Structure of PDB 1nzq Chain H Binding Site BS03

Receptor Information
>1nzq 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 information
Ligand ID162
InChIInChI=1S/C23H32N6O4/c1-28-14-16(11-19(28)21(24)25)12-27-22(32)18-8-5-9-29(18)23(33)17(26-13-20(30)31)10-15-6-3-2-4-7-15/h5,8-9,11,14-15,17,26H,2-4,6-7,10,12-13H2,1H3,(H3,24,25)(H,27,32)(H,30,31)/t17-/m1/s1
InChIKeyNWTFRWIXCVUIDS-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cn1cc(cc1C(=N)N)CNC(=O)c2cccn2C(=O)C(CC3CCCCC3)NCC(=O)O
CACTVS 3.370Cn1cc(CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cc1C(N)=N
ACDLabs 12.01O=C(c2cccn2C(=O)C(NCC(=O)O)CC1CCCCC1)NCc3cc(C(=[N@H])N)n(c3)C
CACTVS 3.370Cn1cc(CNC(=O)c2cccn2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cc1C(N)=N
OpenEye OEToolkits 1.7.0Cn1cc(cc1C(=N)N)CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O
FormulaC23 H32 N6 O4
Name(2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-3-YLMETHYL)-CARBAMOYL]-PYRROL-1-YL} -1-CYCLOHEXYLMETHYL-2-OXO-ETHYLAMINO)-ACETIC ACID
ChEMBL
DrugBank
ZINCZINC000033821163
PDB chain1nzq Chain H Residue 248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nzq D-Phe-Pro-Arg type thrombin inhibitors: unexpected selectivity by modification of the P1 moiety
Resolution2.18 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D D189 A190 E192 S195 S214 W215 G216 E217 G219
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 D192 A193 E195 S198 S219 W220 G221 E222 G223
Annotation score1
Binding affinityMOAD: ic50=11nM
PDBbind-CN: -logKd/Ki=7.96,IC50=11nM
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:1nzq, PDBe:1nzq, PDBj:1nzq
PDBsum1nzq
PubMed12781189
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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