Structure of PDB 1e61 Chain C Binding Site BS02

Receptor Information
>1e61 Chain C (length=767) Species: 1061 (Rhodobacter capsulatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LANGTVMSGSHWGVFTATVENGRATAFTPWEKDPHPSPMLAGVLDSIYSP
TRIKYPMVRREFLEKGVNADRSTRGNGDFVRVSWDQALDLVAAEVKRVEE
TYGPEGVFGGSYGWKSPGRLHNCTTLLRRMLTLAGGYVNGAGDYSTGAAQ
VIMPHVVGTLEVYEQQTAWPVLAENTEVMVFWAADPIKTSQIGWVIPEHG
AYPGLEALKAKGTKVIVIDPVRTKTVEFFGAEHITPKPQTDVAIMLGMAH
TLVAEDLYDKDFIANYTSGFDKFLPYLDGETDSTPKTAEWAEGISGVPAE
TIKELARLFESKRTMLAAGWSMQRMHHGEQAHWMLVTLASMLGQIGLPGG
GFGLSYHYSGGGTPSTSGPALAGITDGGGASVIPVARVVDMLENPGAEFD
FNGTRSKFPDVKMAYWVGGNPFVHHQDRNRMVKAWEKLETFVVHDFQWTP
TARHADIVLPATTSYERNDIETIGDYSNTGILAMKKIVEPLYEARSDYDI
FAAVAERLGKGAEFTEGKDEMGWIKSFYDDAAKQGKAAGVEMPAFDAFWA
EGIVEFPVTDGADFVRYASFREDPLLNPLGTPTGLIEIYSKNIEKMGYDD
CPAHPTWMEPLERLDGPGAKYPLHIAASHPFNRLHSQLNGTVLREGYAVQ
GHEPCLMHPDDAAARGIADGDVVRVHNDRGQILTGVKVTDAVMKGVIQIY
EGGWYDPSDVTEPGTLDKYGDVNVLSADIGTSKLAQGNCGQTVLAEVEKY
TGPAVTLTGFVAPKAAE
Ligand information
Ligand IDPGD
InChIInChI=1S/C20H24N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-6,9-10,17-18,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H3,21,25,26,28,33)/t4-,5-,6+,9-,10-,17-,18-/m1/s1
InChIKeySOFMTHSWCZNJTQ-ILXWUORBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=NC(=NC(=O)C6=N5)N)S)S)O)O)N=C(NC2=O)N
ACDLabs 10.04O=C6N=C(N=C1C6=NC2C(S)=C(S)C(OC2N1)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c4N=C(N)NC3=O)C(O)C5O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]5NC6=NC(=NC(=O)C6=N[C@H]5C(=C4S)S)N)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=NC(=NC(=O)C6=N5)N)S)S)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]5NC6=NC(=NC(=O)C6=N[CH]5C(=C4S)S)N)[CH](O)[CH]3O
FormulaC20 H24 N10 O13 P2 S2
Name2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000195756841
PDB chain1e61 Chain C Residue 802 [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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PDB1e61 Reversible Dissociation of Thiolate Ligands from Molybdenum in an Enzyme of the Dimethyl Sulfoxide Reductase Family
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W116 S147 A185 K190 T191 I194 I220 D221 P222 P240 D243 G321 W322 S323 R326 M327 H359 S642 H643 P644 L648 H649 Q755
Binding residue
(residue number reindexed from 1)		W114 S145 A183 K188 T189 I192 I218 D219 P220 P238 D241 G319 W320 S321 R324 M325 H357 S628 H629 P630 L634 H635 Q741
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) M41 W116 S147 T148 V153 I154 W322 S357 Y358 H359 Y360
Catalytic site (residue number reindexed from 1) M39 W114 S145 T146 V151 I152 W320 S355 Y356 H357 Y358
Enzyme Commision number 1.7.2.3: trimethylamine-N-oxide reductase.
1.8.5.3: respiratory dimethylsulfoxide reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0043546 molybdopterin cofactor binding

View graph for
Molecular Function
External links
PDB RCSB:1e61, PDBe:1e61, PDBj:1e61
PDBsum1e61
PubMed10985771
UniProtQ52675|DSTOR_RHOCA Dimethyl sulfoxide/trimethylamine N-oxide reductase (Gene Name=dorA)

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