Structure of PDB 2uuk Chain B Binding Site BS04

Receptor Information
>2uuk Chain B (length=252) 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
GE
Ligand information
Ligand ID897
InChIInChI=1S/C26H38N4O3/c1-18(2)30(13-10-24(31)29-26(5,6)7)25(32)21-14-19(3)15-23(16-21)33-17-20(4)28-22-8-11-27-12-9-22/h8-9,11-12,14-16,18,20H,10,13,17H2,1-7H3,(H,27,28)(H,29,31)/t20-/m0/s1
InChIKeyVAFVRMZHAGPYIT-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](COc1cc(C)cc(c1)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C)Nc2ccncc2
CACTVS 3.341C[C@@H](COc1cc(C)cc(c1)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C)Nc2ccncc2
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)OC[C@H](C)Nc2ccncc2)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C
ACDLabs 10.04O=C(NC(C)(C)C)CCN(C(=O)c2cc(OCC(Nc1ccncc1)C)cc(c2)C)C(C)C
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)OCC(C)Nc2ccncc2)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C
FormulaC26 H38 N4 O3
NameN-[3-(TERT-BUTYLAMINO)-3-OXOPROPYL]-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
ChEMBL
DrugBank
ZINCZINC000016052546
PDB chain2uuk Chain B Residue 2250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2uuk The Determination of Protonation States in Proteins.
Resolution1.39 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D L99 D189 A190 C191 S214 W215 G216 G226
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 L96 D192 A193 C194 S219 W220 G221 G231
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 E195 G196 D197 S198 G199
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:2uuk, PDBe:2uuk, PDBj:2uuk
PDBsum2uuk
PubMed17642517
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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