Structure of PDB 1c7o Chain B Binding Site BS01

Receptor Information
>1c7o Chain B (length=394) Species: 158 (Treponema denticola) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIYDFTTKISRKNLGSLKWDLMYSQNPEVGNEVVPLSVADMEFKNPPELI
EGLKKYLDETVLGYTGPTEEYKKTVKKWMKDRHQWDIQTDWIINTAGVVP
AVFNAVREFTKPGDGVIIITPVYYPFFMAIKNQERKIIECELLEKDGYYT
IDFQKLEKLSKDKNNKALLFCSPHNPVGRVWKKDELQKIKDIVLKSDLML
WSDEIHFDLIMPGYEHTVFQSIDEQLADKTITFTAPSKTFNIAGMGMSNI
IIKNPDIRERFTKSRDATSGMPFTTLGYKACEICYKECGKWLDGCIKVID
KNQRIVKDFFEVNHPEIKAPLIEGTYLQWIDFRALKMDHKAMEEFMIHKA
QIFFDEGYIFGDGGIGFERINLAAPSSVIQESLERLNKALKDLK
Ligand information
Ligand IDPPG
InChIInChI=1S/C14H20N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+,17-12+
InChIKeyOBCQKAZQAHYUOZ-CALQLVRRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(C=COCCN)C(=O)O)O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1C/N=C(\C=C\OCCN)C(=O)O)C
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN=C(\C=C\OCCN)C(O)=O)c1O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN=C(C=COCCN)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\C=C\OCCN)/C(=O)O)O
FormulaC14 H20 N3 O8 P
Name(2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
ChEMBL
DrugBankDB03287
ZINCZINC000098209316
PDB chain1c7o Chain B Residue 2500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1c7o Crystal structure of cystalysin from Treponema denticola: a pyridoxal 5'-phosphate-dependent protein acting as a haemolytic enzyme.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L17 V38 A39 G97 V98 V99 Y123 N175 D203 I205 H206 K238 R369
Binding residue
(residue number reindexed from 1)		L17 V38 A39 G97 V98 V99 Y123 N175 D203 I205 H206 K238 R369
Annotation score1
Enzymatic activity
Enzyme Commision number 4.4.1.13: cysteine-S-conjugate beta-lyase.
Gene Ontology
Molecular Function
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0009058 biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1c7o, PDBe:1c7o, PDBj:1c7o
PDBsum1c7o
PubMed10880431
UniProtQ56257

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