Structure of PDB 7xto Chain C Binding Site BS01

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 A Residue 301 [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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PDB7xto Expression, purification and structure determination of the chlorinase ClA2.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		F187 N189 F228 R252
Binding residue
(residue number reindexed from 1)		F178 N180 F206 R230
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links