Structure of PDB 1a4k Chain B Binding Site BS01

Receptor Information
>1a4k Chain B (length=219) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVQLLESGPELKKPGETVKISCKASGYTFTNYGMNWVKQAPGKGLKWMGW
INTYTGEPTYADDFKGRFAFSLETSASTAYLQINNLKNEDTATYFCVQAE
RLRRTFDYWGAGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKD
YFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTY
ICNVNHKPSNTKVDKKVEP
Ligand information
Ligand IDFRA
InChIInChI=1S/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,16-17H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)/t12-,16-,17+,21-/m1/s1
InChIKeyWBCOLMYVEBTZOA-OKRSVSQCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)Nc1ccc(cc1)N2C(=O)[CH]3C4CCC(CC4)(NC(=O)OCC(O)=O)[CH]3C2=O
ACDLabs 10.04O=C(O)COC(=O)NC12CCC(CC1)C3C(=O)N(C(=O)C23)c4ccc(NC(=O)C)cc4
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc(cc1)N2C(=O)C3C4CCC(C3C2=O)(CC4)NC(=O)OCC(=O)O
CACTVS 3.341CC(=O)Nc1ccc(cc1)N2C(=O)[C@@H]3C4CCC(CC4)(NC(=O)OCC(O)=O)[C@@H]3C2=O
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc(cc1)N2C(=O)[C@@H]3C4CCC([C@@H]3C2=O)(CC4)NC(=O)OCC(=O)O
FormulaC21 H23 N3 O7
Name[4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID
ChEMBL
DrugBankDB07784
ZINC
PDB chain1a4k Chain B Residue 3083 [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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PDB1a4k Immunological origins of binding and catalysis in a Diels-Alderase antibody.
Resolution2.4 Å
Binding residue
(original residue number in PDB)
N31 G33 N35 W50 A95 E96 R97
Binding residue
(residue number reindexed from 1)
N31 G33 N35 W50 A99 E100 R101
Annotation score1
Binding affinityMOAD: Kd=0.01uM
PDBbind-CN: -logKd/Ki=8.00,Kd=0.01uM
External links