Structure of PDB 1h5n Chain A Binding Site BS02

Receptor Information
>1h5n Chain A (length=765) Species: 1061 (Rhodobacter capsulatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANGTVMSGSHWGVFTATVENGRATAFTPWEKDPHPSPMLAGVLDSIYSPT
RIKYPMVRREFLEKGVNADRSTRGNGDFVRVSWDQALDLVAAEVKRVEET
YGPEGVFGGSYGWKSPGRLHNCTTLLRRMLTLAGGYVNGAGDYSTGAAQV
IMPHVVGTLEVYEQQTAWPVLAENTEVMVFWAADPIKTSQIGWVIPEHGA
YPGLEALKAKGTKVIVIDPVRTKTVEFFGAEHITPKPQTDVAIMLGMAHT
LVAEDLYDKDFIANYTSGFDKFLPYLDGETDSTPKTAEWAEGISGVPAET
IKELARLFESKRTMLAAGWSMQRMHHGEQAHWMLVTLASMLGQIGLPGGG
FGLSYHYSGGGTPSTSGPALAGITDGGASVIPVARVVDMLENPGAEFDFN
GTRSKFPDVKMAYWVGGNPFVHHQDRNRMVKAWEKLETFVVHDFQWTPTA
RHADIVLPATTSYERNDIETIGDYSNTGILAMKKIVEPLYEARSDYDIFA
AVAERLGKGAEFTEGKDEMGWIKSFYDDAAKQGKAAGVQMPAFDAFWAEG
IVEFPVTDGADFVRYASFREDPLLNPLGTPTGLIEIYSKNIEKMGYDDCP
AHPTWMEPLERLDGPGAKYPLHIAASHPFNRLHSQLNGTVLREGYAVQGH
EPCLMHPDDAAARGIADGDVVRVHNDRGQILTGVKVTDAVMKGVIQIYEG
GWYDPSDVTEPGTLDKYGDVNVLSADIGTSKLAQGNCGQTVLAEVEKYTG
PAVTLTGFVAPKAAE
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 chain1h5n Chain A Residue 1783 [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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PDB1h5n Reactions of Dimethyl Sulphoxide Reductase in the Presence of Dimethylsulphide and the Structure of the Dimethylsulphide-Modified Enzyme
Resolution2.0 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)		W113 S144 A182 K187 T188 I191 I217 D218 P219 P237 D240 G318 W319 S320 R323 M324 H356 S626 H627 P628 L632 H633 Q739
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) M41 Y114 W116 D145 S147 T148 V153 I154 W322 S357 Y358 H359 Y360
Catalytic site (residue number reindexed from 1) M38 Y111 W113 D142 S144 T145 V150 I151 W319 S354 Y355 H356 Y357
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:1h5n, PDBe:1h5n, PDBj:1h5n
PDBsum1h5n
PubMed11502174
UniProtQ52675|DSTOR_RHOCA Dimethyl sulfoxide/trimethylamine N-oxide reductase (Gene Name=dorA)

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