Structure of PDB 5ihp Chain B Binding Site BS01

Receptor Information

>5ihp Chain B (length=245) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

MTRVLAVANQKGGVAKTTTVASIGAALTEQGRRVLLVDLDPQGCLTFSLG
HDPDKLPVSVHEVLLGDVEPSAALVRTDEGMTLLPANIDLAGAEAMLLMR
AGREYALKRALAKLDGDFDVVIIDCPPSLGVLTLNGLTAAHDVIVPLQCE
TLAHRGVGQFLRTISDVQQITNPDLKLLGALPTLYDSRTTHSRDVLLDVA
DRYELPVLAPPIPRTKSKGAIAYREFADALLRHWKSGRKMPTFTP

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: 5ihp Chain B Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ihp Crystal Structure of Cobyrinic Acid a,c-diamide synthase from Mycobacterium smegmatis with bound ATP analog and Magnesium
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): G21 V22 A23 K24 T25 T26 L192 R222 T223
• Binding residue (residue number reindexed from 1): G13 V14 A15 K16 T17 T18 L184 R214 T215
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0046872 metal ion binding

External links

• PDB: RCSB:5ihp, PDBe:5ihp, PDBj:5ihp
• PDBsum: 5ihp
• UniProt: A0QTQ5