FMO DATABASE

FMODB ID: 4YQJN

Calculation Name: 2EGM-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EGM

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WV44

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	57
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-248401.575501
FMO2-HF: Nuclear repulsion	226175.997728
FMO2-HF: Total energy	-22225.577773
FMO2-MP2: Total energy	-22287.531993

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.
3.38	4.165	-0.005	-0.321	-0.458	0

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 : 0.860 / 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].
3	A	3	SER	0	0.047	0.007	3.833	0.114	0.899	-0.005	-0.321	-0.458
4	A	4	GLY	0	0.043	0.034	6.752	1.483	1.483	0.000	0.000	0.000
5	A	5	SER	0	-0.037	-0.015	10.258	1.383	1.383	0.000	0.000	0.000
6	A	6	SER	0	-0.020	-0.019	12.106	0.912	0.912	0.000	0.000	0.000
7	A	7	GLY	0	0.041	0.021	15.219	0.088	0.088	0.000	0.000	0.000
8	A	8	THR	0	0.004	0.009	18.828	0.171	0.171	0.000	0.000	0.000
9	A	9	PRO	0	0.005	0.007	22.538	-0.012	-0.012	0.000	0.000	0.000
10	A	10	GLY	0	0.046	0.021	24.610	0.427	0.427	0.000	0.000	0.000
11	A	11	ARG	1	0.912	0.956	26.996	10.134	10.134	0.000	0.000	0.000
12	A	12	GLY	0	0.012	-0.019	30.284	0.114	0.114	0.000	0.000	0.000
13	A	13	SER	0	-0.031	-0.012	32.787	0.168	0.168	0.000	0.000	0.000
14	A	14	ARG	1	0.961	0.993	34.478	8.444	8.444	0.000	0.000	0.000
15	A	15	VAL	0	0.056	0.041	36.030	-0.273	-0.273	0.000	0.000	0.000
16	A	16	THR	0	-0.038	-0.038	35.878	0.097	0.097	0.000	0.000	0.000
17	A	17	ASP	-1	-0.901	-0.948	38.126	-8.063	-8.063	0.000	0.000	0.000
18	A	18	GLN	0	0.002	-0.010	39.972	-0.023	-0.023	0.000	0.000	0.000
19	A	19	GLY	0	0.001	0.017	43.200	0.106	0.106	0.000	0.000	0.000
20	A	20	ILE	0	-0.022	-0.010	44.731	0.159	0.159	0.000	0.000	0.000
21	A	21	CYS	0	0.006	-0.016	46.515	-0.111	-0.111	0.000	0.000	0.000
22	A	22	PRO	0	0.022	0.013	45.313	0.169	0.169	0.000	0.000	0.000
23	A	23	LYS	1	0.929	0.959	46.610	6.837	6.837	0.000	0.000	0.000
24	A	24	HIS	1	0.767	0.803	51.313	6.164	6.164	0.000	0.000	0.000
25	A	25	GLN	0	0.015	0.010	50.214	0.043	0.043	0.000	0.000	0.000
26	A	26	GLU	-1	-0.834	-0.926	52.112	-5.892	-5.892	0.000	0.000	0.000
27	A	27	ALA	0	-0.014	-0.009	49.433	-0.131	-0.131	0.000	0.000	0.000
28	A	28	LEU	0	-0.053	-0.012	43.811	0.129	0.129	0.000	0.000	0.000
29	A	29	LYS	1	0.887	0.937	46.298	6.134	6.134	0.000	0.000	0.000
30	A	30	LEU	0	-0.018	-0.006	46.982	0.111	0.111	0.000	0.000	0.000
31	A	31	PHE	0	0.060	0.037	38.963	-0.056	-0.056	0.000	0.000	0.000
32	A	32	CYS	-1	-0.822	-0.786	44.439	-6.736	-6.736	0.000	0.000	0.000
33	A	33	GLU	-1	-0.907	-0.961	42.738	-7.396	-7.396	0.000	0.000	0.000
34	A	34	VAL	0	-0.056	-0.052	43.596	0.015	0.015	0.000	0.000	0.000
35	A	35	ASP	-1	-0.826	-0.959	43.184	-6.955	-6.955	0.000	0.000	0.000
36	A	36	GLU	-1	-0.982	-0.975	37.373	-8.657	-8.657	0.000	0.000	0.000
37	A	37	GLU	-1	-0.918	-0.956	39.377	-7.263	-7.263	0.000	0.000	0.000
38	A	38	ALA	0	0.047	0.028	41.545	0.172	0.172	0.000	0.000	0.000
39	A	39	ILE	0	-0.048	-0.038	43.201	0.127	0.127	0.000	0.000	0.000
40	A	40	CYS	0	-0.040	-0.060	46.970	0.072	0.072	0.000	0.000	0.000
41	A	41	VAL	0	0.044	0.010	50.141	0.026	0.026	0.000	0.000	0.000
42	A	42	VAL	0	0.055	0.015	53.458	0.055	0.055	0.000	0.000	0.000
43	A	43	CYS	-1	-0.760	-0.758	50.245	-6.291	-6.291	0.000	0.000	0.000
44	A	44	ARG	1	1.015	1.021	51.264	5.912	5.912	0.000	0.000	0.000
45	A	45	GLU	-1	-0.891	-0.948	52.757	-5.407	-5.407	0.000	0.000	0.000
46	A	46	SER	0	-0.041	-0.017	54.514	0.158	0.158	0.000	0.000	0.000
47	A	47	ARG	1	0.963	0.965	54.743	5.254	5.254	0.000	0.000	0.000
48	A	48	SER	0	-0.043	-0.015	51.473	0.001	0.001	0.000	0.000	0.000
49	A	49	HIS	1	0.826	0.859	46.354	6.675	6.675	0.000	0.000	0.000
50	A	50	LYS	1	0.772	0.916	51.261	5.486	5.486	0.000	0.000	0.000
51	A	51	GLN	0	-0.041	-0.040	53.677	-0.029	-0.029	0.000	0.000	0.000
52	A	52	HIS	1	0.822	0.905	47.744	6.548	6.548	0.000	0.000	0.000
53	A	53	SER	0	0.034	0.025	47.474	0.148	0.148	0.000	0.000	0.000
54	A	54	VAL	0	-0.034	-0.010	47.163	-0.116	-0.116	0.000	0.000	0.000
55	A	55	VAL	0	0.021	0.028	43.886	0.167	0.167	0.000	0.000	0.000
56	A	56	PRO	0	-0.070	-0.048	46.734	-0.007	-0.007	0.000	0.000	0.000
57	A	57	LEU	-1	-0.913	-0.939	41.448	-7.405	-7.405	0.000	0.000	0.000

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