FMO DATABASE

FMODB ID: KV8Z3

Calculation Name: 2K5E-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2K5E

Chain ID: A

ChEMBL ID:

UniProt ID: Q74DN8

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	73
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-422928.309543
FMO2-HF: Nuclear repulsion	393952.449009
FMO2-HF: Total energy	-28975.860534
FMO2-MP2: Total energy	-29057.415376

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:1:MET)

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

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.
-39.344	-37.502	-0.02	-0.834	-0.989	0

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.922

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].
3	A	3	GLN	0	0.027	0.019	3.854	0.633	2.475	-0.020	-0.834	-0.989
4	A	4	LYS	1	0.937	0.971	6.703	25.963	25.963	0.000	0.000	0.000
5	A	5	PHE	0	0.006	0.004	9.572	2.302	2.302	0.000	0.000	0.000
6	A	6	THR	0	0.044	0.002	10.433	-1.477	-1.477	0.000	0.000	0.000
7	A	7	LYS	1	0.856	0.897	11.890	22.586	22.586	0.000	0.000	0.000
8	A	8	ASP	-1	-0.903	-0.942	14.168	-18.304	-18.304	0.000	0.000	0.000
9	A	9	MET	0	0.016	0.049	14.631	0.587	0.587	0.000	0.000	0.000
10	A	10	THR	0	0.023	0.006	16.888	0.215	0.215	0.000	0.000	0.000
11	A	11	PHE	0	0.050	0.015	19.787	-0.546	-0.546	0.000	0.000	0.000
12	A	12	ALA	0	-0.007	-0.001	21.441	-0.081	-0.081	0.000	0.000	0.000
13	A	13	GLN	0	-0.021	-0.013	17.772	-0.631	-0.631	0.000	0.000	0.000
14	A	14	ALA	0	0.027	0.029	17.057	-0.542	-0.542	0.000	0.000	0.000
15	A	15	LEU	0	-0.013	-0.023	18.052	-0.021	-0.021	0.000	0.000	0.000
16	A	16	GLN	0	-0.049	-0.027	21.010	0.442	0.442	0.000	0.000	0.000
17	A	17	THR	0	-0.094	-0.032	14.063	-0.499	-0.499	0.000	0.000	0.000
18	A	18	HIS	0	0.073	0.020	13.596	-0.501	-0.501	0.000	0.000	0.000
19	A	19	PRO	0	0.052	0.025	18.414	0.143	0.143	0.000	0.000	0.000
20	A	20	GLY	0	0.007	0.008	20.714	0.444	0.444	0.000	0.000	0.000
21	A	21	VAL	0	0.031	0.010	17.239	0.242	0.242	0.000	0.000	0.000
22	A	22	ALA	0	0.011	0.004	20.063	0.299	0.299	0.000	0.000	0.000
23	A	23	GLY	0	-0.037	-0.013	23.492	0.471	0.471	0.000	0.000	0.000
24	A	24	VAL	0	0.038	0.026	18.952	0.432	0.432	0.000	0.000	0.000
25	A	25	LEU	0	0.029	0.004	19.962	0.324	0.324	0.000	0.000	0.000
26	A	26	ARG	1	0.908	0.944	23.245	10.703	10.703	0.000	0.000	0.000
27	A	27	SER	0	-0.030	0.006	24.542	0.524	0.524	0.000	0.000	0.000
28	A	28	TYR	0	-0.026	-0.034	19.497	0.356	0.356	0.000	0.000	0.000
29	A	29	ASN	0	-0.011	0.001	24.554	-0.109	-0.109	0.000	0.000	0.000
30	A	30	LEU	0	0.033	0.020	21.703	0.287	0.287	0.000	0.000	0.000
31	A	31	GLY	0	0.004	-0.004	25.729	-0.003	-0.003	0.000	0.000	0.000
32	A	32	CYS	0	-0.036	-0.024	27.875	0.216	0.216	0.000	0.000	0.000
33	A	33	ILE	0	0.014	0.022	24.325	0.353	0.353	0.000	0.000	0.000
