Structure of PDB 4az2 Chain B Binding Site BS02

Receptor Information
>4az2 Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTA
NVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDA
CEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWI
QKVIDQF
Ligand information
Ligand ID9MU
InChIInChI=1S/C26H31N5O3S/c27-26(28)31-14-6-9-20(18-31)17-29-25(32)24(15-19-7-2-1-3-8-19)30-35(33,34)23-13-12-21-10-4-5-11-22(21)16-23/h1-5,7-8,10-13,16,20,24,30H,6,9,14-15,17-18H2,(H3,27,28)(H,29,32)/t20-,24+/m0/s1
InChIKeyWWJJOLLOSVQTGQ-GBXCKJPGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=N)N1CCC[CH](CNC(=O)[CH](Cc2ccccc2)N[S](=O)(=O)c3ccc4ccccc4c3)C1
ACDLabs 12.01O=S(=O)(c2cc1ccccc1cc2)NC(C(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC(C(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.9.2[H]/N=C(\N)/N1CCC[C@H](C1)CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385NC(=N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)N[S](=O)(=O)c3ccc4ccccc4c3)C1
FormulaC26 H31 N5 O3 S
Name(R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAPHTHALENE-2-SULFONYLAMINO)-3-PHENYL-PROPIONAMIDE
ChEMBLCHEMBL1193426
DrugBank
ZINCZINC000013739743
PDB chain4az2 Chain B Residue 1258 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4az2 Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L96 D199 S205 W227 G228 G230
Binding residue
(residue number reindexed from 1)		L96 D199 S205 W227 G228 G230
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.33,Ki=0.047uM
BindingDB: Ki=32nM
Enzymatic activity
Catalytic site (original residue number in PDB) H43 D99 E202 G203 D204 S205 G206
Catalytic site (residue number reindexed from 1) H43 D99 E202 G203 D204 S205 G206
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:4az2, PDBe:4az2, PDBj:4az2
PDBsum4az2
PubMed7966150
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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