Structure of PDB 4k36 Chain B Binding Site BS04

Receptor Information
>4k36 Chain B (length=364) Species: 195103 (Clostridium perfringens ATCC 13124) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPLSLLIKPASSGCNLKCTYCFYHSLVKSYGIMRDEVLESMVKRVLNEAN
GHCSFAFQGGEPTLAGLEFFEKLMELQRKHNYKNLKIYNSLQTNGTLIDE
SWAKFLSENKFLVGLSMDGPKEIHNLNRKDCCGLDTFSKVERAAELFKKY
KVEFNILCVVTSNTARHVNKVYKYFKEKDFKFLQFINCLDPLYEEKGKYN
YSLKPKDYTKFLKNLFDFWYEDFLNGNRVSIRYFDGLLETILLGKSSSCG
MNGTCTCQFVVESDGSVYPCDFYVLDKWRLGNIQDMTMKELFETNKNHEF
IKLSFKVHEECKKCKWFRLCKGGCRRCRDSKEDSALELNYYCQSYKEFFE
YAFPRLINVANNIH
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain4k36 Chain B Residue 504 [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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PDB4k36 X-ray structure of an AdoMet radical activase reveals an anaerobic solution for formylglycine posttranslational modification.
Resolution1.619 Å
Binding residue
(original residue number in PDB)		Y21 F23 Y24 G65 G66 E67 Q98 T99 S122 R134 V165 I192 N193 C194 L195
Binding residue
(residue number reindexed from 1)		Y20 F22 Y23 G59 G60 E61 Q92 T93 S116 R128 V159 I186 N187 C188 L189
Annotation score5
Enzymatic activity
Enzyme Commision number 1.8.98.7: cysteine-type anaerobic sulfatase-maturating enzyme.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:4k36, PDBe:4k36, PDBj:4k36
PDBsum4k36
PubMed23650368
UniProtQ0TTH1|ANSME_CLOP1 Cysteine-type anaerobic sulfatase-maturating enzyme (Gene Name=CPF_0616)

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