Structure of PDB 1wc7 Chain B Binding Site BS01

Receptor Information
>1wc7 Chain B (length=223) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVKLQESGGGLVQPGHSLRLSCATSGFTFTDYYMSWVRQPPGKALEWLGL
IRNKANGYTKEYSASVKGRFTISRDNSQSILYLQMNALRAEDSATYYCVR
DKGSYGNYEAWFAYWGQGTTVTVSSAKTTPPSVYPLAPGSQTNSMVTLGC
LVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSPRPS
ETVTCNVAHPASSTKVDKKIVPR
Ligand information
Ligand IDPP3
InChIInChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1
InChIKeyWACJCHFWJNNBPR-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C)C(=O)O)O
CACTVS 3.341C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)O)O
CACTVS 3.341C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
FormulaC11 H17 N2 O7 P
NameALANYL-PYRIDOXAL-5'-PHOSPHATE;
PYRIDOXYL-ALANINE-5-PHOSPHATE;
VITAMIN B6 COMPLEXED WITH ALANINE
ChEMBL
DrugBankDB04467
ZINCZINC000002046812
PDB chain1wc7 Chain A Residue 1214 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1wc7 Structure of a Pseudomerohedrally Twinned Monoclinic Crystal Form of a Pyridoxal Phosphate-Dependent Catalytic Antibody
Resolution2.33 Å
Binding residue
(original residue number in PDB)		Y33 R52 D95 K96
Binding residue
(residue number reindexed from 1)		Y33 R52 D101 K102
Annotation score4
External links