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Receptor Information

>3inr Chain B (length=378) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KSKKILIVGAGFSGAVIGRQLAEKGHQVHIIDQRDHIGGNSYDARDSETN
VMVHVYGPHIFHTDNETVWNYINKHAEMMPYVNRVKATVNGQVFSLPINL
HTINQFFSKTCSPDEARALIAEKGDSTTFEEQALRFIGKELYEAFFKGYT
IKQWGMQPSELPASILKRLPVRFNYDDNYFNHKFQGMPKCGYTQMIKSIL
NHENIKVDLQREFIVDERTHYDHVFYSGPLDAFYGYQYGRLGYRTLDFKK
FIYQGDYQGCAVMNYCSVDVPYTRITEHKYFSPWEQHDGSVCYKEYSRAC
EENDIPYYPIRQMGEMALLEKYLSLAENETNITFVGRLGTYRYLDMDVTI
AEALKTAEVYLNSLTDNQPMPVFTVSVG

Ligand ID

GDU

InChI

InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1

InChIKey

HSCJRCZFDFQWRP-ABVWGUQPSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
CACTVS 3.341	OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341	OC[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1O
ACDLabs 10.04	O=P(OC1OC(C(O)C(O)C1O)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
OpenEye OEToolkits 1.5.0	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O

Formula

C15 H24 N2 O17 P2

Name

GALACTOSE-URIDINE-5'-DIPHOSPHATE;
UDP-D-GALACTOPYRANOSE

PDB chain

3inr Chain B Residue 392 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3inr X-ray crystallography reveals a reduced substrate complex of UDP-galactopyranose mutase poised for covalent catalysis by flavin .
Resolution	2.3 Å
Binding residue (original residue number in PDB)	F151 F152 Y155 T156 W160 R174 L175 Y185 Y314 Y349 D351
Binding residue (residue number reindexed from 1)	F145 F146 Y149 T150 W154 R168 L169 Y179 Y308 Y343 D345
Annotation score	4

Catalytic site (original residue number in PDB)	R174 R178 R250 R280 E301 Y349 D351
Catalytic site (residue number reindexed from 1)	R168 R172 R244 R274 E295 Y343 D345
Enzyme Commision number	5.4.99.9: UDP-galactopyranose mutase.

	Molecular Function
GO:0008767	UDP-galactopyranose mutase activity

PDB	RCSB:3inr, PDBe:3inr, PDBj:3inr
PDBsum	3inr
PubMed	19719175
UniProt	Q48485\|GLF1_KLEPN UDP-galactopyranose mutase (Gene Name=rfbD)

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Structure of PDB 3inr Chain B Binding Site BS02