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Receptor Information

>1ai8 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 ID

T42

InChI

InChI=1S/C30H39BN4O7/c1-41-19-9-15-25(31(39)40)32-28(36)24-14-8-16-35(24)29(37)27(33-30(38)34-17-20-42-21-18-34)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-14,16,25-27,30,33,38-40H,9,15,17-21H2,1H3,(H,32,36)/t25-,27+,30-/m0/s1

InChIKey

DTJORIMAIDQZOF-NSROOHRNSA-N

SMILES

Software	SMILES
CACTVS 3.370	COCCC[C@H](NC(=O)c1cccn1C(=O)[C@H](N[C@H](O)N2CCOCC2)C(c3ccccc3)c4ccccc4)B(O)O
OpenEye OEToolkits 1.7.0	B([C@H](CCCOC)NC(=O)c1cccn1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)N[C@@H](N4CCOCC4)O)(O)O
OpenEye OEToolkits 1.7.0	B(C(CCCOC)NC(=O)c1cccn1C(=O)C(C(c2ccccc2)c3ccccc3)NC(N4CCOCC4)O)(O)O
ACDLabs 12.01	O=C(NC(B(O)O)CCCOC)c1cccn1C(=O)C(NC(O)N2CCOCC2)C(c3ccccc3)c4ccccc4
CACTVS 3.370	COCCC[CH](NC(=O)c1cccn1C(=O)[CH](N[CH](O)N2CCOCC2)C(c3ccccc3)c4ccccc4)B(O)O

Formula

C30 H39 B N4 O7

Name

MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID

PDB chain

1ai8 Chain H Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1ai8 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.
Resolution	1.85 Å
Binding residue (original residue number in PDB)	H57 Y60A W60D N98 L99 I174 D189 G193 S195 S214 W215 G216 E217
Binding residue (residue number reindexed from 1)	H43 Y47 W50 N95 L96 I173 D193 G197 S199 S220 W221 G222 E223
Annotation score	1

Enzyme Commision number

3.4.21.5: thrombin.

	Molecular Function
GO:0004252	serine-type endopeptidase activity
GO:0005509	calcium ion binding

	Biological Process
GO:0006508	proteolysis
GO:0007596	blood coagulation

PDB	RCSB:1ai8, PDBe:1ai8, PDBj:1ai8
PDBsum	1ai8
PubMed	1304349
UniProt	P00734\|THRB_HUMAN Prothrombin (Gene Name=F2)

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Structure of PDB 1ai8 Chain H Binding Site BS03