Structure of PDB 2uv6 Chain A Binding Site BS01

Receptor Information

>2uv6 Chain A (length=143) Species: 9606 (Homo sapiens)

HEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPV
VDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCY
LHETLETIINRLVEAEVHQLVVVDENDVVKGIVSLSDILQALV

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: 2uv6 Chain A Residue 1324

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2uv6 Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): T200 I204 A205 V225 S226 A227 I312 S314 S316 D317 V323
• Binding residue (residue number reindexed from 1): T20 I24 A25 V45 S46 A47 I132 S134 S136 D137 V143
• Annotation score: 4

External links

• PDB: RCSB:2uv6, PDBe:2uv6, PDBj:2uv6
• PDBsum: 2uv6
• PubMed: 17452784
• UniProt: P54619|AAKG1_HUMAN 5'-AMP-activated protein kinase subunit gamma-1 (Gene Name=PRKAG1)