Structure of PDB 8v4a Chain C Binding Site BS01 |
| >8v4a Chain C (length=465) Species: 585 (Proteus vulgaris)
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AKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTD
SGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGR
GAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVT
EKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPV
SMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIF
DMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTY
GGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTG
GHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPA
TGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEY
EPPVLRHFTARLKPI |
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| Ligand ID | YAE |
| InChI | InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,12,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22) |
| InChIKey | OMGMVELSRDRWBU-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCSCC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O | | CACTVS 3.385 | CCSCC[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O | | ACDLabs 12.01 | Oc1c(/C=N/C(CCSCC)C(=O)O)c(cnc1C)COP(=O)(O)O | | OpenEye OEToolkits 2.0.7 | CCSCCC(C(=O)O)N=Cc1c(cnc(c1O)C)COP(=O)(O)O | | OpenEye OEToolkits 2.0.7 | CCSCC[C@@H](C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O |
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| Formula | C14 H21 N2 O7 P S |
| Name | (E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8v4a Chain C Residue 502
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| Enzyme Commision number |
4.1.99.1: tryptophanase. |
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