Structure of PDB 1o0d Chain H Binding Site BS02
Receptor Information
>1o0d Chain H (length=250) Species:
9606
(Homo sapiens) [
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IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand ID
163
InChI
InChI=1S/C23H32N6O4/c1-28-16(9-10-18(28)21(24)25)13-27-22(32)19-8-5-11-29(19)23(33)17(26-14-20(30)31)12-15-6-3-2-4-7-15/h5,8-11,15,17,26H,2-4,6-7,12-14H2,1H3,(H3,24,25)(H,27,32)(H,30,31)/t17-/m1/s1
InChIKey
AXMHAIYMRMPDQD-QGZVFWFLSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.0
Cn1c(ccc1C(=N)N)CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O
CACTVS 3.370
Cn1c(CNC(=O)c2cccn2C(=O)[CH](CC3CCCCC3)NCC(O)=O)ccc1C(N)=N
OpenEye OEToolkits 1.7.0
Cn1c(ccc1C(=N)N)CNC(=O)c2cccn2C(=O)C(CC3CCCCC3)NCC(=O)O
CACTVS 3.370
Cn1c(CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)ccc1C(N)=N
ACDLabs 12.01
O=C(c2cccn2C(=O)C(NCC(=O)O)CC1CCCCC1)NCc3ccc(C(=[N@H])N)n3C
Formula
C23 H32 N6 O4
Name
(2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-2-YLMETHYL)-CARBAMOYL]-PYRROL-1-YL}- 1-CYCLOHEXYLMETHYL-2-OXO-ETHYLAMINO)-ACETIC ACID
ChEMBL
DrugBank
ZINC
ZINC000033821164
PDB chain
1o0d Chain H Residue 248 [
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Receptor-Ligand Complex Structure
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PDB
1o0d
D-Phe-Pro-Arg type thrombin inhibitors: unexpected selectivity by modification of the P1 moiety
Resolution
2.44 Å
Binding residue
(original residue number in PDB)
H57 Y60A W60D D189 A190 C191 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)
H43 Y47 W50 D192 A193 C194 S198 S219 W220 G221 G223
Annotation score
1
Binding affinity
MOAD
: ic50=6.2nM
PDBbind-CN
: -logKd/Ki=8.21,IC50=6.2nM
Enzymatic activity
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:1o0d
,
PDBe:1o0d
,
PDBj:1o0d
PDBsum
1o0d
PubMed
12781189
UniProt
P00734
|THRB_HUMAN Prothrombin (Gene Name=F2)
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