Structure of PDB 4yt5 Chain A Binding Site BS01

Receptor Information
>4yt5 Chain A (length=344) Species: 243232 (Methanocaldococcus jannaschii DSM 2661) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNMKVSVYGAGNQNLYINKLNLPEKFGGEPPYGGSRMAIEFAEAGHDVVL
AEPNKNIMSDDLWKKVEDAGVKVVSDDVEAAKHGEIHVLFTPFGKATFRI
AKTIIEHVPENAVICNTCTVSPVVLYYSLEPILRTKRKDVGISSMHPAAV
PGTPQHGHYVIGGKTTDGKELATEEQIKKAVELAKSAGKEAYVVPADVSS
VVADMGSLVTAVALSGVLDYYTVGRKIINAPKKMIEQQVIMTLQTMASLV
ETSGIEGMVKALNPELLIRSASSMKLLDRQKDLDAALEILQNLDETLKAE
VEKAEIKPTTLVAAQSLVKEIKTLIGGAAAEGAIKRSARKLFEH
Ligand information
Ligand IDH4M
InChIInChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18+,19?,20+,22+,24-,25+,26+,30-/m0/s1
InChIKeyGBMIGEWJAPFSQI-UQXKJNEMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1NC2=C(N3CN([C@H](C)[C@@H]13)c4ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]5O[C@H](CO[P](O)(=O)OC(CCC(O)=O)C(O)=O)[C@@H](O)[C@H]5O)cc4)C(=O)NC(=N2)N
ACDLabs 12.01N1=C(N)NC(C2=C1NC(C3N2CN(C3C)c4ccc(cc4)CC(C(O)C(O)COC5OC(COP(=O)(O)OC(CCC(=O)O)C(=O)O)C(O)C5O)O)C)=O
CACTVS 3.385C[CH]1NC2=C(N3CN([CH](C)[CH]13)c4ccc(C[CH](O)[CH](O)[CH](O)CO[CH]5O[CH](CO[P](O)(=O)OC(CCC(O)=O)C(O)=O)[CH](O)[CH]5O)cc4)C(=O)NC(=N2)N
OpenEye OEToolkits 1.7.6CC1C2C(N(CN2C3=C(N1)N=C(NC3=O)N)c4ccc(cc4)CC(C(C(COC5C(C(C(O5)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O)C
OpenEye OEToolkits 1.7.6C[C@H]1[C@@H]2[C@H](N(CN2C3=C(N1)N=C(NC3=O)N)c4ccc(cc4)C[C@@H]([C@@H](C(CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O)C
FormulaC31 H45 N6 O16 P
Name5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN
ChEMBL
DrugBank
ZINC
PDB chain4yt5 Chain A Residue 402 [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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PDB4yt5 Towards a functional identification of catalytically inactive [Fe]-hydrogenase paralogs.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		P101 F102 R108 C127 A157 V159 A212 D213 M214
Binding residue
(residue number reindexed from 1)		P92 F93 R99 C118 A148 V150 A203 D204 M205
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4yt5, PDBe:4yt5, PDBj:4yt5
PDBsum4yt5
PubMed26094576
UniProtQ58734|HMDY_METJA H(2)-forming methylenetetrahydromethanopterin dehydrogenase-related protein MJ1338 (Gene Name=MJ1338)

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