Structure of PDB 3bp1 Chain D Binding Site BS03

Receptor Information
>3bp1 Chain D (length=256) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YANQYDPSLLQPVPRSLNRNDLHLSATLPFQGCDIWTLYELSWLNQKGLP
QVAIGEVSIPATSANLIESKSFKLYLNSYNQTRFASWDEVQTRLVHDLSA
CAGETVTVNVKSLNEYTAEPIVTMQGECIDDQDIEIANYEFDDALLQGAA
QGEEVSEVLHSHLLKSNQPDWGSVEIAYHGAKMNREALLRYLVSFREHNE
FHEQCVERIFTDIMRYCQPQSLTVYARYTRRGGLDINPFRSSHQSAPNHN
QRMARQ
Ligand information
Ligand IDGUN
InChIInChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
InChIKeyUYTPUPDQBNUYGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2[nH]cnc2C(=O)N1
ACDLabs 10.04O=C1c2ncnc2N=C(N1)N
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)C(=O)NC(=N2)N
FormulaC5 H5 N5 O
NameGUANINE
ChEMBLCHEMBL219568
DrugBankDB02377
ZINCZINC000000895129
PDB chain3bp1 Chain D Residue 290 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bp1 High-resolution structure of the nitrile reductase QueF combined with molecular simulations provide insight into enzyme mechanism.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		W62 E94 S95 F232 H233 E234
Binding residue
(residue number reindexed from 1)		W36 E68 S69 F201 H202 E203
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D201 H233 E234
Catalytic site (residue number reindexed from 1) D170 H202 E203
Enzyme Commision number 1.7.1.13: preQ1 synthase.
Gene Ontology
Molecular Function
GO:0003674 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
Biological Process
GO:0006400 tRNA modification
GO:0008150 biological_process
GO:0008616 queuosine biosynthetic process
Cellular Component
GO:0005575 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:3bp1, PDBe:3bp1, PDBj:3bp1
PDBsum3bp1
PubMed20875425
UniProtQ9KTK0|QUEF_VIBCH NADPH-dependent 7-cyano-7-deazaguanine reductase (Gene Name=queF)

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