI=1S/C28H29F5N4O3/c1-34-22(14-17-8-3-2-4-9-17)26(40)37-13-7-12-23(37)25(39)36-21(24(38)27(29,30)28(31,32)33)15-18-16-35-20-11-6-5-10-19(18)20/h2-6,8-11,16,21-23,34-35H,7,12-15H2,1H3,(H,36,39)/t21-,22+,23-/m0/s1

InChIKey

WFJABZVISMTOSO-ZRBLBEILSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)C(C(F)(F)F)(F)F
OpenEye OEToolkits 1.7.0	CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)C(C(F)(F)F)(F)F
ACDLabs 12.01	O=C(NC(C(=O)C(F)(F)C(F)(F)F)Cc2c1ccccc1nc2)C4N(C(=O)C(NC)Cc3ccccc3)CCC4
CACTVS 3.370	CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)C(F)(F)C(F)(F)F
CACTVS 3.370	CN[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)C(F)(F)C(F)(F)F

Formula

C28 H29 F5 N4 O3

Name

[DEHYDROXY-N-METHYL-TYROSYL-PROLINYL]-[4,4,5,5,5-PENTAFLUORO-3-OXY-1-[3-INDOLYL]-PENT-2-YL]AMINE

PDB chain

1ad8 Chain H Residue 250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	1ad8 Molecular design and characterization of an alpha-thrombin inhibitor containing a novel P1 moiety.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	H57 Y60A I174 A190 C191 E192 G193 S195 W215 G216 G226
Binding residue (residue number reindexed from 1)	H43 Y47 I172 A193 C194 E195 G196 S198 W220 G221 G231
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.60,Ki=0.25uM

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:1ad8, PDBe:1ad8, PDBj:1ad8
PDBsum	1ad8
PubMed	9033393
UniProt	P00734\|THRB_HUMAN Prothrombin (Gene Name=F2)

[Back to BioLiP]

Structure of PDB 1ad8 Chain H Binding Site BS03