Structure of PDB 7xto Chain C Binding Site BS02

Receptor Information
>7xto Chain C (length=248) Species: 84725 (Umezawaea tangerina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRVVAFLSDVGTHDEATGLCKGLMSRICPGVTIIDITHQVPAFDVVEGAL
MLEDVPEFFPEHTVICAYVYPETGSGTPTVAVRNDKGQLLVAPDNGLLTR
ALDASGVAEARLVTNPAVMNHPPTPTWYGRDVVAACAAHLAAGTPLADVG
PVVDDPVRLPDVPFTRLVGRVARIDRAFGNVWTNIPSAALVTLDATVARW
PWCTTFSQVATTGRLAYANSRGRLSFALNRGSLVAELGVAPDAPVEVH
Ligand information
Ligand ID1DA
InChIInChI=1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1
InChIKeyNVUDDRWKCUAERS-PNHWDRBUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ccnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
ACDLabs 10.04n2c1c(N)ccnc1n(c2)C3OC(C(O)C3O)CO
OpenEye OEToolkits 1.5.0c1cnc2c(c1N)ncn2C3C(C(C(O3)CO)O)O
OpenEye OEToolkits 1.5.0c1cnc2c(c1N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
CACTVS 3.341Nc1ccnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
FormulaC11 H14 N4 O4
Name1-DEAZA-ADENOSINE
ChEMBLCHEMBL115824
DrugBankDB04218
ZINCZINC000003814313
PDB chain7xto Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7xto Expression, purification and structure determination of the chlorinase ClA2.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		D14 F48 Y73 Y75 T78 W132 G134
Binding residue
(residue number reindexed from 1)		D9 F43 Y68 Y70 T73 W127 G129
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links