Structure of PDB 1h8l Chain A Binding Site BS01

Receptor Information
>1h8l Chain A (length=380) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAVQPVDFRHHHFSDMEIFLRRYANEYPSITRLYSVGKSVELRELYVMEI
SDNPGIHEAGEPEFKYIGNMHGNEVVGRELLLNLIEYLCKNFGTDPEVTD
LVQSTRIHIMPSMNPDGYEKSQEGDRGGTVGRNNSNNYDLNRNFPDQFFQ
VTDPPQPETLAVMSWLKTYPFVLSANLHGGSLVVNYPFDDDEQGIAIYSK
SPDDAVFQQLALSYSKENKKMYQGSPCKDLYPTEYFPHGITNGAQWYNVP
GGMQDWNYLNTNCFEVTIELGCVKYPKAEELPKYWEQNRRSLLQFIKQVH
RGIWGFVLDATDGRGILNATISVADINHPVTTYKDGDYWRLLVQGTYKVT
ASARGYDPVTKTVEVDSKGGVQVNFTLSRT
Ligand information
Ligand IDGEM
InChIInChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1
InChIKeyVKVCLXDFOQQABP-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=N)NCCS[CH](CC(O)=O)C(O)=O
CACTVS 3.341NC(=N)NCCS[C@@H](CC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(SCCNC(=[N@H])N)CC(=O)O
OpenEye OEToolkits 1.5.0C(CS[C@@H](CC(=O)O)C(=O)O)NC(=N)N
OpenEye OEToolkits 1.5.0C(CSC(CC(=O)O)C(=O)O)NC(=N)N
FormulaC7 H13 N3 O4 S
Name(2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID;
2-GUANIDINOETHYLTHIO)SUCCINIC ACID;
GUANIDINOETHYL MERCAPTOSUCCINIC ACID;
GEMSA
ChEMBL
DrugBankDB04489
ZINCZINC000002384679
PDB chain1h8l Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1h8l The crystal structure of the inhibitor-complexed carboxypeptidase D domain II and the modeling of regulatory carboxypeptidases.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H74 E77 R135 N144 R145 H181 N188 D192 G246 Y250 V252 E272
Binding residue
(residue number reindexed from 1)		H71 E74 R132 N141 R142 H178 N185 D189 G243 Y247 V249 E269
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.47,Ki=34nM
Enzymatic activity
Enzyme Commision number 3.4.17.22: metallocarboxypeptidase D.
Gene Ontology
Molecular Function
GO:0004180 carboxypeptidase activity
GO:0004181 metallocarboxypeptidase activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0006518 peptide metabolic process
GO:0016485 protein processing
Cellular Component
GO:0005615 extracellular space
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1h8l, PDBe:1h8l, PDBj:1h8l
PDBsum1h8l
PubMed11278909
UniProtP83852|CBPD_LOPSP Carboxypeptidase D (Fragment) (Gene Name=CPD)

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