Structure of PDB 4f8b Chain C Binding Site BS01

Receptor Information
>4f8b Chain C (length=145) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYLFEYAPDVLESFPNKHVNRDYFVKFNCPEFTSLCPKTGQPDFATIYIS
YIPDEKMVESKSLKLYLFSFRNHGDFHEDCMNIIMNDLIELMDPRYIEVW
GKFTPRGGISIDPYTNYGKPGTKYEKMAEYRMMNHDLYPETIDNR
Ligand information
Ligand IDGD1
InChIInChI=1S/C7H7N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h1-2,8H,(H4,9,10,11,12,13)/b8-1-
InChIKeyBETPBINTBSWYLZ-QPIMQUGISA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1c2c(cnc2N=C(N)N1)C=[N@H]
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)N=C(NC2=O)N)C=N
CACTVS 3.370NC1=Nc2[nH]cc(C=N)c2C(=O)N1
OpenEye OEToolkits 1.7.6[H]/N=C\c1c[nH]c2c1C(=O)NC(=N2)N
FormulaC7 H7 N5 O
Name2-amino-5-[(Z)-iminomethyl]-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one;
7-cyano-7-deazaguanine, bound form
ChEMBL
DrugBank
ZINC
PDB chain4f8b Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4f8b Structural basis of biological nitrile reduction.
Resolution2.502 Å
Binding residue
(original residue number in PDB)		C55 F95 H96 E97 I130
Binding residue
(residue number reindexed from 1)		C36 F76 H77 E78 I111
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C55 T58 D62 H96 E97
Catalytic site (residue number reindexed from 1) C36 T39 D43 H77 E78
Enzyme Commision number 1.7.1.13: preQ1 synthase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0033739 preQ1 synthase activity
GO:0046857 oxidoreductase activity, acting on other nitrogenous compounds as donors, with NAD or NADP as acceptor
GO:0046872 metal ion binding
Biological Process
GO:0006400 tRNA modification
GO:0008616 queuosine biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4f8b, PDBe:4f8b, PDBj:4f8b
PDBsum4f8b
PubMed22787148
UniProtO31678|QUEF_BACSU NADPH-dependent 7-cyano-7-deazaguanine reductase (Gene Name=queF)

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