Structure of PDB 4wcx Chain C Binding Site BS03

Receptor Information
>4wcx Chain C (length=450) Species: 580331 (Thermoanaerobacter italicus Ab9) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKADFINDEKIRQDLEKAKKATSKDALEIIEKAKNLKGITPEEAAVLLNV
EDEDLLNEMFKVARYIKEEIYGNRIVIFAPLYVSNYCVNNCRYCGYRHSN
EQQRKKLTMEEVRREVEILEEMGHKRLAVEAGEDPVNCPIDYIVDVIKTI
YDTKLKNGSIRRVNVNIAATTVENYKKLKKVGIGTYVLFQETYHRPTYEY
MHPQGPKHDYDYHLTAMDRAMEAGIDDVGLGVLYGLYDYKYETVAMLYHA
NHLEEKFGVGPHTISVPRLRPALNISIDKFPYIVSDKDFKKLVAVIRMAV
PYTGMILSTREKPKFREEVISIGISQISAGSCTGVGGYHEEISKRSPNEI
LRTLCEQGYLPSYCTACYRMGRTGDRFMSFAKSGQIHNFCLPNAILTFKE
FLIDYGDEKTKKIGEKAIAVNLEKIPSRTVREETKRRLTRIENGERDLYF
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 chain4wcx Chain C Residue 503 [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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PDB4wcx X-ray crystallographic and EPR spectroscopic analysis of HydG, a maturase in [FeFe]-hydrogenase H-cluster assembly.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		Y96 C97 A134 N169 F192 E194 L236 R273 Y341 H342
Binding residue
(residue number reindexed from 1)		Y93 C94 A131 N166 F189 E191 L233 R270 Y338 H339
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0042364 water-soluble vitamin biosynthetic process
GO:0044272 sulfur compound biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4wcx, PDBe:4wcx, PDBj:4wcx
PDBsum4wcx
PubMed25605932
UniProtD3T7F1

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