Structure of PDB 8ic2 Chain O Binding Site BS01

Receptor Information

>8ic2 Chain O (length=318) Species: 10090 (Mus musculus)

YGLLAAILGDKTTKKLHEYSRVITVDGNICSGKNKLAKEIAQQLGMKHYP
EAGIQYSSTTTGDGRPLDIEFSGSCSLEKFYDDPKSNDGNSYRLQSWLYA
SRLLQYADALEHLLSTGQGVVLERSIYSDFVFLEAMYNQGYIRKQCVDHY
NEIKRLTLPEYLPPHAVIYIDVPVPEVQSRIQKKGDPHEMKVTSAYLQDI
ENAYKKTFLPKMSEMCEVLVYDSWEAEDPTKVVEDIEYLKYNKGPWLKQD
DWTFHYLRMLVQDKTEVLNYTTIPVYLPEITIGAHQGSRIYNSFRELPGR
KYAPGYNAEVGDKWIWLK

Ligand information

• Ligand ID: ADP
• InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
• Formula: C10 H15 N5 O10 P2
• Name: ADENOSINE-5'-DIPHOSPHATE
• ChEMBL: CHEMBL14830
• DrugBank: DB16833
• ZINC: ZINC000012360703
• PDB chain: 8ic2 Chain O Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ic2 Respiratory complex CI:CIII2, type I, PERK -/- mouse under cold temperature
• Resolution: 6.3 Å
• Binding residue (original residue number in PDB): I66 C67 K70 N71 E88 F117 Y118 Q132 L135 R161 F169 E226
• Binding residue (residue number reindexed from 1): I29 C30 K33 N34 E51 F80 Y81 Q95 L98 R124 F132 E189
• Annotation score: 4

External links

• PDB: RCSB:8ic2, PDBe:8ic2, PDBj:8ic2
• PDBsum: 8ic2
• UniProt: Q99LC3|NDUAA_MOUSE NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 10, mitochondrial (Gene Name=Ndufa10)