Structure of PDB 1aix Chain H Binding Site BS03

Receptor Information
>1aix Chain H (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETKGQ
PSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSG
GPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQ
F
Ligand information
Ligand IDT19
InChIInChI=1S/C32H34BN3O6/c1-22(2)29(33(40)41)35-30(37)26-19-12-20-36(26)31(38)28(34-32(39)42-21-23-13-6-3-7-14-23)27(24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-20,22,27-29,40-41H,21H2,1-2H3,(H,34,39)(H,35,37)/t28-,29+/m1/s1
InChIKeyHDJOUHBCHJHXKC-WDYNHAJCSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c4cccn4C(=O)C(NC(=O)OCc1ccccc1)C(c2ccccc2)c3ccccc3)NC(B(O)O)C(C)C
CACTVS 3.370CC(C)[C@H](NC(=O)c1cccn1C(=O)[C@H](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)B(O)O
OpenEye OEToolkits 1.7.0B(C(C(C)C)NC(=O)c1cccn1C(=O)C(C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)(O)O
CACTVS 3.370CC(C)[CH](NC(=O)c1cccn1C(=O)[CH](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)B(O)O
OpenEye OEToolkits 1.7.0B([C@H](C(C)C)NC(=O)c1cccn1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)(O)O
FormulaC32 H34 B N3 O6
NamePHENYLMETHYLENECARBOXY-(METHYLENEAMINO-FORMYL-DIPHENYLMETHYL)METHY-PRO-BOROVAL
ChEMBL
DrugBank
ZINCZINC000195751136
PDB chain1aix Chain H Residue 3 [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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PDB1aix The refined 1.9-A X-ray crystal structure of D-Phe-Pro-Arg chloromethylketone-inhibited human alpha-thrombin: structure analysis, overall structure, electrostatic properties, detailed active-site geometry, and structure-function relationships.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H57 Y60A N98 I174 C191 E192 S195 S214 W215 G216 E217 G219
Binding residue
(residue number reindexed from 1)		H43 Y47 N95 I173 C195 E196 S199 S220 W221 G222 E223 G224
Annotation score1
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:1aix, PDBe:1aix, PDBj:1aix
PDBsum1aix
PubMed1304349
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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