Structure of PDB 1afe Chain H Binding Site BS02

Receptor Information
>1afe 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 IDALZ
InChIInChI=1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1
InChIKeyMOCIXHUQBOUBAK-HNNXBMFYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OCc1ccccc1)N2C(C(=O)NNCCCCN)CCC2
OpenEye OEToolkits 1.7.0c1ccc(cc1)COC(=O)N2CCC[C@H]2C(=O)NNCCCCN
CACTVS 3.370NCCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)COC(=O)N2CCCC2C(=O)NNCCCCN
CACTVS 3.370NCCCCNNC(=O)[CH]1CCCN1C(=O)OCc2ccccc2
FormulaC17 H26 N4 O3
Name2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER
ChEMBL
DrugBankDB07366
ZINCZINC000003874384
PDB chain1afe Chain H Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1afe 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 Y60A I174 D189 A190 C191 S195 W215 G216 E217 G219
Binding residue
(residue number reindexed from 1)		H43 Y47 I173 D193 A194 C195 S199 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:1afe, PDBe:1afe, PDBj:1afe
PDBsum1afe
PubMed9217260
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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