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Receptor Information

>1xm1 Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ADCGLRPLFEKKSLEDKTERELLESYIIVEGSDAEIGMSPWQVMLFRKSP
QELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYER
NIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDR
ETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVC
KDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMG
IVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF

Ligand ID

GAH

InChI

InChI=1S/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/t25-,26+,28-,29+,30+,31-/m0/s1

InChIKey

PCCHJIAHIWBHDQ-CNXMXSPQSA-N

SMILES

Software	SMILES
CACTVS 3.385	NC(=N)NCCCC[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH]2CCN2C(=O)[CH](CC3CCCCC3)NC(=O)[CH]4CC[CH](CC4)CNC(N)=N)C(N)=O
ACDLabs 12.01	O=C(NC(C(=O)NC(C(=O)N)CCCCNC(=[N@H])N)Cc1ccc(O)cc1)C4N(C(=O)C(NC(=O)C2CCC(CNC(=[N@H])N)CC2)CC3CCCCC3)CC4
OpenEye OEToolkits 1.7.5	c1cc(ccc1CC(C(=O)NC(CCCCNC(=N)N)C(=O)N)NC(=O)C2CCN2C(=O)C(CC3CCCCC3)NC(=O)C4CCC(CC4)CNC(=N)N)O
CACTVS 3.385	NC(=N)NCCCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCN2C(=O)[C@@H](CC3CCCCC3)NC(=O)[C@H]4CC[C@H](CC4)CNC(N)=N)C(N)=O
OpenEye OEToolkits 1.7.5	[H]/N=C(\N)/NCCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)[C@@H]2CCN2C(=O)[C@@H](CC3CCCCC3)NC(=O)C4CCC(CC4)CN/C(=N/[H])/N

Formula

C38 H61 N11 O6

Name

N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CYCLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-YL]CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-LYSINAMIDE;
TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE

PDB chain

1xm1 Chain A Residue 1001 [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	1xm1 Nonbasic Thrombin Inhibitor Complex
Resolution	2.3 Å
Binding residue (original residue number in PDB)	H57 W60D E97A N98 L99 D189 A190 C191 E192 S195 V213 S214 W215 G216 E217 G219
Binding residue (residue number reindexed from 1)	H70 W77 E121 N122 L123 D226 A227 C228 E229 S232 V252 S253 W254 G255 E256 G257
Annotation score	1

Catalytic site (original residue number in PDB)	H57 D102 E192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1)	H70 D126 E229 G230 D231 S232 G233
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:1xm1, PDBe:1xm1, PDBj:1xm1
PDBsum	1xm1
PubMed
UniProt	P00734\|THRB_HUMAN Prothrombin (Gene Name=F2)

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Structure of PDB 1xm1 Chain A Binding Site BS02