Structure of PDB 1siw Chain A Binding Site BS01

Receptor Information
>1siw Chain A (length=1240) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKFLDRFRYFKQKGETFADGHGQLLNTNRDWEDGYRQRWQHDKIVRSTHG
VGSCSWKIYVKNGLVTWETQQTDYPRTRPDLPNHEPRGCPRGASYSWYLY
SANRLKYPMMRKRLMKMWREAKALHSDPVEAWASIIEDADKAKSFKQARG
RGGFVRSSWQEVNELIAASNVYTIKNYGPDRVAGFSPIPAMSMVSYASGA
RYLSLIGGTCLSFYDWYCDLPPASPQTWGEQTDVPESADWYNSSYIIAWG
SNVPQTRTPDAHFFTEVRYKGTKTVAVTPDYAEIAKLCDLWLAPKQGTDA
AMALAMGHVMLREFHLDNPSQYFTDYVRRYTDMPMLVMLEERDGYYAAGR
MLRAADLVDALGQENNPEWKTVAFNTNGEMVAPNGSIGFRWGEKGKWNLE
QRDGKTGEETELQLSLLGSQDEIAEVGFPYFGGDGTEHFNKVELENVLLH
KLPVKRLQLADGSTALVTTVYDLTLANYGLERGLNDVNCATSYDDVKAYT
PAWAEQITGVSRSQIIRIAREFADNADKTHGRSMIIVGAGLNHWYHLDMN
YRGLINMLIFCGCVGQSGGGWAHYVGQEKLRPQTGWQPLAFALDWQRPAR
HMNSTSYFYNHSSQWRYETVTAEELLSPMADKSRYTGHLIDFNVRAERMG
WLPSAPQLGTNPLTIAGEAEKAGMNPVDYTVKSLKEGSIRFAAEQPENGK
NHPRNLFIWRSNLLGSSGKGHEFMLKYLLGTEHGIQGKDLGQQGGVKPEE
VDWQDNGLEGKLDLVVTLDFRLSSTCLYSDIILPTATWYEKDDMNTSDMH
PFIHPLSAAVDPAWEAKSDWEIYKAIAKKFSEVCVGHLGKETDIVTLPIQ
HDSAAELAQPLDVKDWKKGECDLIPGKTAPHIMVVERDYPATYERFTSIG
PLMEKIGNGGKGIAWNTQSEMDLLRKLNYTKAEGPAKGQPMLNTAIDAAE
MILTLAPETNGQVAVKAWAALSEFTGRDHTHLALNKEDEKIRFRDIQAQP
RKIISSPTWSGLEDEHVSYNAGYTNVHELIPWRTLSGRQQLYQDHQWMRD
FGESLLVYRPPIDTRSVKEVIGQKSNGNQEKALNFLTPHQKWGIHSTYSD
NLLMLTLGRGGPVVWLSEADAKDLGIADNDWIEVFNSNGALTARAVVSQR
VPAGMTMMYHAQERIVNLPGSEITQQRGGIHNSVTRITPKPTHMIGGYAH
LAYGFNYYGTVGSNRDEFVVVRKMKNIDWLDGEGNDQVQE
Ligand information
Ligand IDGDP
InChIInChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain1siw Chain A Residue 1247 [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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PDB1siw The catalytic subunit of Escherichia coli nitrate reductase A contains a novel [4Fe-4S] cluster with a high-spin ground state
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y220 R713 S714 N715 S719 S720 L771 D772 F773 R774 T788 W791 K794 D822 H1098 S1099 T1100
Binding residue
(residue number reindexed from 1)		Y217 R710 S711 N712 S716 S717 L768 D769 F770 R771 T785 W788 K791 D819 H1095 S1096 T1097
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R94 P190 W219 Y220 P224 Q580
Catalytic site (residue number reindexed from 1) R91 P187 W216 Y217 P221 Q577
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

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1siw, PDBe:1siw, PDBj:1siw
PDBsum1siw
PubMed15122898
UniProtP09152|NARG_ECOLI Respiratory nitrate reductase 1 alpha chain (Gene Name=narG)

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