Structure of PDB 1ae8 Chain H Binding Site BS02

Receptor Information
>1ae8 Chain H (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWGQ
PSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSG
GPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQ
FGE
Ligand information
Ligand IDAZL
InChIInChI=1S/C21H33N5O4/c1-2-30-21(29)24-17(15-16-9-4-3-5-10-16)20(28)26-14-8-11-18(26)19(27)25-23-13-7-6-12-22/h3-5,9-10,17-18,23H,2,6-8,11-15,22H2,1H3,(H,24,29)(H,25,27)/t17-,18+/m1/s1
InChIKeyAEHSFPPTWRQOFS-MSOLQXFVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCOC(=O)NC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NNCCCCN
CACTVS 3.370
OpenEye OEToolkits 1.7.0		CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NNCCCCN
CACTVS 3.370CCOC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NNCCCCN
ACDLabs 12.01O=C(NNCCCCN)C2N(C(=O)C(NC(=O)OCC)Cc1ccccc1)CCC2
FormulaC21 H33 N5 O4
Name1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE
ChEMBL
DrugBankDB07400
ZINCZINC000003870519
PDB chain1ae8 Chain H Residue 600 [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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PDB1ae8 Human alpha-thrombin inhibition by the highly selective compounds N-ethoxycarbonyl-D-Phe-Pro-alpha-azaLys p-nitrophenyl ester and N-carbobenzoxy-Pro-alpha-azaLys p-nitrophenyl ester: a kinetic, thermodynamic and X-ray crystallographic study.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H57 L99 I174 D189 A190 C191 S195 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H43 L96 I173 D193 A194 C195 S199 W221 G222 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

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Molecular Function
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Biological Process
External links
PDB RCSB:1ae8, PDBe:1ae8, PDBj:1ae8
PDBsum1ae8
PubMed9217260
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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