FMO DATABASE

FMODB ID: ZZ7NN

Calculation Name: 2EPB-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EPB

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TD26

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	68
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-362241.372827
FMO2-HF: Nuclear repulsion	335364.742043
FMO2-HF: Total energy	-26876.630785
FMO2-MP2: Total energy	-26955.334043

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:364:GLY)

Summations of interaction energy for fragment #1(A:364: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.
-194.654	-194.027	0.001	-0.218	-0.41	0

Interaction energy analysis for fragmet #1(A:364:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.907 / q_NPA : 0.943

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].
3	A	366	SER	0	-0.041	-0.018	3.831	-1.136	-0.509	0.001	-0.218	-0.410
4	A	367	GLY	0	0.058	0.010	6.416	1.396	1.396	0.000	0.000	0.000
5	A	368	SER	0	-0.047	-0.012	8.492	3.200	3.200	0.000	0.000	0.000
6	A	369	SER	0	-0.034	-0.014	10.052	-0.749	-0.749	0.000	0.000	0.000
7	A	370	GLY	0	0.029	0.018	12.297	-0.042	-0.042	0.000	0.000	0.000
8	A	371	ASN	0	-0.016	-0.009	8.927	-0.518	-0.518	0.000	0.000	0.000
9	A	372	PRO	0	-0.059	-0.026	4.829	1.289	1.289	0.000	0.000	0.000
10	A	373	ASP	-1	-0.885	-0.937	6.733	-34.645	-34.645	0.000	0.000	0.000
11	A	374	TYR	0	0.008	-0.011	9.661	0.294	0.294	0.000	0.000	0.000
12	A	375	VAL	0	0.059	0.038	10.192	1.294	1.294	0.000	0.000	0.000
13	A	376	GLU	-1	-0.948	-0.966	13.196	-15.060	-15.060	0.000	0.000	0.000
14	A	377	VAL	0	-0.010	-0.008	16.260	0.904	0.904	0.000	0.000	0.000
15	A	378	ASP	-1	-0.861	-0.907	18.814	-11.693	-11.693	0.000	0.000	0.000
16	A	379	ARG	1	0.807	0.878	22.495	11.935	11.935	0.000	0.000	0.000
17	A	380	ILE	0	0.041	0.036	21.676	-0.518	-0.518	0.000	0.000	0.000
18	A	381	LEU	0	-0.078	-0.039	23.891	0.579	0.579	0.000	0.000	0.000
19	A	382	GLU	-1	-0.916	-0.962	25.701	-9.841	-9.841	0.000	0.000	0.000
20	A	383	VAL	0	-0.001	0.007	24.569	-0.532	-0.532	0.000	0.000	0.000
21	A	384	ALA	0	-0.008	0.009	25.074	0.550	0.550	0.000	0.000	0.000
22	A	385	HIS	1	0.871	0.913	25.197	11.278	11.278	0.000	0.000	0.000
23	A	386	THR	0	0.002	0.012	24.177	0.754	0.754	0.000	0.000	0.000
24	A	387	LYS	1	0.812	0.895	26.119	10.697	10.697	0.000	0.000	0.000
25	A	388	ASP	-1	-0.773	-0.879	23.152	-12.956	-12.956	0.000	0.000	0.000
26	A	389	ALA	0	-0.071	-0.046	25.952	0.612	0.612	0.000	0.000	0.000
27	A	390	GLU	-1	-0.996	-0.975	23.578	-13.192	-13.192	0.000	0.000	0.000
28	A	391	THR	0	-0.054	-0.055	23.712	0.442	0.442	0.000	0.000	0.000
29	A	392	GLY	0	-0.057	-0.022	26.587	0.429	0.429	0.000	0.000	0.000
30	A	393	GLU	-1	-0.889	-0.929	22.620	-13.705	-13.705	0.000	0.000	0.000
