FMO DATABASE

FMODB ID: ZZ7YN

Calculation Name: 2E5G-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2E5G

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H6E5

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	94
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-554912.397369
FMO2-HF: Nuclear repulsion	520183.293021
FMO2-HF: Total energy	-34729.104348
FMO2-MP2: Total energy	-34830.740701

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:58:GLY)

Summations of interaction energy for fragment #1(A:58: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.
-41.178	-39.659	7.377	-5.079	-3.818	-0.057

Interaction energy analysis for fragmet #1(A:58:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.808 / q_NPA : 0.890

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	60	SER	0	0.024	0.006	2.863	-16.475	-14.475	0.124	-1.257	-0.867	-0.010
5	A	62	SER	0	-0.072	-0.052	1.942	-37.755	-38.341	7.254	-3.755	-2.914	-0.047
6	A	63	SER	0	0.014	0.014	4.330	4.221	4.326	-0.001	-0.067	-0.037	0.000
4	A	61	GLY	0	0.082	0.057	5.399	0.272	0.272	0.000	0.000	0.000	0.000
7	A	64	GLY	0	0.040	0.016	6.799	-3.565	-3.565	0.000	0.000	0.000	0.000
8	A	65	LEU	0	-0.055	-0.024	7.870	3.454	3.454	0.000	0.000	0.000	0.000
9	A	66	ARG	1	0.922	0.952	10.181	18.059	18.059	0.000	0.000	0.000	0.000
10	A	67	SER	0	0.004	0.005	12.631	1.181	1.181	0.000	0.000	0.000	0.000
11	A	68	VAL	0	-0.025	-0.006	12.350	-2.363	-2.363	0.000	0.000	0.000	0.000
12	A	69	PHE	0	-0.036	-0.020	14.178	1.250	1.250	0.000	0.000	0.000	0.000
13	A	70	VAL	0	0.039	0.016	16.124	-0.435	-0.435	0.000	0.000	0.000	0.000
14	A	71	SER	0	-0.020	-0.033	19.207	0.589	0.589	0.000	0.000	0.000	0.000
15	A	72	GLY	0	-0.012	-0.008	21.929	-0.280	-0.280	0.000	0.000	0.000	0.000
16	A	73	PHE	0	0.006	0.019	23.551	0.126	0.126	0.000	0.000	0.000	0.000
17	A	74	PRO	0	0.016	0.015	26.701	0.181	0.181	0.000	0.000	0.000	0.000
18	A	75	ARG	1	0.976	0.965	30.533	8.461	8.461	0.000	0.000	0.000	0.000
19	A	76	GLY	0	0.009	0.003	33.052	0.198	0.198	0.000	0.000	0.000	0.000
20	A	77	VAL	0	-0.038	-0.002	27.363	0.044	0.044	0.000	0.000	0.000	0.000
21	A	78	ASP	-1	-0.808	-0.903	30.244	-10.164	-10.164	0.000	0.000	0.000	0.000
22	A	79	SER	0	0.019	-0.009	26.846	-0.309	-0.309	0.000	0.000	0.000	0.000
23	A	80	ALA	0	0.008	0.025	27.098	-0.444	-0.444	0.000	0.000	0.000	0.000
24	A	81	GLN	0	0.061	0.016	28.782	-0.237	-0.237	0.000	0.000	0.000	0.000
25	A	82	LEU	0	-0.024	-0.016	23.751	-0.311	-0.311	0.000	0.000	0.000	0.000
26	A	83	SER	0	-0.005	-0.024	24.270	-0.649	-0.649	0.000	0.000	0.000	0.000