34	A	34	GLY	0	-0.005	-0.003	27.926	0.070	0.070	0.000	0.000	0.000
35	A	35	CYS	0	-0.077	-0.032	30.212	0.333	0.333	0.000	0.000	0.000
36	A	36	MET	0	-0.004	0.001	28.586	0.137	0.137	0.000	0.000	0.000
37	A	37	GLY	0	0.036	0.024	31.096	-0.053	-0.053	0.000	0.000	0.000
38	A	38	ALA	0	0.032	0.017	26.046	-0.197	-0.197	0.000	0.000	0.000
39	A	39	GLN	0	0.023	0.004	25.289	-0.698	-0.698	0.000	0.000	0.000
40	A	40	ASN	0	-0.021	-0.021	24.525	-0.741	-0.741	0.000	0.000	0.000
41	A	41	GLU	-1	-0.910	-0.946	23.742	-12.366	-12.366	0.000	0.000	0.000
42	A	42	SER	0	-0.029	-0.025	18.754	0.058	0.058	0.000	0.000	0.000
43	A	43	LEU	0	0.000	0.001	15.320	0.556	0.556	0.000	0.000	0.000
44	A	44	GLU	-1	-0.830	-0.921	16.508	-17.679	-17.679	0.000	0.000	0.000
45	A	45	GLN	0	-0.017	0.009	19.054	1.085	1.085	0.000	0.000	0.000
46	A	46	GLY	0	0.101	0.050	22.601	0.528	0.528	0.000	0.000	0.000
47	A	47	ALA	0	-0.048	-0.032	20.119	0.499	0.499	0.000	0.000	0.000
48	A	48	ASN	0	-0.013	-0.011	20.384	0.793	0.793	0.000	0.000	0.000
49	A	49	ALA	0	-0.016	0.002	23.857	0.513	0.513	0.000	0.000	0.000
50	A	50	HIS	1	0.786	0.871	25.503	11.779	11.779	0.000	0.000	0.000
51	A	51	GLY	0	0.005	0.016	26.370	0.166	0.166	0.000	0.000	0.000
52	A	52	LEU	0	-0.050	-0.024	21.795	-0.112	-0.112	0.000	0.000	0.000
53	A	53	ASN	0	0.038	0.007	16.440	-0.649	-0.649	0.000	0.000	0.000
54	A	54	VAL	0	0.042	0.018	14.555	-0.043	-0.043	0.000	0.000	0.000
55	A	55	GLU	-1	-0.863	-0.927	11.410	-23.555	-23.555	0.000	0.000	0.000
56	A	56	ASP	-1	-0.805	-0.868	13.451	-17.247	-17.247	0.000	0.000	0.000
57	A	57	ILE	0	0.045	0.025	15.956	0.003	0.003	0.000	0.000	0.000
58	A	58	LEU	0	-0.044	-0.021	10.892	-0.288	-0.288	0.000	0.000	0.000
59	A	59	ARG	1	0.771	0.860	11.541	15.894	15.894	0.000	0.000	0.000
60	A	60	ASP	-1	-0.851	-0.909	12.555	-16.699	-16.699	0.000	0.000	0.000
61	A	61	LEU	0	0.009	-0.004	14.327	0.059	0.059	0.000	0.000	0.000
62	A	62	ASN	0	-0.045	-0.045	8.955	-1.608	-1.608	0.000	0.000	0.000
63	A	63	ALA	0	0.034	0.024	10.845	-0.871	-0.871	0.000	0.000	0.000
64	A	64	LEU	0	-0.047	-0.027	12.979	0.697	0.697	0.000	0.000	0.000
65	A	65	ALA	0	-0.049	-0.018	10.449	0.347	0.347	0.000	0.000	0.000
66	A	66	LEU	0	-0.052	-0.020	7.523	-0.674	-0.674	0.000	0.000	0.000
67	A	67	GLU	-1	-0.946	-0.962	11.468	-16.569	-16.569	0.000	0.000	0.000
68	A	68	HIS	0	-0.062	-0.038	12.043	1.663	1.663	0.000	0.000	0.000
69	A	69	HIS	0	-0.074	-0.021	15.306	0.566	0.566	0.000	0.000	0.000
70	A	70	HIS	0	0.039	0.016	17.034	0.582	0.582	0.000	0.000	0.000
71	A	71	HIS	0	-0.023	-0.018	20.858	0.141	0.141	0.000	0.000	0.000
72	A	72	HIS	0	-0.039	-0.013	23.136	0.391	0.391	0.000	0.000	0.000
73	A	73	HIS	-1	-0.934	-0.961	25.031	-10.963	-10.963	0.000	0.000	0.000

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