Structure of PDB 5lyl Chain A Binding Site BS03

Receptor Information
>5lyl Chain A (length=305) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKP
GPNKPAIFMDCGIHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDF
YVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTG
ASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLSIHSYSQHIVY
PYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTLYLAPGGG
DDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYV
LGHLY
Ligand information
Ligand IDT5F
InChIInChI=1S/C25H44N4O5S/c26-9-5-4-8-21(24(31)32)28-35(33,34)29-22(13-17-6-2-1-3-7-17)23(30)27-25-14-18-10-19(15-25)12-20(11-18)16-25/h17-22,28-29H,1-16,26H2,(H,27,30)(H,31,32)/t18-,19+,20-,21-,22-,25-/m0/s1
InChIKeyABGAZACYUFFMDV-KBGBRKOKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1CCC(CC1)CC(C(=O)NC23CC4CC(C2)CC(C4)C3)NS(=O)(=O)NC(CCCCN)C(=O)O
OpenEye OEToolkits 2.0.6C1CCC(CC1)C[C@@H](C(=O)NC23CC4CC(C2)CC(C4)C3)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O
CACTVS 3.385NCCCC[CH](N[S](=O)(=O)N[CH](CC1CCCCC1)C(=O)NC23CC4CC(CC(C4)C2)C3)C(O)=O
CACTVS 3.385NCCCC[C@H](N[S](=O)(=O)N[C@@H](CC1CCCCC1)C(=O)NC23CC4CC(CC(C4)C2)C3)C(O)=O
FormulaC25 H44 N4 O5 S
Name(2~{S})-2-[[(2~{S})-1-(1-adamantylamino)-3-cyclohexyl-1-oxidanylidene-propan-2-yl]sulfamoylamino]-6-azanyl-hexanoic acid;
tafCPB
ChEMBL
DrugBank
ZINC
PDB chain5lyl Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lyl Sulfamide as Zinc Binding Motif in Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa).
Resolution1.83 Å
Binding residue
(original residue number in PDB)		H69 E72 R127 N144 R145 T164 H196 S197 Y198 S207 Y248 D255 E270
Binding residue
(residue number reindexed from 1)		H64 E67 R122 N139 R140 T159 H192 S193 Y194 S203 Y244 D251 E266
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5lyl, PDBe:5lyl, PDBj:5lyl
PDBsum5lyl
PubMed27749053
UniProtP09955|CBPB1_PIG Carboxypeptidase B (Gene Name=CPB1)

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