Structure of PDB 2x3j Chain B Binding Site BS03 |
| >2x3j Chain B (length=578) Species: 556 (Dickeya chrysanthemi)
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RNHDVLSRMISEKAALHGLLNCLIKEFAIPEGYLRYEWPDEMKGIPPGAY
FDGADWKGIPMMIGLPDQLQLFVMVDRRDTFGSQHYLSDVYLRQAQGDWQ
CPDFEPLVARLLAACEHIAGRKNPELYEQILQSQRLVSAIVSHNGRQRAD
APLQHYLQSEQGLWFGHPSHPAPKARLWPHLGQEQWAPEFQARAALHQFE
VPVDGLHIGANGLTPQQVLDGFADQQPASPGHAIICMHPVQAQLFMQDAR
VQQLLRDNVIRDLGQSGRVASPTASIRTWFIDDHDYFIKGSLNVRITNCV
RKNAWYELESTVLIDRLFRQLLDQHADTLGGLVAAAEPGVVSWSPAAAGE
LDSHWFREQTGGILRENFCRRTGAERSIMAGTLFARGVDLQPMIQTFLRT
HYGEALDDNALLYWFDDYQTRLLRPVLSLFFNHGVVMEPHLQNSVLVHQQ
GRPQQVLLRDFEGVKLTDDLGIRYIDDDIHPRVRQSLLYSREQGWNRIMY
CLFINHLSETILALSQGRPQLAPLMWRRVQQQLRAIQGELKQPSPELDAL
IAGHPVACKTNLKVRLAAASYVRLPSPW |
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| Ligand ID | X3J |
| InChI | InChI=1S/C8H14N2O6/c9-1-2-10-5(11)3-8(16,7(14)15)4-6(12)13/h16H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15)/t8-/m0/s1 |
| InChIKey | KQWWDTIPDRWKGZ-QMMMGPOBSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.6.1 | C(CNC(=O)C[C@](CC(=O)O)(C(=O)O)O)N | | ACDLabs 10.04 | O=C(O)CC(O)(C(=O)O)CC(=O)NCCN | | CACTVS 3.352 | NCCNC(=O)C[C](O)(CC(O)=O)C(O)=O | | CACTVS 3.352 | NCCNC(=O)C[C@](O)(CC(O)=O)C(O)=O | | OpenEye OEToolkits 1.6.1 | C(CNC(=O)CC(CC(=O)O)(C(=O)O)O)N |
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| Formula | C8 H14 N2 O6 |
| Name | (2S)-2-{2-[(2-AMINOETHYL)AMINO]-2-OXOETHYL}-2-HYDROXYBUTANEDIOIC ACID;
5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000064744242
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| PDB chain | 2x3j Chain B Residue 1592
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