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Structure of PDB 6t6n Chain H Binding Site BS01

Receptor Information
>6t6n Chain H (length=244) Species: 1420013 (Klebsiella pneumoniae 30684/NJST258_2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MALASKTAIVTGAARGIGFGIAQVLAREGARVIIADRDAHGEAAAASLRE
SGAQALFISCNIAEKTQVEALFSQAEEAFGPVDILVNNAGINRDAMLHKL
TEADWDTVIDVNLKGTFLCMQQAAIRMRERGAGRIINIASASWLGNVGQT
NYSASKAGVVGMTKTACRELAKKGVTVNAICPGFIDTDMTRGVPENVWQI
MISKIPAGYAGEAKDVGECVAFLASDGARYINGEVINVGGGMVL
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 chain6t6n Chain H Residue 304 [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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PDB6t6n A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G12 G16 I17 D36 R37 C60 N61 I62 N88 A89 G90 I91 V111 S140 Y152 K156 P182 I185 T187 M189 T190
Binding residue
(residue number reindexed from 1)		G12 G16 I17 D36 R37 C60 N61 I62 N88 A89 G90 I91 V111 S140 Y152 K156 P182 I185 T187 M189 T190
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S140 Y152
Catalytic site (residue number reindexed from 1) G16 S140 Y152
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links

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