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Receptor Information

>1nu9 Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GEADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVML
FRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSR
TRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPV
CLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIV
ERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNR
WYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG

Ligand ID

0ZJ

InChI

InChI=1S/C23H35ClN6O4S/c24-13-19(31)16(8-4-10-27-23(25)26)29-21(33)18-9-5-11-30(18)22(34)17(28-20(32)14-35)12-15-6-2-1-3-7-15/h1-3,6-7,16-19,31,35H,4-5,8-14H2,(H,28,32)(H,29,33)(H4,25,26,27)/p+1/t16-,17+,18-,19+/m0/s1

InChIKey

AZCCJYZROBVYNQ-ZSYWTGECSA-O

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.5	c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)C(CCl)O)NC(=O)CS
ACDLabs 12.01	O=C(NC(CCCNC(=[NH2+])\\N)C(O)CCl)C2N(C(=O)C(NC(=O)CS)Cc1ccccc1)CCC2
CACTVS 3.385	NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)CS)[C@H](O)CCl
OpenEye OEToolkits 1.7.5	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)NC(=O)CS
CACTVS 3.385	NC(=[NH2+])NCCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)NC(=O)CS)[CH](O)CCl

Formula

C23 H36 Cl N6 O4 S

Name

N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide;
ATA-FPR-CH2Cl;
ATA-PPACK

ChEMBL

DrugBank

ZINC

PDB chain

1nu9 Chain A Residue 299 [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	1nu9 Staphylocoagulase is a prototype for the mechanism of cofactor-induced zymogen activation
Resolution	2.2 Å
Binding residue (original residue number in PDB)	H57 Y60A W60D L99 I174 D189 A190 S195 S214 W215 G216 G219
Binding residue (residue number reindexed from 1)	H75 Y79 W82 L128 I211 D231 A232 S237 S258 W259 G260 G262
Annotation score	1

Catalytic site (original residue number in PDB)	H57 D102 E192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1)	H75 D131 E234 G235 D236 S237 G238
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

	Cellular Component
GO:0005576	extracellular region

PDB	RCSB:1nu9, PDBe:1nu9, PDBj:1nu9
PDBsum	1nu9
PubMed	14523451
UniProt	P00734\|THRB_HUMAN Prothrombin (Gene Name=F2)

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Structure of PDB 1nu9 Chain A Binding Site BS01