FMO DATABASE

FMODB ID: 2G19R

Calculation Name: 2AE9-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AE9

Chain ID: A

ChEMBL ID:

UniProt ID: P0ABS8

Base Structure: SolutionNMR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-453259.013936
FMO2-HF: Nuclear repulsion	422254.880622
FMO2-HF: Total energy	-31004.133314
FMO2-MP2: Total energy	-31094.332489

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.
24.777	28.529	0.442	-1.775	-2.419	-0.014

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 : 0.856 / q_NPA : 0.920

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	A	3	LYS	1	0.951	0.982	3.856	32.371	34.333	-0.022	-0.905	-1.035	-0.003
4	A	4	ASN	0	0.006	0.008	2.742	-6.970	-5.180	0.464	-0.870	-1.384	-0.011
5	A	5	LEU	0	0.075	0.047	5.883	3.163	3.163	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.029	-0.030	6.952	0.709	0.709	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.837	0.882	9.078	17.013	17.013	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.037	0.029	10.817	0.483	0.483	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.831	-0.911	14.519	-14.929	-14.929	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.051	-0.030	13.310	0.464	0.464	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.007	-0.014	16.437	0.159	0.159	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.809	-0.882	19.723	-11.701	-11.701	0.000	0.000	0.000	0.000
13	A	13	MET	0	0.009	0.001	15.944	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.801	-0.861	19.539	-15.165	-15.165	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.854	0.910	21.744	12.411	12.411	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.022	0.010	22.857	0.429	0.429	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.048	-0.026	21.315	0.318	0.318	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.003	-0.002	24.983	0.375	0.375	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.888	-0.909	27.542	-9.405	-9.405	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.045	0.022	27.581	0.372	0.372	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.012	0.011	28.613	0.308	0.308	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.013	0.001	30.572	0.323	0.323	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.023	-0.017	33.060	0.344	0.344	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.003	0.001	33.651	0.261	0.261	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.014	-0.013	33.936	0.296	0.296	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.028	0.010	36.345	0.251	0.251	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.005	-0.017	37.879	0.284	0.284	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.932	0.979	38.035	8.572	8.572	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.834	-0.894	39.866	-7.628	-7.628	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.763	0.866	42.198	7.561	7.561	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.013	-0.008	43.149	0.256	0.256	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.059	-0.035	42.826	0.026	0.026	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.032	0.000	39.608	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.047	0.030	41.917	-0.155	-0.155	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.021	-0.002	36.105	-0.083	-0.083	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.005	0.007	36.436	0.095	0.095	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.046	0.013	35.569	-0.302	-0.302	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.871	-0.936	34.508	-8.686	-8.686	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.024	-0.017	32.765	-0.259	-0.259	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.045	0.022	30.303	-0.297	-0.297	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.857	-0.912	29.680	-9.808	-9.808	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.788	0.878	28.890	9.155	9.155	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.927	-0.945	26.125	-11.500	-11.500	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.062	-0.017	24.959	-0.325	-0.325	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.006	-0.011	21.856	0.040	0.040	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.839	-0.922	24.143	-10.614	-10.614	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.014	-0.006	22.289	0.575	0.575	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.030	-0.018	23.530	0.253	0.253	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.848	0.909	27.211	10.211	10.211	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.079	-0.056	30.136	0.397	0.397	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.066	0.019	28.423	0.277	0.277	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.038	0.014	30.482	0.205	0.205	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.983	0.990	32.097	8.736	8.736	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.857	-0.916	33.315	-8.836	-8.836	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.849	0.914	31.637	9.703	9.703	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.016	0.001	35.368	0.239	0.239	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.065	-0.031	37.877	0.306	0.306	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.021	0.007	37.810	0.237	0.237	0.000	0.000	0.000	0.000
59	A	59	HIS	0	0.055	0.020	34.771	0.383	0.383	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.946	0.985	40.166	7.241	7.241	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.061	-0.041	42.410	0.206	0.206	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.003	0.016	42.310	0.147	0.147	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.008	-0.029	44.059	0.144	0.144	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.038	-0.006	45.844	0.100	0.100	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.088	-0.032	47.491	0.233	0.233	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.005	0.008	47.089	0.110	0.110	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.035	0.012	49.435	0.041	0.041	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.915	0.956	52.091	5.520	5.520	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.012	0.002	53.993	0.086	0.086	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.006	0.022	48.832	-0.060	-0.060	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.012	-0.018	43.079	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.785	-0.883	48.954	-5.639	-5.639	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.044	-0.008	47.520	0.045	0.045	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.796	0.892	49.625	5.631	5.631	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.002	0.004	52.989	0.011	0.011	0.000	0.000	0.000	0.000
76	A	76	LYS	0	0.037	0.014	55.903	0.079	0.079	0.000	0.000	0.000	0.000

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