Structure of PDB 4gvq Chain B Binding Site BS01

Receptor Information
>4gvq Chain B (length=315) Species: 224325 (Archaeoglobus fulgidus DSM 4304) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLSVNEIAAEIVEDMLDYEEELRIESKKLENGAIVVDCGVNVPGSYDAGI
MYTQVCMGGLADVDIVVDTINDVPFAFVTEYTDHPAIACLGSQKAGWQIK
VDKYFAMGSGPARALALKPKKTYERIEYEDDADVAVIALEANQLPDEKVM
EFIAKECDVDPENVYALVAPTASIVGSVQISGRIVETAIFKMNEIGYDPK
LIVSGAGRCPISPILENDLKAMGSTNDSMMYYGSVFLTVKKYDEILKNVP
SCTSRDYGKPFYEIFKAANYDFYKIDPNLFAPAQIAVNDLETGKTYVHGK
LNAEVLFQSYQIVLE
Ligand information
Ligand IDN4M
InChIInChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18-,19-,21+,23-,24-,25-,29+/m1/s1
InChIKeySCBIBGUJSMHIAI-FQVOATFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1C(NC2=C(N1)NC(=NC2=O)N)C(C)Nc3ccc(cc3)CC(C(C(COC4C(C(C(O4)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O
CACTVS 3.370C[CH](Nc1ccc(C[CH](O)[CH](O)[CH](O)CO[CH]2O[CH](CO[P](O)(=O)O[CH](CCC(O)=O)C(O)=O)[CH](O)[CH]2O)cc1)[CH]3NC4=C(N[CH]3C)NC(=NC4=O)N
CACTVS 3.370C[C@@H](Nc1ccc(C[C@H](O)[C@@H](O)[C@H](O)CO[C@H]2O[C@H](CO[P](O)(=O)O[C@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)[C@@H]3NC4=C(N[C@H]3C)NC(=NC4=O)N
ACDLabs 12.01O=C2N=C(N)NC=1NC(C)C(NC=12)C(Nc3ccc(cc3)CC(O)C(O)C(O)COC4OC(C(O)C4O)COP(=O)(OC(C(=O)O)CCC(=O)O)O)C
OpenEye OEToolkits 1.7.6C[C@H]1[C@@H](NC2=C(N1)NC(=NC2=O)N)[C@@H](C)Nc3ccc(cc3)C[C@@H]([C@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@H](CCC(=O)O)C(=O)O)O)O)O)O)O
FormulaC30 H45 N6 O16 P
Name1-[4-({(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5-O-{5-O-[(R)-{[(1R)-1,3-dicarboxypropyl]oxy}(hydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-xylitol;
Tetrahydromethanopterin
ChEMBL
DrugBank
ZINCZINC000098209205
PDB chain4gvq Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gvq Structure and catalytic mechanism of N(5),N(10)-methenyl-tetrahydromethanopterin cyclohydrolase.
Resolution1.3 Å
Binding residue
(original residue number in PDB)
K94 A95 G96 M107 E140 I180 R183 E186 M222 N226 M229 F272 Y273 P277 F280
Binding residue
(residue number reindexed from 1)
K94 A95 G96 M107 E140 I180 R183 E186 M222 N226 M229 F272 Y273 P277 F280
Annotation score3
Enzymatic activity
Enzyme Commision number 3.5.4.27: methenyltetrahydromethanopterin cyclohydrolase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0018759 methenyltetrahydromethanopterin cyclohydrolase activity
Biological Process
GO:0006730 one-carbon metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:4gvq, PDBe:4gvq, PDBj:4gvq
PDBsum4gvq
PubMed23013430
UniProtO28344|MCH_ARCFU Methenyltetrahydromethanopterin cyclohydrolase (Gene Name=mch)

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