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Receptor Information

>1ypk Chain H (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF

Ligand ID

CCR

InChI

InChI=1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m0/s1

InChIKey

ZOXOKTJHZSUHRJ-XZOQPEGZSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1cc(c(c(c1S(=O)(=O)NC(CC(=O)O)C(=O)NC(Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3)C)C)OC
OpenEye OEToolkits 1.7.0	Cc1cc(c(c(c1S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3)C)C)OC
CACTVS 3.370	COc1cc(C)c(c(C)c1C)[S](=O)(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3
ACDLabs 12.01	O=C(N1CCCCC1)C(NC(=O)C(NS(=O)(=O)c2c(c(c(OC)cc2C)C)C)CC(=O)O)Cc3ccc(C(=[N@H])N)cc3
CACTVS 3.370	COc1cc(C)c(c(C)c1C)[S](=O)(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3

Formula

C29 H39 N5 O7 S

Name

[N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPARTYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE;
CRC200 (CHIRON-BEHRING)

PDB chain

1ypk Chain H Residue 5555 [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	1ypk A Simple Protocol To Estimate Differences in Protein Binding Affinity for Enantiomers without Prior Resolution of Racemates
Resolution	1.78 Å
Binding residue (original residue number in PDB)	H57 Y60A W60D E97A L99 D189 A190 S195 W215 G216 G219
Binding residue (residue number reindexed from 1)	H43 Y47 W50 E94 L96 D192 A193 S198 W220 G221 G223
Annotation score	1

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:1ypk, PDBe:1ypk, PDBj:1ypk
PDBsum	1ypk
PubMed	16374786
UniProt	P00734\|THRB_HUMAN Prothrombin (Gene Name=F2)

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Structure of PDB 1ypk Chain H Binding Site BS03