FMO DATABASE

FMODB ID: 5GLGZ

Calculation Name: 2EOD-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EOD

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BUZ4

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	66
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-308278.677029
FMO2-HF: Nuclear repulsion	282073.071689
FMO2-HF: Total energy	-26205.605341
FMO2-MP2: Total energy	-26277.31365

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:183:GLY)

Summations of interaction energy for fragment #1(A:183: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.
7.91	11.103	8.148	-6.388	-4.954	-0.081

Interaction energy analysis for fragmet #1(A:183:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.814 / q_NPA : 0.894

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	A	185	SER	0	0.045	0.026	3.857	2.994	3.698	-0.003	-0.261	-0.440	-0.001
4	A	186	GLY	0	0.078	0.060	3.222	10.592	11.288	0.004	-0.302	-0.398	-0.001
5	A	187	SER	0	-0.034	-0.018	1.840	-41.841	-41.641	7.688	-4.842	-3.046	-0.069
6	A	188	SER	0	0.007	-0.013	2.711	-11.243	-9.673	0.460	-0.976	-1.055	-0.010
7	A	189	GLY	0	0.034	0.028	4.596	7.393	7.416	-0.001	-0.007	-0.015	0.000
8	A	190	LYS	1	0.806	0.881	4.804	41.661	41.661	0.000	0.000	0.000	0.000
9	A	191	ARG	1	0.998	1.006	7.370	23.158	23.158	0.000	0.000	0.000	0.000
10	A	192	THR	0	0.055	0.020	11.172	-0.791	-0.791	0.000	0.000	0.000	0.000
11	A	193	GLN	0	0.002	-0.015	13.899	0.508	0.508	0.000	0.000	0.000	0.000
12	A	194	PRO	0	0.033	0.021	17.195	-0.080	-0.080	0.000	0.000	0.000	0.000
13	A	195	CYS	0	0.004	0.013	20.450	0.709	0.709	0.000	0.000	0.000	0.000
14	A	196	THR	0	0.027	-0.001	22.124	0.261	0.261	0.000	0.000	0.000	0.000
15	A	197	TYR	0	0.024	0.008	24.988	0.224	0.224	0.000	0.000	0.000	0.000
16	A	198	CYS	0	0.001	-0.001	23.206	0.143	0.143	0.000	0.000	0.000	0.000
17	A	199	THR	0	-0.031	0.000	25.353	0.162	0.162	0.000	0.000	0.000	0.000
18	A	200	LYS	1	0.978	0.986	21.278	13.911	13.911	0.000	0.000	0.000	0.000
19	A	201	GLU	-1	-0.940	-0.965	17.207	-16.830	-16.830	0.000	0.000	0.000	0.000
20	A	202	PHE	0	-0.004	0.005	15.804	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	203	VAL	0	0.000	0.004	9.166	-0.482	-0.482	0.000	0.000	0.000	0.000
22	A	204	PHE	0	0.016	-0.009	8.382	0.325	0.325	0.000	0.000	0.000	0.000
23	A	205	ASP	-1	-0.863	-0.900	9.455	-29.693	-29.693	0.000	0.000	0.000	0.000
24	A	206	THR	0	0.030	-0.001	11.821	1.338	1.338	0.000	0.000	0.000	0.000
25	A	207	ILE	0	-0.045	-0.015	14.240	1.303	1.303	0.000	0.000	0.000	0.000
26	A	208	GLN	0	0.041	0.013	15.855	1.042	1.042	0.000	0.000	0.000	0.000
27	A	209	SER	0	0.010	0.015	17.357	1.094	1.094	0.000	0.000	0.000	0.000
28	A	210	HIS	0	0.013	-0.020	18.341	0.636	0.636	0.000	0.000	0.000	0.000
29	A	211	GLN	0	-0.032	-0.022	20.058	0.305	0.305	0.000	0.000	0.000	0.000
