Structure of PDB 1a4k Chain H Binding Site BS01

Receptor Information
>1a4k Chain H (length=217) 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
ICNVNHKPSNTKVDKKV
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 H 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)
G33 N35 W50 A95 R97
Binding residue
(residue number reindexed from 1)
G33 N35 W50 A99 R101
Annotation score1
Binding affinityMOAD: Kd=0.01uM
External links