Structure of PDB 1ta2 Chain A Binding Site BS02

Receptor Information
>1ta2 Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DCGLRPLFEKKSLEDKTERELLESYIIVEGSDAEIGMSPWQVMLFRKSPQ
ELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERN
IEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRE
TAASLLQAGYKGRVTGWGNLKEGQPSVLQVVNLPIVERPVCKDSTRIRIT
DNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCD
RDGKYGFYTHVFRLKKWIQKVIDQFG
Ligand information
Ligand ID176
InChIInChI=1S/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/t23-,25+/m0/s1
InChIKeyVTUWWZYFAXSACB-UKILVPOCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(c2ccccc2)[C@H](C(=O)N3CCC[C@H]3C(=O)NCc4cc(ccc4Cl)Cl)N
CACTVS 3.370N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4cc(Cl)ccc4Cl
ACDLabs 12.01O=C(NCc1cc(Cl)ccc1Cl)C4N(C(=O)C(N)C(c2ccccc2)c3ccccc3)CCC4
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCc4cc(ccc4Cl)Cl)N
CACTVS 3.370N[CH](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[CH]3C(=O)NCc4cc(Cl)ccc4Cl
FormulaC27 H27 Cl2 N3 O2
Name1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOXYLIC ACID 2,5-DICHLORO-BENZYLAMIDE
ChEMBLCHEMBL103581
DrugBank
ZINCZINC000052955673
PDB chain1ta2 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ta2 Design and synthesis of a series of potent and orally bioavailable noncovalent thrombin inhibitors that utilize nonbasic groups in the P1 position
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H57 Y60A L99 A190 C191 S195 V213 W215 G216 E217
Binding residue
(residue number reindexed from 1)		H69 Y73 L122 A218 C219 S223 V243 W245 G246 E247
Annotation score1
Binding affinityMOAD: Ki=3nM
PDBbind-CN: -logKd/Ki=8.52,Ki=3nM
BindingDB: Ki=3nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 E192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H69 D125 E220 G221 D222 S223 G224
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
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ta2, PDBe:1ta2, PDBj:1ta2
PDBsum1ta2
PubMed9703466
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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