FMO DATABASE

FMODB ID: V68M1

Calculation Name: 2LXR-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2LXR

Chain ID: A

ChEMBL ID:

UniProt ID: O25854

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	76
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-521770.542984
FMO2-HF: Nuclear repulsion	490527.872599
FMO2-HF: Total energy	-31242.670385
FMO2-MP2: Total energy	-31333.652292

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.
-66.56	-63.129	-0.004	-1.439	-1.988	-0.004

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 : 0.871 / q_NPA : 0.915

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	3	ARG	1	0.953	0.976	3.523	52.327	55.128	-0.002	-1.290	-1.510	-0.003
4	A	4	PHE	0	0.022	0.008	4.434	-5.380	-5.235	-0.001	-0.022	-0.122	0.000
21	A	21	ILE	0	-0.027	0.004	4.279	-1.248	-1.167	-0.001	-0.008	-0.072	0.000
24	A	24	GLU	-1	-0.996	-0.988	4.117	-52.892	-52.488	0.000	-0.119	-0.284	-0.001
5	A	5	ASP	-1	-0.891	-0.943	7.223	-26.108	-26.108	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.018	-0.004	9.881	0.900	0.900	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.911	0.981	13.015	20.762	20.762	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.036	-0.019	13.115	1.190	1.190	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.024	-0.013	12.670	0.781	0.781	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.942	0.977	16.208	14.357	14.357	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.116	0.061	18.915	-0.499	-0.499	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.006	-0.009	21.582	0.173	0.173	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.066	-0.047	17.928	0.224	0.224	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.034	0.014	15.554	-0.324	-0.324	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.752	-0.871	15.468	-15.201	-15.201	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.931	0.960	17.167	13.689	13.689	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.012	-0.009	11.903	-0.217	-0.217	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.813	-0.925	11.433	-22.433	-22.433	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.930	-0.963	11.605	-20.154	-20.154	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.033	0.006	11.232	-0.862	-0.862	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.825	-0.936	7.981	-28.731	-28.731	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.887	0.950	10.481	22.942	22.942	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.078	-0.017	6.061	-4.933	-4.933	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.042	0.013	7.407	5.053	5.053	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.014	-0.024	9.297	0.615	0.615	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.048	-0.029	12.273	2.390	2.390	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.872	-0.938	6.128	-43.978	-43.978	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.049	-0.023	8.913	2.005	2.005	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.048	0.025	7.759	-5.068	-5.068	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.052	-0.033	7.313	3.081	3.081	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.032	0.010	8.239	-3.454	-3.454	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.034	-0.018	9.232	1.817	1.817	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.005	-0.008	12.656	0.046	0.046	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.873	-0.963	16.172	-13.918	-13.918	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.008	0.031	19.277	0.712	0.712	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.003	-0.005	21.590	-0.225	-0.225	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.899	-0.941	22.495	-12.277	-12.277	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.019	-0.033	21.280	-0.659	-0.659	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.012	-0.008	21.885	-0.474	-0.474	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.018	-0.017	20.757	0.322	0.322	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.060	0.043	15.605	-0.348	-0.348	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.044	-0.029	17.728	-0.717	-0.717	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.830	0.918	19.967	13.486	13.486	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.004	-0.021	16.072	0.562	0.562	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.014	-0.006	15.450	-0.329	-0.329	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.993	-1.000	16.580	-12.894	-12.894	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.026	-0.015	17.974	0.558	0.558	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.043	0.008	14.124	0.144	0.144	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.005	-0.024	17.913	1.442	1.442	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.015	0.013	20.910	-0.243	-0.243	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.874	0.929	23.500	12.181	12.181	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.050	0.014	19.662	0.035	0.035	0.000	0.000	0.000	0.000
55	A	55	HIS	1	0.870	0.970	17.116	15.097	15.097	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.872	-0.936	17.474	-13.843	-13.843	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.028	-0.004	16.797	-1.306	-1.306	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.003	0.004	15.608	0.619	0.619	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.053	0.005	17.512	0.929	0.929	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.100	-0.053	15.399	-0.937	-0.937	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.005	0.018	17.469	0.146	0.146	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.934	0.967	18.904	13.599	13.599	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.051	0.030	21.632	0.132	0.132	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.010	-0.023	22.918	0.776	0.776	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.041	-0.003	23.651	0.123	0.123	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.012	0.005	21.231	-0.139	-0.139	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.837	-0.945	15.287	-19.794	-19.794	0.000	0.000	0.000	0.000
68	A	68	TRP	0	-0.012	0.011	16.818	0.068	0.068	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.019	-0.002	12.070	-1.274	-1.274	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.028	0.023	13.432	1.576	1.576	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.017	-0.008	11.364	-2.205	-2.205	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.034	0.015	12.340	2.226	2.226	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.826	0.915	12.409	14.539	14.539	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.899	0.960	11.366	25.237	25.237	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.915	0.941	14.250	15.617	15.617	0.000	0.000	0.000	0.000
76	A	76	ALA	-1	-0.863	-0.902	17.213	-15.974	-15.974	0.000	0.000	0.000	0.000

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