Structure of PDB 5lyi Chain A Binding Site BS03

Receptor Information

>5lyi Chain A (length=305) Species: 9823 (Sus scrofa)

GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKP
GPNKPAIFMDCGIHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDF
YVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTG
ASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLSIHSYSQHIVY
PYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTLYLAPGGG
DDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYV
LGHLY

Ligand information

• Ligand ID: T4F
• InChI: InChI=1S/C25H46N4O5S/c1-24(2)18-12-13-25(24,3)21(16-18)27-22(30)20(15-17-9-5-4-6-10-17)29-35(33,34)28-19(23(31)32)11-7-8-14-26/h17-21,28-29H,4-16,26H2,1-3H3,(H,27,30)(H,31,32)/t18-,19+,20+,21+,25+/m1/s1
• InChIKey: IQHARPQKKWCGEY-PHGOAHNDSA-N
• SMILES:
  CACTVS 3.385: CC1(C)[CH]2CC[C]1(C)[CH](C2)NC(=O)[CH](CC3CCCCC3)N[S](=O)(=O)N[CH](CCCCN)C(O)=O
  OpenEye OEToolkits 2.0.6: C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2NC(=O)[C@H](CC3CCCCC3)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O
  CACTVS 3.385: CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)NC(=O)[C@H](CC3CCCCC3)N[S](=O)(=O)N[C@@H](CCCCN)C(O)=O
  OpenEye OEToolkits 2.0.6: CC1(C2CCC1(C(C2)NC(=O)C(CC3CCCCC3)NS(=O)(=O)NC(CCCCN)C(=O)O)C)C
• Formula: C25 H46 N4 O5 S
• Name: (2~{S})-6-azanyl-2-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(1~{R},2~{S},4~{R})-1,7,7-trimethyl-2-bicyclo[2.2.1]hepta nyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;
  tafCPB
• ChEMBL: CHEMBL3933831
• ZINC: ZINC000200999823
• PDB chain: 5lyi Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5lyi Sulfamide as Zinc Binding Motif in Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa).
• Resolution: 1.64 Å
• Binding residue (original residue number in PDB): H69 E72 R127 N144 R145 H196 S197 Y198 S207 Y248 D255 E270
• Binding residue (residue number reindexed from 1): H64 E67 R122 N139 R140 H192 S193 Y194 S203 Y244 D251 E266
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H69 E72 R127 H196 E270
• Catalytic site (residue number reindexed from 1): H64 E67 R122 H192 E266
• Enzyme Commision number: 3.4.17.2: carboxypeptidase B.

Gene Ontology

Molecular Function

• GO:0004181 metallocarboxypeptidase activity
• GO:0008270 zinc ion binding

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:5lyi, PDBe:5lyi, PDBj:5lyi
• PDBsum: 5lyi
• PubMed: 27749053
• UniProt: P09955|CBPB1_PIG Carboxypeptidase B (Gene Name=CPB1)