Structure of PDB 6kby Chain A Binding Site BS01

Receptor Information
>6kby Chain A (length=362) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHANIDESKIKDTVDDLIQPLMQKNNIPGMSVAVTVNGKNYIYNYGLAAK
QPQQPVTENTLFEVGSLSKTFAATLASYAQVSGKLSLDQSVSHYVPELRG
SSFDHVSVLNVGTHTSGLQLFMPEDIKNTTQLMAYLKAWKPADAAGTHRV
YSNIGTGLLGMIAAKSLGVSYEDAIEKTLLPQLGMHHSYLKVPADQMENY
AWGYNKKDEPVHVNMEILGNEAYGIKTTSSDLLRYVQANMGQLKLAKMQQ
ALTATHTGYFKSGEITQDLMWEQLPYPVSLPNLLTGNDMAMTKSVATPIV
PPLPPQENVWINKTGSTNGFGAYIAFVPAKKMGIVMLANKNYSIDQRVTV
AYKILSSLEGNK
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain6kby Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kby Structural Insights into Catalytic Relevances of Substrate Poses in ACC-1.
Resolution1.097 Å
Binding residue
(original residue number in PDB)		S64 F119 Y149 N151 Y221 G316 S317 T318
Binding residue
(residue number reindexed from 1)		S66 F121 Y151 N153 Y223 G315 S316 T317
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y149 E273 K314 S317
Catalytic site (residue number reindexed from 1) S66 K69 Y151 E272 K313 S316
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6kby, PDBe:6kby, PDBj:6kby
PDBsum6kby
PubMed31451494
UniProtQ9XB24

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