Structure of PDB 1e60 Chain A Binding Site BS01

Receptor Information
>1e60 Chain A (length=778) 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
FGLSYHYSGGGTPSTSGPALAGITDGGAATKGPEWLAASGASVIPVARVV
DMLENPGAEFDFNGTRSKFPDVKMAYWVGGNPFVHHQDRNRMVKAWEKLE
TFVVHDFQWTPTARHADIVLPATTSYERNDIETIGDYSNTGILAMKKIVE
PLYEARSDYDIFAAVAERLGKGAEFTEGKDEMGWIKSFYDDAAKQGKAAG
VEMPAFDAFWAEGIVEFPVTDGADFVRYASFREDPLLNPLGTPTGLIEIY
SKNIEKMGYDDCPAHPTWMEPLERLDGPGAKYPLHIAASHPFNRLHSQLN
GTVLREGYAVQGHEPCLMHPDDAAARGIADGDVVRVHNDRGQILTGVKVT
DAVMKGVIQIYEGGWYDPSDVTEPGTLDKYGDVNVLSADIGTSKLAQGNC
GQTVLAEVEKYTGPAVTLTGFVAPKAAE
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 chain1e60 Chain A Residue 801 [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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PDB1e60 Reversible Dissociation of Thiolate Ligands from Molybdenum in an Enzyme of the Dimethyl Sulfoxide Reductase Family
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y114 G115 W116 K117 S118 C125 Y146 S147 R326 G432 G433 N434 H438 H458 D459 F460 A475 D511 A641 H643 H649 S650 Q651 E715 N737 G754
Binding residue
(residue number reindexed from 1)		Y111 G112 W113 K114 S115 C122 Y143 S144 R323 G429 G430 N431 H435 H455 D456 F457 A472 D508 A638 H640 H646 S647 Q648 E712 N734 G751
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:1e60, PDBe:1e60, PDBj:1e60
PDBsum1e60
PubMed10985771
UniProtQ52675|DSTOR_RHOCA Dimethyl sulfoxide/trimethylamine N-oxide reductase (Gene Name=dorA)

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