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Receptor Information

>6px5 Chain B (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKGQPSV
LQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDAGGPF
VMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF

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

6px5 Chain B Residue 801 [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	6px5 Residues W215, E217 and E192 control the allosteric E*-E equilibrium of thrombin.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	H57 Y60A L99 D189 A190 E192 V213 S214 W215 G216
Binding residue (residue number reindexed from 1)	H43 Y47 L96 D190 A191 E193 V216 S217 W218 G219
Annotation score	1

Catalytic site (original residue number in PDB)	H57 D102 E192 G193 D194 A195 G196
Catalytic site (residue number reindexed from 1)	H43 D99 E193 G194 D195 A196 G197
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:6px5, PDBe:6px5, PDBj:6px5
PDBsum	6px5
PubMed	31444378
UniProt	P00734\|THRB_HUMAN Prothrombin (Gene Name=F2)

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Structure of PDB 6px5 Chain B Binding Site BS01