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Receptor Information

>1shh Chain B (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYEANIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWKG
QPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDS
GGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVID
QF

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

1shh Chain B Residue 301 [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	1shh Molecular dissection of na+ binding to thrombin.
Resolution	1.55 Å
Binding residue (original residue number in PDB)	H57 Y60A L99 I174 D189 A190 S195 S214 W215 G216
Binding residue (residue number reindexed from 1)	H43 Y47 L96 I174 D194 A195 S200 S221 W222 G223
Annotation score	1

Catalytic site (original residue number in PDB)	H57 D102 E192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1)	H43 D99 E197 G198 D199 S200 G201
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:1shh, PDBe:1shh, PDBj:1shh
PDBsum	1shh
PubMed	15152000
UniProt	P00734\|THRB_HUMAN Prothrombin (Gene Name=F2)

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Structure of PDB 1shh Chain B Binding Site BS02