Structure of PDB 4ue7 Chain H Binding Site BS03

Receptor Information

>4ue7 Chain H (length=251) Species: 9606 (Homo sapiens)

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
G

Ligand information

• Ligand ID: MRZ
• InChI: InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)
• InChIKey: QUUYRYYUKNNNNS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: NC(=N)N1CCCCC1
  OpenEye OEToolkits 1.9.2: [H]/N=C(\N)/N1CCCCC1
  OpenEye OEToolkits 1.9.2: C1CCN(CC1)C(=N)N
  ACDLabs 12.01: [N@H]=C(N)N1CCCCC1
• Formula: C6 H13 N3
• Name: piperidine-1-carboximidamide
• ChEMBL: CHEMBL103102
• ZINC: ZINC000000159755
• PDB chain: 4ue7 Chain H Residue 1258

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ue7 Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
• Resolution: 1.129 Å
• Binding residue (original residue number in PDB): D189 A190 C191 V213 W215 G216 G219
• Binding residue (residue number reindexed from 1): D192 A193 C194 V218 W220 G221 G223
• Annotation score: 1
• Binding affinity: MOAD: Kd=107uM
  BindingDB: Ki=150nM,Kd=107000nM

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

External links

• PDB: RCSB:4ue7, PDBe:4ue7, PDBj:4ue7
• PDBsum: 4ue7
• PubMed: 26270568
• UniProt: P00734|THRB_HUMAN Prothrombin (Gene Name=F2)