Structure of PDB 3o0m Chain B Binding Site BS02

Receptor Information

>3o0m Chain B (length=135) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

SCVFCAIVSGDAPAIRIYEDENFLGILDIRPFTRGHTLVIPKTHTVDLTD
TPPETVAGMAAVGQRIARAARESGLHADGNNIAINDGKAAFQTVFHIHLH
VVPRRNGDKLSFRRDPDREESGRLLRAALAQLDSA

Ligand information

• Ligand ID: AMP
• InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
  ACDLabs 12.01: O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
• Formula: C10 H14 N5 O7 P
• Name: ADENOSINE MONOPHOSPHATE
• ChEMBL: CHEMBL752
• DrugBank: DB00131
• ZINC: ZINC000003860156
• PDB chain: 3o0m Chain B Residue 155

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3o0m Increasing the structural coverage of tuberculosis drug targets.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): F5 D29 I30 L39 F92 Q93 T94 V95 H99 H101
• Binding residue (residue number reindexed from 1): F4 D28 I29 L38 F91 Q92 T93 V94 H98 H100
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): N86 H97 H99 H101
• Catalytic site (residue number reindexed from 1): N85 H96 H98 H100

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003824 catalytic activity
• GO:0046872 metal ion binding
• GO:0047627 adenylylsulfatase activity

Biological Process

• GO:0006790 sulfur compound metabolic process
• GO:0009150 purine ribonucleotide metabolic process

External links

• PDB: RCSB:3o0m, PDBe:3o0m, PDBj:3o0m
• PDBsum: 3o0m
• PubMed: 25613812
• UniProt: A0R291