Structure of PDB 7y4g Chain C Binding Site BS01 |
| >7y4g Chain C (length=715) Species: 818 (Bacteroides thetaiotaomicron)
[Search protein sequence]
[Download receptor structure]
[Download structure with residue number starting from 1]
[View receptor structure]
|
QKALDLKDITSGRFRPENIQGVIPMPDGEHYTQMSADGTQIIKYSFRTGE
KVEVIFDVNQARECDFKNFDSYQFSPDGDKLLIATRTTPIYRHSYTAVHY
IYPLKRNDKGVTTNNIIERLSDGGPQQVPVFSPDGTMIAFVRDNNIFLVK
LLYGNSESQVTEDGKQNSVLNGIPDWVYEEEFGFNRALEFSADNTMIAFI
RFDESEVPSYSFPMFAGEAPQITPLKDYPGEYTYKYPKAGYPNSKVEVRT
YDIKSHVTRTMKLPIDADGYIPRIRFTKDASKLAVMTLNRHQDRFDLYFA
DPRSTLCKLVLRDESPYYIKENVFDNIKFYPETFSLLSERDGFSHLYWYS
MGGNLIKKVTNGKYEVKDFLGYDEADGSFYYTSNEESPLRKAVYKIDKKG
KKLKLSQREGTNTPLFSQSMKYYMNKFSNLDTPMLVTLNDNTGKTLKTLI
NNDQLKQTLSGYAIPQKEFFTFQTTDGVTLNGWMMKPANFSTSKKYPVLM
YQYSGPGSQQVLDTWGISWETYMASLGYIVVCVDGRGTGGRGEAFEKCTY
LKIGVKEAKDQVETALYLGKQPYVDKDRIGIWGWSYGGYMTLMSMSEGTP
VFKAGVAVAAPTDWRFYDTIYTERFMRTPKENAEGYKESSAFTRADKLHG
NLLLVHGMADDNVHFQNCAEYAEHLVQLGKQFDMQVYTNRNHGIYGGNTR
QHLYTRLTNFFLNNL |
|
|
| Ligand ID | 715 |
| InChI | InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 |
| InChIKey | MFFMDFFZMYYVKS-SECBINFHSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F | | ACDLabs 10.04 | Fc1cc(c(F)cc1F)CC(N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F | | OpenEye OEToolkits 1.5.0 | c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N | | CACTVS 3.341 | N[CH](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F | | OpenEye OEToolkits 1.5.0 | c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N |
|
| Formula | C16 H15 F6 N5 O |
| Name | (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-A MINE;
Sitagliptin |
| ChEMBL | CHEMBL1422 |
| DrugBank | DB01261 |
| ZINC | ZINC000001489478
|
| PDB chain | 7y4g Chain C Residue 801
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
| Enzyme Commision number |
? |
|
|
|
|
|
