FMO DATABASE

FMODB ID: KQ183

Calculation Name: 2E29-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2E29

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BQ39

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	92
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-586247.87347
FMO2-HF: Nuclear repulsion	549538.875339
FMO2-HF: Total energy	-36708.998131
FMO2-MP2: Total energy	-36811.958468

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:GLY)

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

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.
-79.104	-77.263	0.006	-0.85	-0.998	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.862 / q_NPA : 0.918

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	SER	0	-0.053	-0.037	3.245	-7.339	-5.542	0.007	-0.845	-0.960	-0.006
4	A	4	GLY	0	0.043	0.031	5.123	2.519	2.563	-0.001	-0.005	-0.038	0.000
5	A	5	SER	0	0.016	-0.005	7.653	-3.788	-3.788	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.002	-0.004	7.793	2.761	2.761	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.022	0.027	9.697	1.311	1.311	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.059	-0.033	13.172	1.368	1.368	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.893	-0.938	14.917	-14.026	-14.026	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.024	-0.004	17.579	0.424	0.424	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.941	0.962	19.741	12.315	12.315	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.040	0.021	23.396	0.032	0.032	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.008	-0.002	25.013	0.340	0.340	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.038	-0.018	28.008	0.153	0.153	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.003	0.011	30.324	0.164	0.164	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.034	-0.036	32.024	0.329	0.329	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.921	-0.952	34.643	-8.849	-8.849	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.943	0.976	33.543	8.700	8.700	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.055	0.035	33.903	0.223	0.223	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.067	-0.047	30.316	0.171	0.171	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.009	0.000	26.524	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.003	-0.007	22.168	0.167	0.167	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.047	-0.008	23.133	-0.135	-0.135	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.015	-0.007	16.496	-0.475	-0.475	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.038	-0.007	19.165	0.532	0.532	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.893	-0.943	14.761	-20.249	-20.249	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.015	-0.028	15.034	0.895	0.895	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.015	-0.007	14.614	-1.116	-1.116	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.946	-0.981	13.297	-21.655	-21.655	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.961	-0.978	11.687	-24.797	-24.797	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.025	-0.014	14.736	1.419	1.419	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.035	-0.024	18.316	-0.380	-0.380	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.753	-0.880	21.021	-13.026	-13.026	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.034	0.015	21.662	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.100	-0.061	23.127	0.346	0.346	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.066	-0.026	22.228	0.407	0.407	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.109	0.058	21.920	0.321	0.321	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.009	-0.001	23.924	0.468	0.468	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.903	0.949	27.376	11.099	11.099	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.832	-0.883	23.655	-12.827	-12.827	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.041	0.015	25.155	0.391	0.391	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.068	-0.058	28.570	0.631	0.631	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.896	0.955	30.758	9.988	9.988	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.798	0.909	28.093	10.971	10.971	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.020	0.026	29.143	0.134	0.134	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.031	0.017	32.980	0.235	0.235	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.041	0.009	35.451	-0.154	-0.154	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.038	-0.018	36.582	-0.155	-0.155	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.082	0.056	34.191	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.001	0.001	30.228	-0.229	-0.229	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.056	-0.042	31.974	-0.179	-0.179	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.081	-0.041	33.195	0.084	0.084	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.030	0.008	27.210	-0.173	-0.173	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.008	-0.017	29.041	0.098	0.098	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.900	0.943	25.545	11.419	11.419	0.000	0.000	0.000	0.000
56	A	56	MET	0	0.000	0.025	23.013	-0.533	-0.533	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.070	-0.026	20.551	0.129	0.129	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.045	0.021	16.988	-0.151	-0.151	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.023	0.023	13.388	-0.176	-0.176	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.934	0.952	7.964	33.540	33.540	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.020	-0.025	9.807	-2.840	-2.840	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.013	0.008	10.754	-0.664	-0.664	0.000	0.000	0.000	0.000
63	A	63	MET	0	0.000	0.018	9.527	-0.299	-0.299	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.071	0.044	12.880	0.060	0.060	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.092	-0.042	15.971	0.018	0.018	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.009	0.004	18.586	-0.229	-0.229	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.057	0.004	20.243	0.370	0.370	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.837	-0.897	24.077	-12.400	-12.400	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.001	-0.003	27.058	0.285	0.285	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.011	0.011	29.998	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.013	-0.011	31.556	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.028	-0.011	33.065	-0.110	-0.110	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.847	-0.939	33.170	-8.891	-8.891	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.012	0.009	28.800	-0.260	-0.260	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.920	-0.947	29.988	-9.578	-9.578	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.890	0.948	32.370	8.347	8.347	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.032	0.000	28.688	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.004	-0.011	26.777	-0.478	-0.478	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.053	-0.017	29.120	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.984	-0.998	31.794	-8.982	-8.982	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.052	-0.021	23.596	0.223	0.223	0.000	0.000	0.000	0.000
82	A	82	HIS	1	0.904	0.944	28.487	9.945	9.945	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.897	-0.950	29.114	-10.164	-10.164	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.041	-0.061	24.352	0.325	0.325	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.929	-0.953	20.707	-13.869	-13.869	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.034	0.006	18.965	-1.113	-1.113	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.019	0.019	16.483	0.887	0.887	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.023	0.004	19.507	-0.410	-0.410	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.021	-0.031	18.036	0.302	0.302	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.006	-0.008	21.149	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.080	-0.026	19.232	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ALA	-1	-0.941	-0.964	21.348	-13.127	-13.127	0.000	0.000	0.000	0.000

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