Structure of PDB 3lw7 Chain B Binding Site BS01

Receptor Information

>3lw7 Chain B (length=170) Species: 555311 (Saccharolobus solfataricus 98/2)

IKVILITGMPGSGKSEFAKLLKERGAKVIVMSDVVRKRYSIEAKPGERLM
DFAKRLREIYGDGVVARLCVEELGTSNHDLVVFDGVRSLAEVEEFKRLLG
DSVYIVAVHSPPKIRYKRMIEEISELIRRDREELKLGIGEVIAMADYIIT
NDSNYEEFKRRCEEVTDRVL

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: 3lw7 Chain B Residue 189

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3lw7 The Crystal Structure of an Adenylate kinase-related protein bound to AMP from sulfolobus solfataricus to 2.3A
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): K21 M38 S39 L56 M57 A60 R64 G92 R94 E98 R144 E148
• Binding residue (residue number reindexed from 1): K14 M31 S32 L49 M50 A53 R57 G85 R87 E91 R129 E133
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0005524 ATP binding

External links

• PDB: RCSB:3lw7, PDBe:3lw7, PDBj:3lw7
• PDBsum: 3lw7
• UniProt: Q97Z90|Y1041_SACS2 UPF0200 protein SSO1041 (Gene Name=SSO1041)