FMO DATABASE

FMODB ID: LR5G9

Calculation Name: 2E6X-D-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2E6X

Chain ID: D

ChEMBL ID:

UniProt ID: Q5SIT3

Base Structure: X-ray

Registration Date: 2025-10-11

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	69
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-412820.807899
FMO2-HF: Nuclear repulsion	384175.549472
FMO2-HF: Total energy	-28645.258427
FMO2-MP2: Total energy	-28728.1534

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(D:1:MET)

Summations of interaction energy for fragment #1(D: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.
-67.862	-64.488	19.474	-12.534	-10.314	-0.14

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.761 / q_NPA : 0.853

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

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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	D	3	LYS	1	0.871	0.943	2.768	37.803	40.116	0.180	-0.878	-1.615	-0.002
4	D	4	ASP	-1	-0.788	-0.887	1.707	-122.672	-121.979	19.295	-11.572	-8.416	-0.138
5	D	5	LEU	0	0.009	0.019	4.070	8.610	8.978	-0.001	-0.084	-0.283	0.000
6	D	6	LEU	0	0.034	0.012	5.744	6.431	6.431	0.000	0.000	0.000	0.000
7	D	7	ASP	-1	-0.832	-0.898	7.286	-29.455	-29.455	0.000	0.000	0.000	0.000
8	D	8	LYS	1	0.793	0.879	6.690	45.100	45.100	0.000	0.000	0.000	0.000
9	D	9	LEU	0	-0.029	-0.008	10.375	2.585	2.585	0.000	0.000	0.000	0.000
10	D	10	GLY	0	-0.009	0.005	12.438	1.885	1.885	0.000	0.000	0.000	0.000
11	D	11	GLN	0	-0.037	-0.013	11.824	0.425	0.425	0.000	0.000	0.000	0.000
12	D	12	HIS	0	-0.044	-0.041	9.034	-1.815	-1.815	0.000	0.000	0.000	0.000
13	D	13	LEU	0	-0.004	-0.001	8.326	1.487	1.487	0.000	0.000	0.000	0.000
14	D	14	VAL	0	-0.035	-0.007	10.319	-0.992	-0.992	0.000	0.000	0.000	0.000
15	D	15	TRP	0	0.073	0.026	8.260	0.711	0.711	0.000	0.000	0.000	0.000
16	D	16	ARG	1	0.860	0.923	13.487	16.950	16.950	0.000	0.000	0.000	0.000
17	D	17	MET	0	0.005	0.008	15.172	-0.339	-0.339	0.000	0.000	0.000	0.000
18	D	18	GLY	0	0.023	0.019	18.326	0.232	0.232	0.000	0.000	0.000	0.000
19	D	19	ARG	1	0.891	0.935	21.820	9.673	9.673	0.000	0.000	0.000	0.000
20	D	20	ALA	0	0.021	0.018	25.090	-0.041	-0.041	0.000	0.000	0.000	0.000
21	D	21	GLU	-1	-0.927	-0.974	26.776	-9.265	-9.265	0.000	0.000	0.000	0.000
22	D	22	ASP	-1	-0.925	-0.961	30.225	-8.633	-8.633	0.000	0.000	0.000	0.000
23	D	23	GLU	-1	-0.835	-0.889	27.695	-10.566	-10.566	0.000	0.000	0.000	0.000
24	D	24	ASP	-1	-0.953	-0.967	29.795	-9.703	-9.703	0.000	0.000	0.000	0.000
25	D	25	VAL	0	0.040	0.023	24.702	-0.147	-0.147	0.000	0.000	0.000	0.000
26	D	26	LEU	0	-0.048	-0.023	18.878	0.037	0.037	0.000	0.000	0.000	0.000
27	D	27	VAL	0	0.011	0.001	20.600	-0.092	-0.092	0.000	0.000	0.000	0.000
28	D	28	VAL	0	-0.016	-0.016	14.060	-0.319	-0.319	0.000	0.000	0.000	0.000
29	D	29	ARG	1	0.867	0.935	17.240	12.918	12.918	0.000	0.000	0.000	0.000
30	D	30	VAL	0	-0.003	-0.014	11.446	-0.688	-0.688	0.000	0.000	0.000	0.000
