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Receptor Information

>4ch8 Chain F (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSERNIEKISMLEKIYIHPRYNWRENLDRDIALMK
LKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGK
GQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGD
SGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVI
DQF

Ligand ID

0G6

InChI

InChI=1S/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+,18-/m1/s1

InChIKey

DVFLYEYCMMLBTQ-VSZNYVQBSA-O

SMILES

Software	SMILES
ACDLabs 12.01	O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)C2N(C(=O)C(N)Cc1ccccc1)CCC2
CACTVS 3.370	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
CACTVS 3.370	N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)N
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O)N

Formula

C21 H34 Cl N6 O3

Name

D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide;
PPACK

PDB chain

4ch8 Chain F Residue 1579 [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	4ch8 Gpibalpha Interacts Exclusively with Exosite II of Thrombin
Resolution	1.75 Å
Binding residue (original residue number in PDB)	H363 Y367 L416 D519 A520 S525 S546 W547 G548
Binding residue (residue number reindexed from 1)	H43 Y47 L92 D195 A196 S201 S222 W223 G224
Annotation score	1

Catalytic site (original residue number in PDB)	H363 D419 E522 G523 D524 S525 G526
Catalytic site (residue number reindexed from 1)	H43 D95 E198 G199 D200 S201 G202
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:4ch8, PDBe:4ch8, PDBj:4ch8
PDBsum	4ch8
PubMed	24316004
UniProt	P00734\|THRB_HUMAN Prothrombin (Gene Name=F2)

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Structure of PDB 4ch8 Chain F Binding Site BS03