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Receptor Information

>1z8j Chain B (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHRNIEKISMLEKIYIHPRYNWRENLDRDIALMKLK
KPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETQPSVLQVVN
LPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEPDSGGPFVMKSP
FNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF

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

1z8j 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	1z8j Energetic and structural consequences of perturbing Gly-193 in the oxyanion hole of serine proteases
Resolution	2.0 Å
Binding residue (original residue number in PDB)	H57 L99 D189 A190 S195 S214 W215 G216
Binding residue (residue number reindexed from 1)	H43 L90 D185 A186 S191 S212 W213 G214
Annotation score	1

Catalytic site (original residue number in PDB)	H57 D102 E192 P193 D194 S195 G196
Catalytic site (residue number reindexed from 1)	H43 D93 E188 P189 D190 S191 G192
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:1z8j, PDBe:1z8j, PDBj:1z8j
PDBsum	1z8j
PubMed	15890651
UniProt	P00734\|THRB_HUMAN Prothrombin (Gene Name=F2)

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Structure of PDB 1z8j Chain B Binding Site BS01