Structure of PDB 4gi7 Chain A Binding Site BS01

Receptor Information
>4gi7 Chain A (length=309) Species: 507522 (Klebsiella pneumoniae 342) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LMTPYLQFNRHQWAALRDSVPMTLTEDEITRLKGINEDLSLEEVAEIYLP
LSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARV
LQALLSRWPEHRHVELITTDGFLHPNSVLKERGLMKKKGFPQSYDMHRLV
KFVSDLKSGVPQATAPVYSHLIYDVIPDGDKTVAQPDILILEGLNVLQSG
MDYPHDPHHVFVSDFVDFSIYVDAPEELLKSWYINRFLKFREGAFTDPDS
YFHNYAKLSKEEAVDIATSLWNEINLMNLKENILPTRERASLIMTKSANH
SVNQVRLRK
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4gi7 Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gi7 Crystal structures of Klebsiella pneumoniae pantothenate kinase in complex with N-substituted pantothenamides.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		N1043 D1045 A1098 G1100 K1101 S1102 T1103 R1243 H1307
Binding residue
(residue number reindexed from 1)		N36 D38 A91 G93 K94 S95 T96 R236 H300
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.33: pantothenate kinase.
Gene Ontology
Molecular Function
GO:0004594 pantothenate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0016310 phosphorylation
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:4gi7, PDBe:4gi7, PDBj:4gi7
PDBsum4gi7
PubMed23553820
UniProtB5XYG3|COAA_KLEP3 Pantothenate kinase (Gene Name=coaA)

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