Structure of PDB 2uuj Chain B Binding Site BS04

Receptor Information
>2uuj 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 ID896
InChIInChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1
InChIKeyJMPSZYHYDMQFEO-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN(C(C)C)C(=O)c1cc(cc(c1)OCC(C)Nc2ccncc2)C
CACTVS 3.341CCN(C(C)C)C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1
OpenEye OEToolkits 1.5.0CCN(C(C)C)C(=O)c1cc(cc(c1)OC[C@H](C)Nc2ccncc2)C
CACTVS 3.341CCN(C(C)C)C(=O)c1cc(C)cc(OC[CH](C)Nc2ccncc2)c1
ACDLabs 10.04O=C(N(C(C)C)CC)c2cc(OCC(Nc1ccncc1)C)cc(c2)C
FormulaC21 H29 N3 O2
NameN-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
ChEMBLCHEMBL1230612
DrugBankDB07279
ZINCZINC000000602556
PDB chain2uuj Chain B Residue 1250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2uuj The Determination of Protonation States in Proteins.
Resolution1.32 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D L99 I174 D189 A190 C191 S214 W215 G216 G226
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 L96 I172 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:2uuj, PDBe:2uuj, PDBj:2uuj
PDBsum2uuj
PubMed17642517
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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