FMO DATABASE

FMODB ID: G4LJ1

Calculation Name: 2KE3-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KE3

Chain ID: A

ChEMBL ID:

UniProt ID: P63239

Base Structure: SolutionNMR

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	43
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-164093.026733
FMO2-HF: Nuclear repulsion	146055.483526
FMO2-HF: Total energy	-18037.543207
FMO2-MP2: Total energy	-18089.942752

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:711:SER)

Summations of interaction energy for fragment #1(A:711:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-112.366	-109.351	-0.011	-1.357	-1.646	-0.007

Interaction energy analysis for fragmet #1(A:711:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.900

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	713	LEU	0	-0.036	-0.015	3.375	0.902	3.786	-0.010	-1.352	-1.521	-0.007
4	A	714	GLU	-1	-0.843	-0.922	5.305	-23.178	-23.047	-0.001	-0.005	-0.125	0.000
5	A	715	GLY	0	-0.026	0.008	8.084	-1.569	-1.569	0.000	0.000	0.000	0.000
6	A	716	SER	0	-0.050	-0.030	8.393	1.958	1.958	0.000	0.000	0.000	0.000
7	A	717	GLU	-1	-0.945	-0.979	8.218	-26.359	-26.359	0.000	0.000	0.000	0.000
8	A	718	ASP	-1	-0.888	-0.938	8.810	-23.447	-23.447	0.000	0.000	0.000	0.000
9	A	719	SER	0	-0.138	-0.096	7.348	-5.463	-5.463	0.000	0.000	0.000	0.000
10	A	720	LEU	0	0.028	0.017	8.952	1.877	1.877	0.000	0.000	0.000	0.000
11	A	721	TYR	0	0.028	0.011	10.997	1.517	1.517	0.000	0.000	0.000	0.000
12	A	722	SER	0	-0.001	0.001	7.406	0.250	0.250	0.000	0.000	0.000	0.000
13	A	723	ASP	-1	-0.828	-0.898	9.595	-25.109	-25.109	0.000	0.000	0.000	0.000
14	A	724	TYR	0	0.001	0.005	11.922	1.496	1.496	0.000	0.000	0.000	0.000
15	A	725	VAL	0	0.008	-0.007	11.370	0.953	0.953	0.000	0.000	0.000	0.000
16	A	726	ASP	-1	-0.888	-0.955	8.798	-31.456	-31.456	0.000	0.000	0.000	0.000
17	A	727	VAL	0	-0.087	-0.038	11.767	0.820	0.820	0.000	0.000	0.000	0.000
18	A	728	PHE	0	-0.042	-0.020	14.986	1.161	1.161	0.000	0.000	0.000	0.000
19	A	729	TYR	0	-0.030	-0.004	8.640	0.689	0.689	0.000	0.000	0.000	0.000
20	A	730	ASN	0	-0.056	-0.018	11.985	-1.246	-1.246	0.000	0.000	0.000	0.000
21	A	731	THR	0	0.058	0.019	13.858	1.543	1.543	0.000	0.000	0.000	0.000
22	A	732	LYS	1	0.893	0.943	15.207	17.445	17.445	0.000	0.000	0.000	0.000
23	A	733	PRO	0	0.026	0.020	16.830	-0.648	-0.648	0.000	0.000	0.000	0.000
24	A	734	TYR	0	-0.014	-0.013	18.162	0.743	0.743	0.000	0.000	0.000	0.000
25	A	735	LYS	1	0.945	0.974	12.745	21.638	21.638	0.000	0.000	0.000	0.000
26	A	736	HIS	0	0.042	0.024	18.675	0.271	0.271	0.000	0.000	0.000	0.000
27	A	737	ARG	1	0.933	0.940	14.857	16.808	16.808	0.000	0.000	0.000	0.000
28	A	738	ASP	-1	-0.860	-0.904	21.656	-12.336	-12.336	0.000	0.000	0.000	0.000
29	A	739	ASP	-1	-0.847	-0.939	21.537	-13.579	-13.579	0.000	0.000	0.000	0.000
30	A	740	ARG	1	0.864	0.926	21.495	13.476	13.476	0.000	0.000	0.000	0.000
31	A	741	LEU	0	-0.011	-0.001	24.393	0.307	0.307	0.000	0.000	0.000	0.000
32	A	742	LEU	0	0.026	0.014	26.731	0.354	0.354	0.000	0.000	0.000	0.000
33	A	743	GLN	0	-0.006	-0.002	23.937	0.288	0.288	0.000	0.000	0.000	0.000
34	A	744	ALA	0	0.021	0.013	27.327	0.279	0.279	0.000	0.000	0.000	0.000
35	A	745	LEU	0	-0.039	-0.023	29.999	0.344	0.344	0.000	0.000	0.000	0.000
36	A	746	MET	0	-0.005	-0.008	29.639	0.360	0.360	0.000	0.000	0.000	0.000
37	A	747	ASP	-1	-0.906	-0.954	29.133	-10.571	-10.571	0.000	0.000	0.000	0.000
38	A	748	ILE	0	-0.069	-0.035	32.077	0.240	0.240	0.000	0.000	0.000	0.000
39	A	749	LEU	0	-0.035	-0.015	35.050	0.228	0.228	0.000	0.000	0.000	0.000
40	A	750	ASN	0	-0.034	-0.028	30.231	0.230	0.230	0.000	0.000	0.000	0.000
41	A	751	GLU	-1	-1.004	-0.973	34.660	-8.481	-8.481	0.000	0.000	0.000	0.000
42	A	752	GLU	-1	-0.990	-1.006	37.548	-7.074	-7.074	0.000	0.000	0.000	0.000
43	A	753	ASN	-1	-1.048	-1.000	37.789	-8.027	-8.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:711:SER)