Structure of PDB 4k38 Chain A Binding Site BS05

Receptor Information
>4k38 Chain A (length=369) Species: 195103 (Clostridium perfringens ATCC 13124) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPLSLLIKPASSGCNLKCTYCFYHSLSDNRNVKSYGIMRDEVLESMVKRV
LNEANGHCSFAFQGGEPTLAGLEFFEKLMELQRKHNYKNLKIYNSLQTNG
TLIDESWAKFLSENKFLVGLSMDGPKEIHNLNRKDCCGLDTFSKVERAAE
LFKKYKVEFNILCVVTSNTARHVNKVYKYFKEKDFKFLQFINCLDPLYEE
KGKYNYSLKPKDYTKFLKNLFDFWYEDFLNGNRVSIRYFDGLLETILLGK
SSSCGMNGTCTCQFVVESDGSVYPCDFYVLDKWRLGNIQDMTMKELFETN
KNHEFIKLSFKVHEECKKCKWFRLCKGGCRRCRDSKEDSALELNYYCQSY
KEFFEYAFPRLINVANNIK
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 chain4k38 Chain A 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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PDB4k38 X-ray structure of an AdoMet radical activase reveals an anaerobic solution for formylglycine posttranslational modification.
Resolution1.831 Å
Binding residue
(original residue number in PDB)		Y21 F23 Y24 Q64 G65 G66 E67 Q98 T99 S122 R134 V165 I192 C194 L195
Binding residue
(residue number reindexed from 1)		Y20 F22 Y23 Q63 G64 G65 E66 Q97 T98 S121 R133 V164 I191 C193 L194
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:4k38, PDBe:4k38, PDBj:4k38
PDBsum4k38
PubMed23650368
UniProtQ0TTH1|ANSME_CLOP1 Cysteine-type anaerobic sulfatase-maturating enzyme (Gene Name=CPF_0616)

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