Structure of PDB 7ph3 Chain D Binding Site BS01

Receptor Information
>7ph3 Chain D (length=113) Species: 30538 (Vicugna pacos) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QMQLVESGGGLVQAGGSLRLSCAVSGSIFSIITLAWYRQAPGKPRENVAT
ITRGSRTSYCDSVKGRFTISKDNAKSTVYLQMNKLKPEDTADYYCNAEGP
AGYWGQGTPVTVS
Ligand information
Ligand ID88T
InChIInChI=1S/C22H32N6O9/c29-18-1-2-19(30)28(18)4-3-23-17-13-24-5-7-25(14-20(31)35-34-17)9-11-27-12-10-26(8-6-24)15-21(32)36-37-22(33)16-27/h1-16H2/b23-17-
InChIKeyKCVYYVOXIBCERI-QJOMJCCJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1C[N@@]2CC[N@@](CC[N@]3CC[N@@](CC2)CC(=O)OOC(C3)=NCCN4C(=O)CCC4=O)CC(=O)OO1
OpenEye OEToolkits 2.0.7C1CC(=O)N(C1=O)CCN=C2CN3CCN(CCN4CCN(CC3)CC(=O)OOC(=O)C4)CC(=O)OO2
CACTVS 3.385O=C1C[N]2CC[N](CC[N]3CC[N](CC2)CC(=O)OOC(C3)=NCCN4C(=O)CCC4=O)CC(=O)OO1
OpenEye OEToolkits 2.0.7C1CC(=O)N(C1=O)CC/N=C\2/C[N@@]3CC[N@@](CC[N@]4CC[N@@](CC3)CC(=O)OOC(=O)C4)CC(=O)OO2
FormulaC22 H32 N6 O9
Name(1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione
ChEMBL
DrugBank
ZINC
PDB chain7ph3 Chain D Residue 200 [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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PDB7ph3 The ABC transporter MsbA adopts the wide inward-open conformation in E. coli cells.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		E46 C60
Binding residue
(residue number reindexed from 1)		E46 C60
Annotation score1
External links