31	A	394	GLU	-1	-0.948	-0.969	23.459	-13.016	-13.016	0.000	0.000	0.000
32	A	395	VAL	0	0.030	0.012	20.334	-0.471	-0.471	0.000	0.000	0.000
33	A	396	THR	0	-0.013	-0.009	22.469	0.612	0.612	0.000	0.000	0.000
34	A	397	HIS	0	0.023	0.025	19.246	-0.237	-0.237	0.000	0.000	0.000
35	A	398	TYR	0	-0.034	-0.059	20.245	1.142	1.142	0.000	0.000	0.000
36	A	399	LEU	0	-0.030	-0.005	20.324	-0.567	-0.567	0.000	0.000	0.000
37	A	400	VAL	0	0.015	0.011	16.914	0.649	0.649	0.000	0.000	0.000
38	A	401	LYS	1	0.839	0.921	20.089	12.184	12.184	0.000	0.000	0.000
39	A	402	TRP	0	0.068	0.029	13.974	0.304	0.304	0.000	0.000	0.000
40	A	403	CYS	0	-0.089	-0.054	20.134	0.443	0.443	0.000	0.000	0.000
41	A	404	SER	0	-0.017	-0.012	19.123	0.356	0.356	0.000	0.000	0.000
42	A	405	LEU	0	-0.017	0.007	15.960	-0.154	-0.154	0.000	0.000	0.000
43	A	406	PRO	0	-0.022	-0.008	20.586	0.610	0.610	0.000	0.000	0.000
44	A	407	TYR	0	0.031	-0.014	22.950	-0.256	-0.256	0.000	0.000	0.000
45	A	408	GLU	-1	-0.956	-0.972	24.943	-10.922	-10.922	0.000	0.000	0.000
46	A	409	GLU	-1	-0.979	-0.973	19.027	-15.194	-15.194	0.000	0.000	0.000
47	A	410	SER	0	-0.059	-0.024	20.070	-0.585	-0.585	0.000	0.000	0.000
48	A	411	THR	0	0.003	-0.007	16.685	0.270	0.270	0.000	0.000	0.000
49	A	412	TRP	0	-0.028	-0.026	19.676	0.204	0.204	0.000	0.000	0.000
50	A	413	GLU	-1	-0.862	-0.924	13.236	-21.527	-21.527	0.000	0.000	0.000
51	A	414	LEU	0	0.016	-0.004	14.924	1.308	1.308	0.000	0.000	0.000
52	A	415	GLU	-1	-0.866	-0.939	16.663	-14.638	-14.638	0.000	0.000	0.000
53	A	416	GLU	-1	-1.017	-0.993	13.455	-20.861	-20.861	0.000	0.000	0.000
54	A	417	ASP	-1	-0.922	-0.956	11.013	-26.335	-26.335	0.000	0.000	0.000
55	A	418	VAL	0	-0.061	-0.025	13.226	-0.056	-0.056	0.000	0.000	0.000
56	A	419	ASP	-1	-0.876	-0.942	14.662	-19.379	-19.379	0.000	0.000	0.000
57	A	420	PRO	0	0.029	0.011	16.760	1.245	1.245	0.000	0.000	0.000
58	A	421	ALA	0	-0.039	-0.036	19.525	0.924	0.924	0.000	0.000	0.000
59	A	422	LYS	1	0.939	0.963	18.590	15.499	15.499	0.000	0.000	0.000
60	A	423	VAL	0	0.044	0.035	20.721	0.647	0.647	0.000	0.000	0.000
61	A	424	LYS	1	0.858	0.931	23.362	13.076	13.076	0.000	0.000	0.000
62	A	425	GLU	-1	-0.951	-0.978	23.846	-12.214	-12.214	0.000	0.000	0.000
63	A	426	PHE	0	-0.024	-0.012	25.735	0.430	0.430	0.000	0.000	0.000
64	A	427	GLU	-1	-0.854	-0.939	27.310	-11.284	-11.284	0.000	0.000	0.000
65	A	428	SER	0	-0.059	-0.023	29.500	0.513	0.513	0.000	0.000	0.000
66	A	429	LEU	0	-0.069	-0.032	30.254	0.376	0.376	0.000	0.000	0.000
67	A	430	GLN	0	-0.128	-0.050	31.115	0.238	0.238	0.000	0.000	0.000
68	A	431	VAL	-1	-0.916	-0.948	33.535	-9.054	-9.054	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:364:GLY)