Structure of PDB 1qj6 Chain B Binding Site BS02

Receptor Information
>1qj6 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 information
Ligand ID167
InChIInChI=1S/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/t19-,20+,22-/m1/s1
InChIKeyNMOUMGFCBOWPAB-RZUBCFFCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cccc(c1)c2ccc3[CH]([CH](O)Cc3c2)[CH](CCCCC(N)=N)C(O)=O
CACTVS 3.341COc1cccc(c1)c2ccc3[C@@H]([C@@H](O)Cc3c2)[C@@H](CCCCC(N)=N)C(O)=O
ACDLabs 10.04O=C(O)C(C2c1ccc(cc1CC2O)c3cccc(OC)c3)CCCCC(=[N@H])N
OpenEye OEToolkits 1.5.0COc1cccc(c1)c2ccc3c(c2)CC(C3C(CCCCC(=N)N)C(=O)O)O
OpenEye OEToolkits 1.5.0COc1cccc(c1)c2ccc3c(c2)C[C@@H]([C@H]3[C@@H](CCCCC(=N)N)C(=O)O)O
FormulaC23 H28 N2 O4
Name6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID;
GR167088
ChEMBL
DrugBankDB06866
ZINCZINC000033922526
PDB chain1qj6 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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PDB1qj6 Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H57 N98 W148 D189 A190 C191 S195 V213 G216
Binding residue
(residue number reindexed from 1)		H43 N95 W148 D199 A200 C201 S205 V225 G228
Annotation score1
Enzymatic activity
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.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005509 calcium ion binding
Biological Process
GO:0006508 proteolysis
GO:0007596 blood coagulation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1qj6, PDBe:1qj6, PDBj:1qj6
PDBsum1qj6
PubMed10387040
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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