27	A	84	GLU	-1	-0.949	-0.971	25.013	-10.553	-10.553	0.000	0.000	0.000	0.000
28	A	85	TYR	0	-0.019	-0.011	22.099	-0.087	-0.087	0.000	0.000	0.000	0.000
29	A	86	PHE	0	-0.005	-0.026	19.396	-0.442	-0.442	0.000	0.000	0.000	0.000
30	A	87	LEU	0	0.008	0.000	21.763	-0.601	-0.601	0.000	0.000	0.000	0.000
31	A	88	ALA	0	-0.052	-0.007	23.951	0.078	0.078	0.000	0.000	0.000	0.000
32	A	89	PHE	0	-0.027	-0.018	18.650	-0.204	-0.204	0.000	0.000	0.000	0.000
33	A	90	GLY	0	0.014	0.004	19.682	-0.642	-0.642	0.000	0.000	0.000	0.000
34	A	91	PRO	0	0.007	0.006	20.334	0.252	0.252	0.000	0.000	0.000	0.000
35	A	92	VAL	0	0.004	0.005	20.555	-0.891	-0.891	0.000	0.000	0.000	0.000
36	A	93	ALA	0	-0.025	-0.008	20.833	0.587	0.587	0.000	0.000	0.000	0.000
37	A	94	SER	0	0.012	-0.017	21.920	0.932	0.932	0.000	0.000	0.000	0.000
38	A	95	VAL	0	-0.029	-0.003	21.771	-0.841	-0.841	0.000	0.000	0.000	0.000
39	A	96	VAL	0	0.020	0.018	22.118	0.654	0.654	0.000	0.000	0.000	0.000
40	A	97	MET	0	-0.023	-0.009	22.934	-0.559	-0.559	0.000	0.000	0.000	0.000
41	A	98	ASP	-1	-0.816	-0.902	25.348	-10.873	-10.873	0.000	0.000	0.000	0.000
42	A	99	LYS	1	0.899	0.924	27.034	10.013	10.013	0.000	0.000	0.000	0.000
43	A	100	ASP	-1	-0.878	-0.912	30.388	-9.571	-9.571	0.000	0.000	0.000	0.000
44	A	101	LYS	1	0.816	0.895	29.596	9.888	9.888	0.000	0.000	0.000	0.000
45	A	102	GLY	0	0.016	0.031	28.539	0.200	0.200	0.000	0.000	0.000	0.000
46	A	103	VAL	0	-0.006	-0.012	24.990	0.014	0.014	0.000	0.000	0.000	0.000
47	A	104	PHE	0	-0.039	-0.013	20.712	-0.469	-0.469	0.000	0.000	0.000	0.000
48	A	105	ALA	0	0.058	0.017	21.486	0.577	0.577	0.000	0.000	0.000	0.000
49	A	106	ILE	0	-0.054	-0.015	16.906	-1.043	-1.043	0.000	0.000	0.000	0.000
50	A	107	VAL	0	0.004	0.010	17.972	0.866	0.866	0.000	0.000	0.000	0.000
51	A	108	GLU	-1	-0.879	-0.943	17.047	-18.208	-18.208	0.000	0.000	0.000	0.000
52	A	109	MET	0	-0.015	0.002	16.053	0.954	0.954	0.000	0.000	0.000	0.000
53	A	110	GLY	0	0.011	0.014	17.581	-0.384	-0.384	0.000	0.000	0.000	0.000
54	A	111	ASP	-1	-0.890	-0.949	16.590	-17.396	-17.396	0.000	0.000	0.000	0.000
55	A	112	VAL	0	-0.005	-0.019	9.931	-0.293	-0.293	0.000	0.000	0.000	0.000
56	A	113	GLY	0	0.015	0.012	12.445	-1.165	-1.165	0.000	0.000	0.000	0.000
57	A	114	ALA	0	0.049	0.027	14.113	0.003	0.003	0.000	0.000	0.000	0.000
58	A	115	ARG	1	0.853	0.933	6.580	37.987	37.987	0.000	0.000	0.000	0.000
59	A	116	GLU	-1	-0.834	-0.935	7.598	-39.812	-39.812	0.000	0.000	0.000	0.000
60	A	117	ALA	0	-0.005	0.001	11.595	0.096	0.096	0.000	0.000	0.000	0.000
