Structure of PDB 5msw Chain A Binding Site BS01 |
| >5msw Chain A (length=715) Species: 679197 (Segniliparus rugosus ATCC BAA-974)
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QSLAERVARLVAIDPQAAAAVPDKAVAERATQQGLRLAQRIEAFLSGYGD
RPALAQRAFEITKDPTGRAVATLLPKFETVSYRELLERSHAIASELANHA
EAPVKAGEFIATIGFTSTDYTSLDIAGVLLGLTSVPLQTGATTDTLKAIA
EETAPAVFGASVEHLDNAVTTALATPSVRRLLVFDYRQGVDEDREAVEAA
RSRLAEAGSAVLVDTLDEVIARGRALPRVALPPATDAGDDSLSLLIYTST
PKGAMYPERNVAQFWGGIWHNAFPDVPDIMVNFMPLSHVAGRIGLMGTLS
SGGTTYFIAKSDLSTFFEDYSLARPTKLFFVPRICEMIYQHYQSELDRIG
AADGSPQAEAIKTELREKLLGGRVLTAGSGSAPMSPELTAFIESVLQVHL
VDGYGSTEAGPVWRDRKLVKPPVTEHKLIDVPELGYFSTDSPYPRGELAI
KTQTILPGYYKRPETTAEVFDEDGFYLTGDVVAEVAPEEFVYVDRRKNVL
KLSQGEFVALSKLEAAYGTSPLVRQISVYGSSQRSYLLAVVVPTPEALAK
YGDGEAVKSALGDSLQKIAREEGLQSYEVPRDFIIETDPFTIENGILSDA
GKTLRPKVKARYGERLEALYAQLAETQAGELRSIRVGAGERPVIETVQRA
AAALLGASAAEVDPEAHFSDLGGDSLSALTYSNFLHEIFQVEVPVSVIVS
AANNLRSVAAHIEKE |
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| 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 | | Software | SMILES |
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| 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 |
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| Formula | C10 H14 N5 O7 P |
| Name | ADENOSINE MONOPHOSPHATE |
| ChEMBL | CHEMBL752 |
| DrugBank | DB00131 |
| ZINC | ZINC000003860156
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| PDB chain | 5msw Chain A Residue 1201
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