Structure of PDB 1c5c Chain H Binding Site BS01

Receptor Information
>1c5c Chain H (length=215) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVQLLEPGTELVKPGASVKLSCRASGYSFTSYWMHWVKQRPGQGLEWIGL
IDPSNGRTNFNDKFKSRATLTVDTSSSTAYMQLSSLTSEDSAVYYCVRIA
YWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVT
VSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHK
PSNTKVDKKVEPKSC
Ligand information
Ligand IDTK4
InChIInChI=1S/C12H11NO7S2/c1-7(14)13-10-6-5-8-9(12(10)22(18,19)20)3-2-4-11(8)21(15,16)17/h2-6H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyWGOQGHNONXFNJQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc2c(c1S(=O)(=O)O)cccc2S(=O)(=O)O
CACTVS 3.341CC(=O)Nc1ccc2c(cccc2[S](O)(=O)=O)c1[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)c1cccc2c1ccc(NC(=O)C)c2S(=O)(=O)O
FormulaC12 H11 N O7 S2
Name2-ACETYLAMINO-NAPTHALENE-1,5-DISULFONIC ACID
ChEMBL
DrugBank
ZINC
PDB chain1c5c Chain L Residue 1001 [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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PDB1c5c Catalysis of decarboxylation by a preorganized heterogeneous microenvironment: crystal structures of abzyme 21D8.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		H35 I95 A101
Binding residue
(residue number reindexed from 1)		H35 I99 A100
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.96,Kd=110nM
External links