Structure of PDB 5jrh Chain A Binding Site BS02 |
| >5jrh Chain A (length=640) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2)
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HKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQK
VKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQ
SKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACAR
IGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDD
ALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMN
AEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCT
ADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNIL
YTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGK
EKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGH
PQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARR
DEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAI
KGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPK
TRSGKIMRRILRKIAAGDLGDTSTLADPGVVEKLLEEKQA |
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| Ligand ID | CMP |
| InChI | InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 |
| InChIKey | IVOMOUWHDPKRLL-KQYNXXCUSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O)N | | ACDLabs 10.04 | O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O | | OpenEye OEToolkits 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N | | CACTVS 3.341 | Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O | | CACTVS 3.341 | Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O |
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| Formula | C10 H12 N5 O6 P |
| Name | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE;
CYCLIC AMP;
CAMP |
| ChEMBL | CHEMBL316966 |
| DrugBank | DB02527 |
| ZINC | ZINC000003873977
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| PDB chain | 5jrh Chain A Residue 702
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