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Receptor Information

>1qj7 Chain B (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTA
NVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDA
CEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWI
QKVIDQFGE

Ligand ID

GR1

InChI

InChI=1S/C27H35N3O4/c1-3-30(4-2)26(32)19-9-7-8-17(14-19)18-12-13-21-20(15-18)16-23(31)25(21)22(27(33)34)10-5-6-11-24(28)29/h7-9,12-15,22-23,25,31H,3-6,10-11,16H2,1-2H3,(H3,28,29)(H,33,34)/t22-,23+,25-/m1/s1

InChIKey

VACZRUKFUJTPNR-GIFXNVAJSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CCN(CC)C(=O)c1cccc(c1)c2ccc3c(c2)C[C@@H]([C@H]3[C@@H](CCCCC(=N)N)C(=O)O)O
OpenEye OEToolkits 1.5.0	CCN(CC)C(=O)c1cccc(c1)c2ccc3c(c2)CC(C3C(CCCCC(=N)N)C(=O)O)O
CACTVS 3.341	CCN(CC)C(=O)c1cccc(c1)c2ccc3[CH]([CH](O)Cc3c2)[CH](CCCCC(N)=N)C(O)=O
CACTVS 3.341	CCN(CC)C(=O)c1cccc(c1)c2ccc3[C@@H]([C@@H](O)Cc3c2)[C@@H](CCCCC(N)=N)C(O)=O
ACDLabs 10.04	O=C(N(CC)CC)c3cc(c1cc2c(cc1)C(C(C(=O)O)CCCCC(=[N@H])N)C(O)C2)ccc3

Formula

C27 H35 N3 O4

Name

6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDROXY-INDAN-1-YL]-HEXANOIC ACID;
GR179849

PDB chain

1qj7 Chain B Residue 1248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	1qj7 Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template
Resolution	2.2 Å
Binding residue (original residue number in PDB)	H57 E97A N98 W148 I174 D189 A190 E192 G193 S195 W215 G216 G219
Binding residue (residue number reindexed from 1)	H43 E94 N95 W148 I179 D199 A200 E202 G203 S205 W227 G228 G230
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.10,IC50=8nM

Catalytic site (original residue number in PDB)	H57 D102 E192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1)	H43 D99 E202 G203 D204 S205 G206
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:1qj7, PDBe:1qj7, PDBj:1qj7
PDBsum	1qj7
PubMed	10387040
UniProt	P00734\|THRB_HUMAN Prothrombin (Gene Name=F2)

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Structure of PDB 1qj7 Chain B Binding Site BS02