Structure of PDB 6ozv Chain A Binding Site BS01

Receptor Information

>6ozv Chain A (length=838) Species: 1597781 (Eleftheria terrae)

PLSFAQQRLWFIAQMSREASGAYHVPGGLRLRGELDEVALRAALDRIMAR
HEVLRTRFEWHEGEPVQCIDAEARFPLVRQELEGEAAELAHWQQVEARSP
FDLGTGPLIRGRLLKQEHVLLLTMHHIVSDGWSMSVLAHELGTLYRAYAQ
EPEVPALPLQYADYALWQRRWLDGERQQRQLAYWQQQLAGAPALVSLPTD
RPRPALQDYRGDSIELTFDAGLSQGLRALSQRHGTTLYMTVLAAWAALVA
RLAGQPEVVIGTPVANRQRAELEGLIGFFVNTLALRVDLGGEPSVAGLLA
QVRERVLAAQSHQDLPFEQVVEALKPERSLSHSPVFQLMLSWESSPVRER
SAQFDLSLHLHEAADGTVAGSLTYASALYERETVQRHAGYLKALLAGMVA
DDTQPVQRIGILGEAERHRLLVEWNDTAREHPRTVCVHELFEQQVERSPD
AVALVYEGQQLSYRELDRQANRLARQLKALGVGPDERVAVCTERCLEMVV
ALLAVLKAGGAYVPLDPGYPAERLEYMLADSAPKVLLRQSGQTLEPGAGV
AVLALDGEASQPWQAQPAQRLSRDDSGVQPHHLAYVIYTSGSTGRPKGVM
VEHAGVVNRLLWMQRAYGLQPQEAVLQKTPFGFDVSVWEFFWPLAVGARL
VMARPQGQQDPAYLVETIVGQDIGTLHFVPSMLQAFVDSEGVQRCRGVRR
IVCSGEALPGALARRLRQQLPQVELHNLYGPTEATVDVTAWACDAAELPD
NIPIGRPVDNTTMYVLDAHGQPVPTGVAGEIHIGGVQVARGYLGRPELTR
ERFVPDPYAGRPGARLYKTGDLGRWLLDGTLEYLGRND

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: 6ozv Chain A Residue 3101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ozv Structures of teixobactin-producing nonribosomal peptide synthetase condensation and adenylation domains.
• Resolution: 2.18 Å
• Binding residue (original residue number in PDB): G2869 E2870 A2871 L2892 Y2893 P2895 T2896 D2985 Y2997
• Binding residue (residue number reindexed from 1): G705 E706 A707 L728 Y729 P731 T732 D821 Y833
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): T2753 E2897
• Catalytic site (residue number reindexed from 1): T589 E733

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity

External links

• PDB: RCSB:6ozv, PDBe:6ozv, PDBj:6ozv
• PDBsum: 6ozv
• UniProt: A0A0B5GUD2