Structure of PDB 7cii Chain A Binding Site BS02 |
| >7cii Chain A (length=518) Species: 1510823 (Streptomyces sp. 590 KI-2014)
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ELDGGDFALPEGGLDDDRRLRALDAVDEYLTRKRKHLVGYQATQDMQGTA
LDLARFMPNNINNLGDPFQSGGYKPNTKVVERAVLDYYAKLWHAERPHDP
ADPESYWGYMLSMGSTEGNMYALWNARDYLSGKALIQPPRNPNAHHPVAF
YSEDTHYSFAKAVAVLGVETFHAVGLEKYADECPLVDPVTGLRTWPTEVP
SRPGPSGLSWDGPGEIDVDALAVLVEFFAAKGHPVFVNLNLGSTFKGAHD
DVRAVCERLLPIFERHGLVQREVVYGSCPQTGRPLVDVRRGFWIHVDGAL
GAGYAPFLRLAAEDPEGYGWTPEAELPEFDFGLRLPTAGHGEVDMVSSIA
MSGHKWAGAPWPCGIYMTKVKYQISPPSQPDYIGAPDTTFAGSRNGFSPL
ILWDHLSRYSYRDQVERIREAQELAAYLERRLTAMERELGVELWPARTPG
AVTVRFRKPSAELVAKWSLSSQDVLMVPGDETTRRSYVHVFVMPSVDRAK
LDALLAELAEDPVILGAP |
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| Ligand ID | G06 |
| InChI | InChI=1S/C14H21N2O7PS/c1-9-13(17)11(10(6-15-9)8-23-24(19,20)21)7-16-12(4-5-25-3)14(18)22-2/h6-7,12,17H,4-5,8H2,1-3H3,(H2,19,20,21)/b16-7+/t12-/m0/s1 |
| InChIKey | VXNUIRDVLGPXAG-QFULYMJESA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | COC(=O)[C@H](CCSC)N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O | | OpenEye OEToolkits 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCSC)C(=O)OC)O | | OpenEye OEToolkits 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CCSC)C(=O)OC)O | | CACTVS 3.385 | COC(=O)[CH](CCSC)N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O |
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| Formula | C14 H21 N2 O7 P S |
| Name | methyl (2S)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-methylsulfanyl-butanoate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7cii Chain B Residue 601
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| Enzyme Commision number |
4.1.1.57: methionine decarboxylase. |
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