Structure of PDB 2zf0 Chain H Binding Site BS03

Receptor Information

>2zf0 Chain H (length=251) Species: 9606 (Homo sapiens)

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
G

Ligand information

• Ligand ID: 51U
• InChI: InChI=1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: CHKWABXWPATIIG-UXHICEINSA-N
• SMILES:
  CACTVS 3.370: Cc1cccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3)c1
  ACDLabs 12.01: O=C(NCc1cccc(c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
  CACTVS 3.370: Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3)c1
  OpenEye OEToolkits 1.7.0: Cc1cccc(c1)CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N
  OpenEye OEToolkits 1.7.0: Cc1cccc(c1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N
• Formula: C22 H27 N3 O2
• Name: D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide
• DrugBank: DB07133
• ZINC: ZINC000039024292
• PDB chain: 2zf0 Chain H Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2zf0 Exploring Thrombin S1 pocket
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): Y60A W60D N98 A190 C191 V213 S214 W215 G216
• Binding residue (residue number reindexed from 1): Y47 W50 N95 A193 C194 V218 S219 W220 G221
• Annotation score: 1

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:2zf0, PDBe:2zf0, PDBj:2zf0
• PDBsum: 2zf0
• UniProt: P00734|THRB_HUMAN Prothrombin (Gene Name=F2)