Structure of PDB 7tzp Chain E Binding Site BS01

Receptor Information
>7tzp Chain E (length=244) Species: 484021 (Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLASKTAIVTGAARGIGFGIAQVLAREGARVIIADRDAHGEAAAASLRE
SGAQALFISCNIAEKTQVEALFSQAEEAFGPVDILVNNAGINRDAMLHKL
TEADWDTVIDVNLKGTFLCMQQAAIRMRERGAGRIINIASASWLGNVGQT
NYSASKAGVVGMTKTACRELAKKGVTVNAICPGFIDTDMTRGVPENVWQI
MVSKIPAGYAGEAKDVGECVAFLASDGARYINGEVINVGGGMVL
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain7tzp Chain E Residue 305 [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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PDB7tzp A Structural Systems Biology Approach to High-Risk CG23 Klebsiella pneumoniae.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G12 G16 I17 D36 R37 C60 I62 N88 A89 G90 I91 V111 S140 Y152 K156 I185 T187 T190
Binding residue
(residue number reindexed from 1)		G12 G16 I17 D36 R37 C60 I62 N88 A89 G90 I91 V111 S140 Y152 K156 I185 T187 T190
Annotation score3
Enzymatic activity
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:7tzp, PDBe:7tzp, PDBj:7tzp
PDBsum7tzp
PubMed36695589
UniProtA0A332H2K8

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