FMO DATABASE

FMODB ID: 9Q9J2

Calculation Name: 1M1E-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1M1E

Chain ID: B

ChEMBL ID:

UniProt ID: Q9NSA3

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	70
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-346150.809965
FMO2-HF: Nuclear repulsion	317712.319465
FMO2-HF: Total energy	-28438.4905
FMO2-MP2: Total energy	-28519.020523

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(B:9:LYS)

Summations of interaction energy for fragment #1(B:9:LYS)

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.
-266.167	-264.341	38.394	-21.031	-19.189	-0.236

Interaction energy analysis for fragmet #1(B:9:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.657 / q_NPA : 1.801

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	B	11	PRO	0	0.071	0.012	3.795	-5.044	-3.623	-0.022	-0.562	-0.836	0.001
5	B	13	GLU	-1	-0.808	-0.902	1.914	-201.432	-198.717	21.424	-13.844	-10.294	-0.149
6	B	14	MET	0	-0.061	-0.023	2.856	-13.000	-12.493	3.309	-0.990	-2.827	-0.013
7	B	15	TYR	0	0.043	0.022	4.557	6.331	6.398	-0.001	-0.010	-0.056	0.000
9	B	17	GLN	0	0.030	0.020	1.783	-30.214	-33.098	13.684	-5.625	-5.176	-0.075
4	B	12	GLU	-1	-0.898	-0.929	6.398	-59.225	-59.225	0.000	0.000	0.000	0.000
8	B	16	ILE	0	0.014	0.013	7.274	4.341	4.341	0.000	0.000	0.000	0.000
10	B	18	GLN	0	0.000	0.001	6.563	1.010	1.010	0.000	0.000	0.000	0.000
11	B	19	LYS	1	0.970	1.001	8.719	41.314	41.314	0.000	0.000	0.000	0.000
12	B	20	VAL	0	0.000	0.002	9.185	3.338	3.338	0.000	0.000	0.000	0.000
13	B	21	ARG	1	0.908	0.966	6.767	60.161	60.161	0.000	0.000	0.000	0.000
14	B	22	VAL	0	0.004	0.002	11.701	3.039	3.039	0.000	0.000	0.000	0.000
15	B	23	LEU	0	-0.009	0.002	14.505	2.233	2.233	0.000	0.000	0.000	0.000
16	B	24	LEU	0	0.000	-0.002	12.470	2.057	2.057	0.000	0.000	0.000	0.000
17	B	25	MET	0	-0.036	-0.024	15.726	1.298	1.298	0.000	0.000	0.000	0.000
18	B	26	LEU	0	0.001	0.000	17.526	1.471	1.471	0.000	0.000	0.000	0.000
19	B	27	ARG	1	0.845	0.878	19.249	29.153	29.153	0.000	0.000	0.000	0.000
20	B	28	LYS	1	0.813	0.913	18.714	30.212	30.212	0.000	0.000	0.000	0.000
21	B	29	MET	0	-0.045	-0.016	20.430	0.734	0.734	0.000	0.000	0.000	0.000
22	B	30	GLY	0	0.018	0.020	23.701	0.877	0.877	0.000	0.000	0.000	0.000
23	B	31	SER	0	-0.040	-0.007	23.709	0.879	0.879	0.000	0.000	0.000	0.000
24	B	32	ASN	0	-0.021	-0.020	24.107	-0.888	-0.888	0.000	0.000	0.000	0.000
25	B	33	LEU	0	-0.014	0.001	19.200	-0.580	-0.580	0.000	0.000	0.000	0.000
26	B	34	THR	0	0.005	-0.024	22.078	0.900	0.900	0.000	0.000	0.000	0.000
27	B	35	ALA	0	0.034	0.005	22.729	-0.924	-0.924	0.000	0.000	0.000	0.000
28	B	36	SER	0	0.026	0.008	21.084	-0.230	-0.230	0.000	0.000	0.000	0.000
29	B	37	GLU	-1	-0.878	-0.924	18.395	-31.013	-31.013	0.000	0.000	0.000	0.000
30	B	38	GLU	-1	-0.759	-0.849	18.079	-28.833	-28.833	0.000	0.000	0.000	0.000
31	B	39	GLU	-1	-0.867	-0.918	19.276	-29.187	-29.187	0.000	0.000	0.000	0.000