31	D	31	GLY	0	0.096	0.065	14.319	0.795	0.795	0.000	0.000	0.000	0.000
32	D	32	LEU	0	0.025	0.007	13.239	-1.467	-1.467	0.000	0.000	0.000	0.000
33	D	33	ALA	0	-0.002	-0.003	14.699	1.076	1.076	0.000	0.000	0.000	0.000
34	D	34	SER	0	0.004	0.030	16.337	0.385	0.385	0.000	0.000	0.000	0.000
35	D	35	ALA	0	0.096	0.056	19.125	0.720	0.720	0.000	0.000	0.000	0.000
36	D	36	THR	0	-0.072	-0.066	18.488	0.209	0.209	0.000	0.000	0.000	0.000
37	D	37	PRO	0	-0.010	-0.015	20.375	0.312	0.312	0.000	0.000	0.000	0.000
38	D	38	ARG	1	0.977	0.998	22.629	11.995	11.995	0.000	0.000	0.000	0.000
39	D	39	PHE	0	-0.047	-0.044	16.100	0.297	0.297	0.000	0.000	0.000	0.000
40	D	40	ARG	1	0.796	0.900	21.240	12.880	12.880	0.000	0.000	0.000	0.000
41	D	41	GLU	-1	-0.905	-0.923	24.856	-10.264	-10.264	0.000	0.000	0.000	0.000
42	D	42	LEU	0	0.028	0.021	22.977	0.287	0.287	0.000	0.000	0.000	0.000
43	D	43	PRO	0	0.043	0.022	26.714	-0.026	-0.026	0.000	0.000	0.000	0.000
44	D	44	ARG	1	0.975	1.005	26.494	9.902	9.902	0.000	0.000	0.000	0.000
45	D	45	LEU	0	-0.014	0.006	20.929	0.019	0.019	0.000	0.000	0.000	0.000
46	D	46	LEU	0	-0.030	-0.018	24.856	0.065	0.065	0.000	0.000	0.000	0.000
47	D	47	ASN	0	-0.007	-0.017	23.824	-0.507	-0.507	0.000	0.000	0.000	0.000
48	D	48	LEU	0	0.000	0.010	21.882	0.418	0.418	0.000	0.000	0.000	0.000
49	D	49	PRO	0	0.011	-0.002	23.550	-0.336	-0.336	0.000	0.000	0.000	0.000
50	D	50	GLU	-1	-0.866	-0.934	19.332	-13.109	-13.109	0.000	0.000	0.000	0.000
51	D	51	ALA	0	0.004	-0.012	21.932	-0.254	-0.254	0.000	0.000	0.000	0.000
52	D	52	GLU	-1	-0.831	-0.893	24.523	-10.284	-10.284	0.000	0.000	0.000	0.000
53	D	53	MET	0	0.013	0.005	18.402	-0.365	-0.365	0.000	0.000	0.000	0.000
54	D	54	ARG	1	0.928	0.961	19.347	12.424	12.424	0.000	0.000	0.000	0.000
55	D	55	ARG	1	0.856	0.920	21.247	9.940	9.940	0.000	0.000	0.000	0.000
56	D	56	LEU	0	0.019	0.011	23.023	-0.067	-0.067	0.000	0.000	0.000	0.000
57	D	57	VAL	0	-0.013	-0.011	17.140	-0.168	-0.168	0.000	0.000	0.000	0.000
58	D	58	GLN	0	-0.071	-0.030	20.322	-0.373	-0.373	0.000	0.000	0.000	0.000
59	D	59	GLU	-1	-0.861	-0.932	22.243	-10.234	-10.234	0.000	0.000	0.000	0.000
60	D	60	GLY	0	-0.001	0.008	21.881	0.260	0.260	0.000	0.000	0.000	0.000
61	D	61	ARG	1	0.779	0.893	22.967	10.292	10.292	0.000	0.000	0.000	0.000
62	D	62	VAL	0	-0.021	-0.024	18.281	-0.037	-0.037	0.000	0.000	0.000	0.000
63	D	63	ARG	1	0.805	0.886	20.741	11.633	11.633	0.000	0.000	0.000	0.000
64	D	64	VAL	0	-0.016	-0.025	14.720	-0.403	-0.403	0.000	0.000	0.000	0.000
65	D	65	GLU	-1	-0.854	-0.910	18.042	-12.930	-12.930	0.000	0.000	0.000	0.000
66	D	66	TRP	0	-0.018	-0.019	12.942	-1.717	-1.717	0.000	0.000	0.000	0.000
67	D	67	VAL	0	-0.077	-0.045	17.700	0.918	0.918	0.000	0.000	0.000	0.000
68	D	68	GLU	-1	-0.904	-0.962	18.897	-15.450	-15.450	0.000	0.000	0.000	0.000
69	D	69	GLU	-2	-1.854	-1.939	21.380	-24.818	-24.818	0.000	0.000	0.000	0.000

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