Structure of PDB 7rut Chain A Binding Site BS01

Receptor Information
>7rut Chain A (length=186) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKIYTKTGDKGFSSTFTGERRPKDDQVFEAVGTTDELSSAIGFALELVTE
KGHTFAEELQKIQCTLQDVGSALATPCSSAREAHLKYTTFKAGPILELEQ
WIDKYTSQLPPLTAFILPSGGKISSALHFCRAVCCRAERRVVPLVQMGET
DANVAKFLNRLSDYLFTLARYAAMKEGNQEKIYMKN
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain7rut Chain A Residue 505 [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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PDB7rut Patient mutations in human ATP:cob(I)alamin adenosyltransferase differentially affect its catalytic versus chaperone functions.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		T60 K61 G63 S68 S69 K78 F83
Binding residue
(residue number reindexed from 1)		T5 K6 G8 S13 S14 K23 F28
Annotation score5
Enzymatic activity
Enzyme Commision number 2.5.1.-
External links
PDB RCSB:7rut, PDBe:7rut, PDBj:7rut
PDBsum7rut
PubMed34757128
UniProtQ96EY8|MMAB_HUMAN Corrinoid adenosyltransferase MMAB (Gene Name=MMAB)

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