Structure of PDB 5afy Chain H Binding Site BS03

Receptor Information
>5afy Chain H (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand IDWCE
InChIInChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
InChIKeyMJTGQALMWUUPQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C(=O)N
CACTVS 3.385NC(=O)c1cccc(Cl)c1
ACDLabs 12.01O=C(c1cc(Cl)ccc1)N
FormulaC7 H6 Cl N O
Name3-CHLORO-BENZAMIDE
ChEMBLCHEMBL419245
DrugBank
ZINCZINC000000153113
PDB chain5afy Chain H Residue 1248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5afy Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
Resolution1.12 Å
Binding residue
(original residue number in PDB)		D189 A190 V213 W215 G216 G219 G226 F227
Binding residue
(residue number reindexed from 1)		D192 A193 V218 W220 G221 G223 G231 F232
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:5afy, PDBe:5afy, PDBj:5afy
PDBsum5afy
PubMed26270568
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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