Structure of PDB 4i14 Chain A Binding Site BS01

Receptor Information
>4i14 Chain A (length=325) Species: 419947 (Mycobacterium tuberculosis H37Ra) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTRLDSVERAVADIAAGKAVIVIDDEDRENEGDLIFAAEKATPEMVAFMV
RYTSGYLCVPLDGAICDRLGLLPMYAYTVTVDARNGIGTGISASDRATTM
RLLADPTSVADDFTRPGHVVPLRAKDGGVLRRPGHTEAAVDLARMAGLQP
AGAICEIVSQKDEGSMAHTDELRVFADEHGLALITIADLIEWRRKHEKHI
ERVAEARIPTRHGEFRAIGYTSIYEDVEHVALVRGEIAGDGDDVLVRVHS
ECLTGDVFGSRRCDCGPQLDAALAMVAREGRGVVLYMRYGIGAQILVDLG
VRSMRLLTNNPDGYGLHIIERVPLP
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain4i14 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i14 The crystal structure reveals the molecular mechanism of bifunctional 3,4-dihydroxy-2-butanone 4-phosphate synthase/GTP cyclohydrolase II (Rv1415) from Mycobacterium tuberculosis
Resolution3.0 Å
Binding residue
(original residue number in PDB)		C264 C275 C277
Binding residue
(residue number reindexed from 1)		C252 C263 C265
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E29 D33 C58 Y86 D91 H127 H144 E165
Catalytic site (residue number reindexed from 1) E29 D33 C58 Y77 D82 H118 H135 E156
Enzyme Commision number 3.5.4.25: GTP cyclohydrolase II.
4.1.99.12: 3,4-dihydroxy-2-butanone-4-phosphate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0003935 GTP cyclohydrolase II activity
GO:0005525 GTP binding
GO:0008270 zinc ion binding
GO:0008686 3,4-dihydroxy-2-butanone-4-phosphate synthase activity
GO:0016787 hydrolase activity
GO:0016829 lyase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0009231 riboflavin biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4i14, PDBe:4i14, PDBj:4i14
PDBsum4i14
PubMed23999287
UniProtA5U2B7|RIBBA_MYCTA Riboflavin biosynthesis protein RibBA (Gene Name=ribBA)

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