Structure of PDB 1wam Chain A Binding Site BS01

Receptor Information
>1wam Chain A (length=377) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKKILIVGAGFSGAVIGRQLAEKGHQVHIIDQRDHIGGNSYDARDSETNV
MVHVYGPHIFHTDNETVWNYVNKHAEMMPYVNRVKATVNGQVFSLPINLH
TINQFFSKTCSPDEARALIAEKGDDPQTFEEEALRFIGKELYEAFFKGYT
IKQWGMQPSELPASILKRLPVRFNYDDNYFNHKFQGMPKCGYTQMIKSIL
NHENIKVDLQREFIVEERTHYDHVFYSGPLDAFYGYQYGRLGYRTLDFKK
FTYQGQYQGCAVMNYCSVDVPYTRITEHKYFSPWEQHDGSVCYKEYSRAC
EENDIPYYPIRQMGEMALLEKYLSLAENETNITFVGRLGTYRYLDMDVTI
AEALKTAEVYLNSLTENQPMPVFTVSV
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain1wam Chain A Residue 1384 [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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PDB1wam Crystal Structures of Mycobacteria Tuberculosis and Klebsiella Pneumoniae Udp-Galactopyranose Mutase in the Oxidised State and Klebsiella Pneumoniae Udp-Galactopyranose Mutase in the (Active) Reduced State.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		V9 G10 G12 F13 S14 D33 Q34 R35 G40 N41 P59 H60 I61 F219 G234 Y313 Y314 R343 Y349 L350 D351 M352 T355
Binding residue
(residue number reindexed from 1)		V7 G8 G10 F11 S12 D31 Q32 R33 G38 N39 P57 H58 I59 F213 G228 Y307 Y308 R337 Y343 L344 D345 M346 T349
Annotation score1
Enzymatic activity
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.
Gene Ontology
Molecular Function
GO:0008767 UDP-galactopyranose mutase activity

View graph for
Molecular Function
External links
PDB RCSB:1wam, PDBe:1wam, PDBj:1wam
PDBsum1wam
PubMed15843027
UniProtQ48485|GLF1_KLEPN UDP-galactopyranose mutase (Gene Name=rfbD)

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