61	A	118	VAL	0	-0.023	-0.001	14.935	0.813	0.813	0.000	0.000	0.000	0.000
62	A	119	LEU	0	-0.036	-0.029	8.723	0.149	0.149	0.000	0.000	0.000	0.000
63	A	120	SER	0	-0.055	-0.015	12.756	-0.331	-0.331	0.000	0.000	0.000	0.000
64	A	121	GLN	0	-0.033	-0.025	14.155	1.133	1.133	0.000	0.000	0.000	0.000
65	A	122	SER	0	-0.010	0.007	16.877	-0.447	-0.447	0.000	0.000	0.000	0.000
66	A	123	GLN	0	-0.019	-0.027	19.275	0.231	0.231	0.000	0.000	0.000	0.000
67	A	124	HIS	0	0.035	0.042	16.164	0.859	0.859	0.000	0.000	0.000	0.000
68	A	125	SER	0	-0.067	-0.048	21.537	0.324	0.324	0.000	0.000	0.000	0.000
69	A	126	LEU	0	0.014	0.021	25.099	0.073	0.073	0.000	0.000	0.000	0.000
70	A	127	GLY	0	0.043	0.014	27.208	0.314	0.314	0.000	0.000	0.000	0.000
71	A	128	GLY	0	-0.004	0.001	29.401	0.318	0.318	0.000	0.000	0.000	0.000
72	A	129	HIS	0	0.003	0.007	28.523	-0.321	-0.321	0.000	0.000	0.000	0.000
73	A	130	ARG	1	0.968	0.977	22.755	12.555	12.555	0.000	0.000	0.000	0.000
74	A	131	LEU	0	0.021	0.024	21.575	0.105	0.105	0.000	0.000	0.000	0.000
75	A	132	ARG	1	0.904	0.948	18.009	14.822	14.822	0.000	0.000	0.000	0.000
76	A	133	VAL	0	0.017	0.014	15.243	-0.342	-0.342	0.000	0.000	0.000	0.000
77	A	134	ARG	1	0.885	0.942	12.569	20.210	20.210	0.000	0.000	0.000	0.000
78	A	135	PRO	0	0.090	0.048	7.980	1.678	1.678	0.000	0.000	0.000	0.000
79	A	136	ARG	1	0.887	0.924	9.419	22.866	22.866	0.000	0.000	0.000	0.000
80	A	137	GLU	-1	-0.923	-0.927	6.336	-41.979	-41.979	0.000	0.000	0.000	0.000
81	A	138	GLN	0	0.075	0.009	9.926	2.664	2.664	0.000	0.000	0.000	0.000
82	A	139	LYS	1	0.872	0.932	12.104	19.045	19.045	0.000	0.000	0.000	0.000
83	A	140	GLU	-1	-0.904	-0.930	9.046	-29.132	-29.132	0.000	0.000	0.000	0.000
84	A	141	PHE	0	-0.011	-0.008	8.790	2.055	2.055	0.000	0.000	0.000	0.000
85	A	142	GLN	0	0.030	0.025	9.541	-2.679	-2.679	0.000	0.000	0.000	0.000
86	A	143	SER	0	-0.011	-0.023	10.603	1.955	1.955	0.000	0.000	0.000	0.000
87	A	144	PRO	0	0.026	0.017	11.126	-1.707	-1.707	0.000	0.000	0.000	0.000
88	A	145	ALA	0	0.002	0.011	9.538	1.145	1.145	0.000	0.000	0.000	0.000
89	A	146	SER	0	-0.021	-0.008	11.583	-0.682	-0.682	0.000	0.000	0.000	0.000
90	A	147	LYS	1	0.951	0.960	14.034	19.461	19.461	0.000	0.000	0.000	0.000
91	A	148	SER	0	0.026	0.017	14.864	-0.837	-0.837	0.000	0.000	0.000	0.000
92	A	149	PRO	0	-0.048	-0.017	15.802	0.254	0.254	0.000	0.000	0.000	0.000
93	A	150	LYS	1	0.859	0.918	18.495	12.419	12.419	0.000	0.000	0.000	0.000
94	A	151	GLY	-1	-0.806	-0.888	22.043	-12.285	-12.285	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:58:GLY)