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Receptor Information

>1doj Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDIVEGSDAEIGMSPWQV
MLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKH
SRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIH
PVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLP
IVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFN
NRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE

Ligand ID

1Z0

InChI

InChI=1S/C29H35N7O5S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-29(30)31)24(37)26-35-19-12-11-18(28(40)41)16-23(19)42-26/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20-,21+,22-/m0/s1

InChIKey

XNPQCHOSZVJBHP-BDTNDASRSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.5	[H]/N=C(\N)/NCCC[C@@H](C(=O)c1nc2ccc(cc2s1)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc4ccccc4)NC
OpenEye OEToolkits 1.7.5	CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)c3nc4ccc(cc4s3)C(=O)O
CACTVS 3.385	CN[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)C(=O)c3sc4cc(ccc4n3)C(O)=O
CACTVS 3.385	CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sc4cc(ccc4n3)C(O)=O
ACDLabs 12.01	O=C(N1CCCC1C(=O)NC(C(=O)c2nc3ccc(cc3s2)C(=O)O)CCCNC(=[N@H])N)C(NC)Cc4ccccc4

Formula

C29 H35 N7 O5 S

Name

N-methyl-D-phenylalanyl-N-{(1S)-4-carbamimidamido-1-[(6-carboxy-1,3-benzothiazol-2-yl)carbonyl]butyl}-L-prolinamide;
RWJ-51438

PDB chain

1doj Chain A Residue 401 [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	1doj Structure of human alpha-thrombin complexed with RWJ-51438 at 1.7 A: unusual perturbation of the 60A-60I insertion loop.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	H57 Y60A W60D K60F L99 D189 A190 E192 G193 S195 S214 W215 G216
Binding residue (residue number reindexed from 1)	H77 Y81 W84 K86 L130 D233 A234 E236 G237 S239 S260 W261 G262
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.96,Ki=1.1nM

Catalytic site (original residue number in PDB)	H57 D102 E192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1)	H77 D133 E236 G237 D238 S239 G240
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:1doj, PDBe:1doj, PDBj:1doj
PDBsum	1doj
PubMed	11053836
UniProt	P00734\|THRB_HUMAN Prothrombin (Gene Name=F2)

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Structure of PDB 1doj Chain A Binding Site BS02