Structure of PDB 1baf Chain L Binding Site BS01

Receptor Information
>1baf Chain L (length=214) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIVLTQSPAIMSASPGEKVTMTCSASSSVYYMYWYQQKPGSSPRLLIYDT
SNLASGVPVRFSGSGSGTSYSLTISRMEAEDAATYYCQQWSSYPPITFGV
GTKLELKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKI
DGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKT
STSPIVKSFNRNEC
Ligand information
Ligand IDNPP
InChIInChI=1S/C17H27N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20H,5-6,9-10,18H2,1-4H3/q-1
InChIKeyFOFORQYTEPGQOY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]N2C(CC(Nc1cc(NCCN)c([N+]([O-])=O)cc1[N+]([O-])=O)CC2(C)C)(C)C
CACTVS 3.341CC1(C)CC(CC(C)(C)N1[O-])Nc2cc(NCCN)c(cc2[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CC1(CC(CC(N1[O-])(C)C)Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCN)C
FormulaC17 H27 N6 O5
NameN-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-1-OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE
ChEMBL
DrugBank
ZINC
PDB chain1baf Chain L Residue 250 [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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PDB1baf 2.9 A resolution structure of an anti-dinitrophenyl-spin-label monoclonal antibody Fab fragment with bound hapten.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y31 Y33 D49 W90
Binding residue
(residue number reindexed from 1)		Y31 Y33 D49 W90
Annotation score1
External links