Structure of PDB 1r27 Chain C Binding Site BS04

Receptor Information
>1r27 Chain C (length=1218) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDWEDGYRQRWQHDKIVRSTHGVNCTGSCSWKIYVKNGLVTWETQQTDYP
RTRPDLPNHEPRGCPRGASYSWYLYSANRLKYPMMRKRLMKMWREAKALH
SDPVEAWASIIEDADKAKSFKQARGRGGFVRSSWQEVNELIAASNVYTIK
NYGPDRVAGFSPIPAMSMVSYASGARYLSLIGGTCLSFYDWYCDLPPASP
QTWGEQTDVPESADWYNSSYIIAWGSNVPQTRTPDAHFFTEVRYKGTKTV
AVTPDYAEIAKLCDLWLAPKQGTDAAMALAMGHVMLREFHLDNPSQYFTD
YVRRYTDMPMLVMLEERDGYYAAGRMLRAADLVDALGQENNPEWKTVAFN
TNGEMVAPNGSIGFRWGEKGKWNLEQRDGKTGEETELQLSLLGSQDEIAE
VGFPYFGGDGTEHFNKVELENVLLHKLPVKRLQLADGSTALVTTVYDLTL
ANYGLERGLNDVNCATSYDDVKAYTPAWAEQITGVSRSQIIRIAREFADN
ADKTHGRSMIIVGAGLNHWYHLDMNYRGLINMLIFCGCVGQSGGGWAHYV
GQEKLRPQTGWQPLAFALDWQRPARHMNSTSYFYNHSSQWRYETVTAEEL
LSPMADKSRYTGHLIDFNVRAERMGWLPSAPQLGTNPLTIAGEAEKAGMN
PVDYTVKSLKEGSIRFAAEQPENGKNHPRNLFIWRSNLLGSSGKGHEFML
KYLLGTEHGIQGKDLGQQGGVKPEEVDWQDNGLEGKLDLVVTLDFRLSST
CLYSDIILPTATWYEKDDMNTSDMHPFIHPLSAAVDPAWEAKSDWEIYKA
IAKKFSEVCVGHLGKETDIVTLPIQHDSAAELAQPLDVKDWKKGECDLIP
GKTAPHIMVVERDYPATYERFTSIGPLMEKIGNGGKGIAWNTQSEMDLLR
KLNYTKAEGPAKGQPMLNTAIDAAEMILTLAPETNGQVAVKAWAALSEFT
GRDHTHLALNKEDEKIRFRDIQAQPRKIISSPTWSGLEDEHVSYNAGYTN
VHELIPWRTLSGRQQLYQDHQWMRDFGESLLVYRPPIDTRSVKEVIGQKS
NGNQEKALNFLTPHQKWGIHSTYSDNLLMLTLGRGGPVVWLSEADAKDLG
IADNDWIEVFNSNGALTARAVVSQRVPAGMTMMYHAQERIVNLPGSEITQ
QRGGIHNSVTRITPKPTHMIGGYAHLAYGFNYYGTVGSNRDEFVVVRKMK
NIDWLDGEGNDQVQESVK
Ligand information
Ligand IDMGD
InChIInChI=1S/C20H26N10O13P2S2/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/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33)/t4-,5-,6+,9-,10-,17-,18-/m1/s1
InChIKeyVQAGYJCYOLHZDH-ILXWUORBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6C(=O)NC(=Nc56)N)C(=C3S)S)C(=O)N1
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)S)S)O)O)N=C(NC2=O)N
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=C(N5)C(=O)NC(=N6)N)S)S)O)O)N=C(NC2=O)N
ACDLabs 10.04O=C1C=2NC3C(S)=C(S)C(OC3NC=2N=C(N)N1)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c5N=C(N)NC4=O)C(O)C6O
CACTVS 3.341NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)C(=C3S)S)C(=O)N1
FormulaC20 H26 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;
MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000195757106
PDB chain1r27 Chain C Residue 7802 [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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PDB1r27 Architecture of NarGH reveals a structural classification of Mo-bisMGD enzymes
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N52 R94 D222 G253 N255 Q258 T259 T281 P282 D283 Q299 D302 G541 A542 G543 L544 W547 V578 G579 P1091 H1092 Q1093 I1097 H1098 R1218
Binding residue
(residue number reindexed from 1)		N24 R66 D194 G225 N227 Q230 T231 T253 P254 D255 Q271 D274 G513 A514 G515 L516 W519 V550 G551 P1063 H1064 Q1065 I1069 H1070 R1190
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R94 P190 W219 Y220 P224 Q580
Catalytic site (residue number reindexed from 1) R66 P162 W191 Y192 P196 Q552
Enzyme Commision number 1.7.5.1: nitrate reductase (quinone).
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008940 nitrate reductase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0043546 molybdopterin cofactor binding
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:0160182 nitrate reductase (quinone) activity
Biological Process
GO:0009061 anaerobic respiration
GO:0019645 anaerobic electron transport chain
GO:0042126 nitrate metabolic process
GO:0042128 nitrate assimilation
GO:0045333 cellular respiration
Cellular Component
GO:0005886 plasma membrane
GO:0009325 nitrate reductase complex
GO:0016020 membrane
GO:0044799 NarGHI complex
GO:1990204 oxidoreductase complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1r27, PDBe:1r27, PDBj:1r27
PDBsum1r27
PubMed14725769
UniProtP09152|NARG_ECOLI Respiratory nitrate reductase 1 alpha chain (Gene Name=narG)

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