32	B	40	PHE	0	-0.029	-0.008	11.429	-1.707	-1.707	0.000	0.000	0.000	0.000
33	B	41	LEU	0	-0.008	-0.018	13.893	-2.854	-2.854	0.000	0.000	0.000	0.000
34	B	42	ARG	1	0.884	0.937	15.443	26.871	26.871	0.000	0.000	0.000	0.000
35	B	43	THR	0	-0.025	-0.016	14.220	-0.664	-0.664	0.000	0.000	0.000	0.000
36	B	44	TYR	0	0.008	-0.008	10.223	-2.233	-2.233	0.000	0.000	0.000	0.000
37	B	45	ALA	0	0.064	0.039	11.235	-2.711	-2.711	0.000	0.000	0.000	0.000
38	B	46	GLY	0	-0.003	-0.001	11.118	0.394	0.394	0.000	0.000	0.000	0.000
39	B	47	VAL	0	-0.023	-0.021	6.083	-2.793	-2.793	0.000	0.000	0.000	0.000
40	B	48	VAL	0	-0.003	0.004	8.464	-0.517	-0.517	0.000	0.000	0.000	0.000
41	B	49	ASN	0	0.021	0.005	11.588	1.904	1.904	0.000	0.000	0.000	0.000
42	B	50	SER	0	-0.028	0.005	6.814	2.169	2.169	0.000	0.000	0.000	0.000
43	B	51	GLN	0	-0.029	-0.040	6.574	3.903	3.903	0.000	0.000	0.000	0.000
44	B	52	LEU	0	0.012	-0.005	9.638	1.866	1.866	0.000	0.000	0.000	0.000
45	B	53	SER	0	-0.023	-0.010	12.374	3.229	3.229	0.000	0.000	0.000	0.000
46	B	54	GLN	0	-0.065	-0.025	7.445	-4.341	-4.341	0.000	0.000	0.000	0.000
47	B	55	LEU	0	-0.051	-0.020	6.559	-0.661	-0.661	0.000	0.000	0.000	0.000
48	B	56	PRO	0	0.052	0.032	10.366	-2.342	-2.342	0.000	0.000	0.000	0.000
49	B	57	PRO	0	-0.015	0.000	13.016	-0.161	-0.161	0.000	0.000	0.000	0.000
50	B	58	HIS	0	0.089	0.036	15.153	0.266	0.266	0.000	0.000	0.000	0.000
51	B	59	SER	0	-0.019	-0.040	18.169	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	60	ILE	0	-0.037	-0.010	21.717	-0.039	-0.039	0.000	0.000	0.000	0.000
53	B	61	ASP	-1	-0.805	-0.892	25.290	-19.061	-19.061	0.000	0.000	0.000	0.000
54	B	62	GLN	0	-0.137	-0.080	28.742	-0.232	-0.232	0.000	0.000	0.000	0.000
55	B	63	GLY	0	0.030	0.022	31.166	-0.010	-0.010	0.000	0.000	0.000	0.000
56	B	64	ALA	0	-0.074	-0.039	32.244	0.371	0.371	0.000	0.000	0.000	0.000
57	B	65	GLU	-1	-0.889	-0.931	35.052	-16.239	-16.239	0.000	0.000	0.000	0.000
58	B	66	ASP	-1	-0.928	-0.952	37.347	-14.649	-14.649	0.000	0.000	0.000	0.000
59	B	67	VAL	0	-0.042	-0.027	41.160	0.100	0.100	0.000	0.000	0.000	0.000
60	B	68	VAL	0	-0.015	-0.006	43.400	0.279	0.279	0.000	0.000	0.000	0.000
61	B	69	MET	0	-0.008	-0.006	46.810	0.079	0.079	0.000	0.000	0.000	0.000
62	B	70	ALA	0	0.037	0.020	49.971	0.177	0.177	0.000	0.000	0.000	0.000
63	B	71	PHE	0	0.017	-0.004	52.260	0.151	0.151	0.000	0.000	0.000	0.000
64	B	72	SER	0	-0.013	-0.003	55.663	0.156	0.156	0.000	0.000	0.000	0.000
65	B	73	ARG	1	0.806	0.889	55.063	10.827	10.827	0.000	0.000	0.000	0.000
66	B	74	SER	0	0.031	0.023	60.602	0.023	0.023	0.000	0.000	0.000	0.000
67	B	75	GLU	-1	-0.915	-0.953	63.008	-9.485	-9.485	0.000	0.000	0.000	0.000
68	B	76	THR	0	-0.106	-0.060	65.430	-0.080	-0.080	0.000	0.000	0.000	0.000
69	B	77	GLU	-1	-0.967	-0.991	67.806	-8.992	-8.992	0.000	0.000	0.000	0.000
70	B	78	ASP	-2	-1.925	-1.935	67.896	-17.933	-17.933	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:9:LYS)