Structure of PDB 4k6r Chain A Binding Site BS02

Receptor Information
>4k6r Chain A (length=469) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVV
LGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYA
GNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILR
TQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQ
QELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRV
VAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVG
PDTTLTDVAVGDGASVVRTHGSSSSIGDGAAVGPFTYLRPGTALGADGKL
GAFVEVKNSTIGTGTKVPHLTYVGDADIGEYSNIGASSVFVNYDGTSKRR
TTVGSHVRTGSDTMFVAPVTIGDGAYTGAGTVVREDVPPGALAVSAGPQR
NIENWVQRKRPGSPAAQAS
Ligand information
Ligand IDGN1
InChIInChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
InChIKeyFZLJPEPAYPUMMR-FMDGEEDCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(O)=O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O
FormulaC8 H16 N O9 P
Name2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose;
2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE;
N-ACETYL-D-GLUCOSAMINE-1-PHOSPHATE;
N-acetyl-1-O-phosphono-alpha-D-glucosamine;
2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucose;
2-acetamido-2-deoxy-1-O-phosphono-D-glucose;
2-acetamido-2-deoxy-1-O-phosphono-glucose
ChEMBLCHEMBL1233078
DrugBank
ZINCZINC000004096361
PDB chain4k6r Chain A Residue 504 [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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PDB4k6r GlmU (N-acetylglucosamine-1-phosphate uridyltransferase) bound to three magnesium ions and ATP at the active site.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		T89 Y150 G151 E166 N181 Y209 T211 N239
Binding residue
(residue number reindexed from 1)		T84 Y145 G146 E161 N176 Y204 T206 N234
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R19
Catalytic site (residue number reindexed from 1) R14
Enzyme Commision number 2.3.1.157: glucosamine-1-phosphate N-acetyltransferase.
2.7.7.23: UDP-N-acetylglucosamine diphosphorylase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003977 UDP-N-acetylglucosamine diphosphorylase activity
GO:0005515 protein binding
GO:0016746 acyltransferase activity
GO:0016779 nucleotidyltransferase activity
GO:0019134 glucosamine-1-phosphate N-acetyltransferase activity
GO:0046872 metal ion binding
GO:0070569 uridylyltransferase activity
Biological Process
GO:0000902 cell morphogenesis
GO:0006048 UDP-N-acetylglucosamine biosynthetic process
GO:0008360 regulation of cell shape
GO:0009245 lipid A biosynthetic process
GO:0009252 peptidoglycan biosynthetic process
GO:0035635 entry of bacterium into host cell
GO:0044650 adhesion of symbiont to host cell
GO:0071555 cell wall organization
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:4k6r, PDBe:4k6r, PDBj:4k6r
PDBsum4k6r
PubMed24915076
UniProtP9WMN3|GLMU_MYCTU Bifunctional protein GlmU (Gene Name=glmU)

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