Structure of PDB 6st5 Chain A Binding Site BS02

Receptor Information

>6st5 Chain A (length=913) Species: 1402 (Bacillus licheniformis)

AAAAAAAAAAAAAAAKMPEWAACLSEIMKYNPKAVSELKHPLPHMSFVTF
FVPFLLFAQERMSKAFSEFEKQEGGLSGIIDAAGYQDGIMSELHQCLDKL
ATRTLITELNVAREDGRLKGASPEERYVYFVEQYISDPEIYREFFELYPV
LGRLMAEKVLRVLEIHEEIIGRFLSDRSLIAKKFNIASPELVGFEGDLGD
SHKNGQSVKVLVLNNGKLVYKPRSLSIDEHYRELLNWLNGRGMKYSLRAA
EVLDRGNYGWQEFVKHEGCSSEEELERFYFRQGGHLAILYGLRSVDFHNE
NIIASGEHPILIDLETLFDNHVLHVTALELKHSVLSSMMLEKLNAPKLNG
RPVSAVFYTDFIVEGFKNAYAIMMKHKEELAGPSGFLNLFKHDEVRHVFR
PTHVYGKFLEASTHPDYLTAGDKREQLFDYMWMLAKQSEKANVFIPDEIV
DLLLHDIPYFTFYAGGASLLNSRGEESEGFYETSSIDLAKKKIQSFSEKD
LNHQLRYISLSMATLIENVWDHKETVADLGKEVKHIADDLLQKAIYSERG
EGPFWISNNAGDEKMVFLSPLPMGLYDGMAGLAIFFAQAGKVLNEQVYTD
TARSMIEEIQKEESYWVQNGNSHSAFFGTGSFIYLYSYLGSLWEDDSLLE
RALNLIPRVLDQPNQTQNPDFIAGDSGLLTVLVNLYEIKQHPAVLDSIRQ
VLSRLNDRIGRLLDSIEQDAVSLTGFSHGLTGIAFSIAKAAKVIHDDSCK
ELVLKLVEEEDRYFQKDHLNWLDLRNDSHTLSPSYWCHGAPGILLGRAHI
QAFIPELTTRTLKLQEALQSSLNLADCQNHSLCHGLIGNLNILLDIKRLN
RELHVPDDIFCIYKTKNRGWKTGLHSDVESLGMFVGTAGIAYGLLRLLDE
SVPSVLTLDIPTG

Ligand information

• Ligand ID: ANP
• InChI: InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
• InChIKey: PVKSNHVPLWYQGJ-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
  ACDLabs 12.01: O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
• Formula: C10 H17 N6 O12 P3
• Name: PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
• ChEMBL: CHEMBL1230989
• ZINC: ZINC000008660410
• PDB chain: 6st5 Chain A Residue 1102

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6st5 crystal structure of LicM2
• Resolution: 2.82 Å
• Binding residue (original residue number in PDB): L244 G245 D246 H248 V254 V265 K267 Q307 F309 V310 I349 I358 D359
• Binding residue (residue number reindexed from 1): L198 G199 D200 H202 V208 V219 K221 Q261 F263 V264 I303 I312 D313
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

Biological Process

• GO:0005975 carbohydrate metabolic process
• GO:0031179 peptide modification

External links

• PDB: RCSB:6st5, PDBe:6st5, PDBj:6st5
• PDBsum: 6st5
• UniProt: Q62NU6