30	A	212	TYR	0	0.026	0.017	22.589	0.753	0.753	0.000	0.000	0.000	0.000
31	A	213	GLN	0	0.002	0.012	21.130	0.772	0.772	0.000	0.000	0.000	0.000
32	A	214	CYS	0	-0.048	-0.005	23.682	0.402	0.402	0.000	0.000	0.000	0.000
33	A	215	PRO	0	-0.019	-0.001	25.156	0.282	0.282	0.000	0.000	0.000	0.000
34	A	216	ARG	1	0.952	0.954	28.055	10.270	10.270	0.000	0.000	0.000	0.000
35	A	217	LEU	0	-0.036	0.008	26.722	0.200	0.200	0.000	0.000	0.000	0.000
36	A	218	PRO	0	-0.028	-0.009	29.297	0.225	0.225	0.000	0.000	0.000	0.000
37	A	219	VAL	0	0.002	-0.009	31.599	-0.205	-0.205	0.000	0.000	0.000	0.000
38	A	220	ALA	0	0.035	0.011	34.003	0.228	0.228	0.000	0.000	0.000	0.000
39	A	221	CYS	0	0.008	0.026	37.374	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	222	PRO	0	0.008	0.007	38.473	0.118	0.118	0.000	0.000	0.000	0.000
41	A	223	ASN	0	0.004	-0.015	40.485	0.049	0.049	0.000	0.000	0.000	0.000
42	A	224	GLN	0	-0.033	-0.023	41.652	0.164	0.164	0.000	0.000	0.000	0.000
43	A	225	CYS	0	-0.022	0.026	44.465	0.082	0.082	0.000	0.000	0.000	0.000
44	A	226	GLY	0	0.051	0.027	45.426	0.149	0.149	0.000	0.000	0.000	0.000
45	A	227	VAL	0	-0.032	-0.016	41.601	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	228	GLY	0	0.022	0.024	41.459	-0.102	-0.102	0.000	0.000	0.000	0.000
47	A	229	THR	0	-0.069	-0.047	35.944	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	230	VAL	0	0.043	0.024	36.816	0.136	0.136	0.000	0.000	0.000	0.000
49	A	231	ALA	0	0.019	0.022	32.789	-0.230	-0.230	0.000	0.000	0.000	0.000
50	A	232	ARG	1	0.913	0.952	27.018	11.192	11.192	0.000	0.000	0.000	0.000
51	A	233	GLU	-1	-0.924	-0.987	31.121	-10.002	-10.002	0.000	0.000	0.000	0.000
52	A	234	ASP	-1	-0.852	-0.922	33.681	-8.539	-8.539	0.000	0.000	0.000	0.000
53	A	235	LEU	0	-0.049	-0.017	35.908	0.291	0.291	0.000	0.000	0.000	0.000
54	A	236	PRO	0	-0.007	-0.017	35.800	0.218	0.218	0.000	0.000	0.000	0.000
55	A	237	GLY	0	-0.016	0.002	38.844	0.191	0.191	0.000	0.000	0.000	0.000
56	A	238	HIS	0	0.038	-0.010	40.841	0.187	0.187	0.000	0.000	0.000	0.000
57	A	239	LEU	0	-0.041	-0.050	39.617	0.167	0.167	0.000	0.000	0.000	0.000
58	A	240	LYS	1	0.899	0.977	43.290	7.295	7.295	0.000	0.000	0.000	0.000
59	A	241	ASP	-1	-0.883	-0.954	45.536	-6.668	-6.668	0.000	0.000	0.000	0.000
60	A	242	SER	0	-0.013	0.008	45.159	0.033	0.033	0.000	0.000	0.000	0.000
61	A	243	CYS	0	-0.126	-0.063	44.931	0.034	0.034	0.000	0.000	0.000	0.000
62	A	244	ASN	0	-0.002	-0.008	46.899	0.076	0.076	0.000	0.000	0.000	0.000
63	A	245	THR	0	0.008	0.004	47.390	0.064	0.064	0.000	0.000	0.000	0.000
64	A	246	ALA	0	0.017	0.009	49.404	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	247	LEU	0	-0.055	-0.035	45.119	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	248	VAL	-1	-0.939	-0.951	48.644	-6.512	-6.512	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:183:GLY)