FMO DATABASE

FMODB ID: G8MY1

Calculation Name: 2IL5-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IL5

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2025-10-04

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	164
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1770859.212997
FMO2-HF: Nuclear repulsion	1701366.320058
FMO2-HF: Total energy	-69492.892939
FMO2-MP2: Total energy	-69693.196397

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:5:ASN)

Summations of interaction energy for fragment #1(A:5:ASN)

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.
-170.256	-160.65	8.608	-7.074	-11.139	-0.027

Interaction energy analysis for fragmet #1(A:5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.858 / q_NPA : 0.916

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	7	GLU	-1	-0.874	-0.928	2.140	-37.367	-34.275	4.282	-2.864	-4.510	0.018
4	A	8	ASN	0	-0.063	-0.036	2.370	-16.520	-11.867	4.059	-3.497	-5.215	-0.043
5	A	9	GLU	-1	-0.843	-0.910	4.270	-25.225	-25.067	0.001	-0.047	-0.111	0.000
122	A	126	GLU	-1	-0.865	-0.911	3.948	-71.527	-71.077	0.003	-0.173	-0.280	-0.001
123	A	127	LYS	1	0.855	0.934	2.749	41.379	42.173	0.258	-0.293	-0.759	0.000
124	A	128	GLU	-1	-0.834	-0.894	3.585	-31.405	-30.946	0.005	-0.200	-0.264	-0.001
6	A	10	HIS	0	0.029	-0.001	8.075	-0.588	-0.588	0.000	0.000	0.000	0.000
7	A	11	VAL	0	-0.080	-0.036	10.698	1.229	1.229	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.851	-0.901	13.767	-19.973	-19.973	0.000	0.000	0.000	0.000
9	A	13	VAL	0	-0.031	-0.022	16.923	0.441	0.441	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.919	-0.951	20.209	-13.797	-13.797	0.000	0.000	0.000	0.000
11	A	15	ILE	0	-0.062	-0.038	23.562	0.276	0.276	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.834	-0.889	26.710	-9.777	-9.777	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.769	0.865	30.196	10.717	10.717	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.005	0.015	32.942	0.118	0.118	0.000	0.000	0.000	0.000
15	A	19	TYR	0	0.013	-0.008	31.922	0.227	0.227	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.811	0.881	38.208	7.656	7.656	0.000	0.000	0.000	0.000
17	A	21	PHE	0	0.040	0.018	38.175	0.178	0.178	0.000	0.000	0.000	0.000
18	A	22	SER	0	0.074	0.039	39.921	-0.132	-0.132	0.000	0.000	0.000	0.000
19	A	23	PRO	0	0.054	0.015	36.377	-0.142	-0.142	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.898	-0.926	36.082	-8.010	-8.010	0.000	0.000	0.000	0.000
21	A	25	LEU	0	0.001	-0.002	37.070	-0.190	-0.190	0.000	0.000	0.000	0.000
22	A	26	VAL	0	-0.026	-0.016	32.470	-0.164	-0.164	0.000	0.000	0.000	0.000
23	A	27	TYR	0	0.045	0.031	30.987	-0.419	-0.419	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.900	-0.932	32.649	-8.686	-8.686	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.035	-0.013	33.367	-0.193	-0.193	0.000	0.000	0.000	0.000
26	A	30	TRP	0	0.024	-0.002	24.358	-0.535	-0.535	0.000	0.000	0.000	0.000
27	A	31	THR	0	-0.025	-0.029	28.927	-0.314	-0.314	0.000	0.000	0.000	0.000
28	A	32	LYS	1	0.907	0.942	31.326	8.899	8.899	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.887	0.935	31.598	9.295	9.295	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.845	-0.921	32.677	-9.115	-9.115	0.000	0.000	0.000	0.000
31	A	35	LEU	0	0.050	0.036	34.509	0.173	0.173	0.000	0.000	0.000	0.000
32	A	36	LEU	0	0.050	0.037	27.901	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.881	0.942	30.376	9.276	9.276	0.000	0.000	0.000	0.000
34	A	38	GLN	0	-0.093	-0.067	31.817	0.176	0.176	0.000	0.000	0.000	0.000
35	A	39	TRP	0	-0.048	-0.044	27.285	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	40	PHE	0	0.051	0.039	22.474	-0.250	-0.250	0.000	0.000	0.000	0.000
37	A	41	MET	0	0.005	-0.020	20.363	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	42	THR	0	-0.068	-0.053	25.172	0.063	0.063	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.057	-0.038	28.471	0.324	0.324	0.000	0.000	0.000	0.000
40	A	44	ALA	0	0.078	0.036	32.282	0.029	0.029	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.887	0.942	35.364	8.448	8.448	0.000	0.000	0.000	0.000
42	A	46	THR	0	-0.057	-0.029	30.416	0.243	0.243	0.000	0.000	0.000	0.000
43	A	47	ASN	0	0.009	0.005	29.744	0.112	0.112	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.828	0.915	29.888	10.629	10.629	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.846	-0.921	29.429	-10.839	-10.839	0.000	0.000	0.000	0.000
46	A	50	ILE	0	-0.045	-0.013	28.783	-0.287	-0.287	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.921	-0.949	28.204	-11.013	-11.013	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.024	-0.014	27.868	-0.458	-0.458	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.883	-0.909	28.133	-10.230	-10.230	0.000	0.000	0.000	0.000
50	A	54	VAL	0	-0.029	-0.005	28.262	-0.383	-0.383	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.855	0.899	28.842	10.908	10.908	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.785	-0.874	26.375	-11.874	-11.874	0.000	0.000	0.000	0.000
53	A	57	GLY	0	-0.037	-0.018	23.713	0.238	0.238	0.000	0.000	0.000	0.000
54	A	58	GLY	0	-0.041	-0.006	24.571	-0.160	-0.160	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.848	0.912	21.867	13.867	13.867	0.000	0.000	0.000	0.000
56	A	60	TYR	0	-0.037	-0.039	20.171	0.944	0.944	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.819	0.892	23.219	11.805	11.805	0.000	0.000	0.000	0.000
58	A	62	ILE	0	0.007	0.017	24.280	0.757	0.757	0.000	0.000	0.000	0.000
59	A	63	VAL	0	-0.006	0.003	24.692	-0.570	-0.570	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.733	-0.816	26.277	-11.077	-11.077	0.000	0.000	0.000	0.000
61	A	65	GLN	0	-0.063	-0.038	27.589	-0.110	-0.110	0.000	0.000	0.000	0.000
62	A	66	GLN	0	-0.007	0.002	25.414	0.034	0.034	0.000	0.000	0.000	0.000
63	A	67	ARG	1	0.960	0.965	28.860	10.048	10.048	0.000	0.000	0.000	0.000
64	A	68	ASN	0	-0.015	-0.033	29.387	-0.419	-0.419	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.052	0.044	30.475	-0.169	-0.169	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.937	0.975	25.455	12.049	12.049	0.000	0.000	0.000	0.000
67	A	71	VAL	0	-0.003	-0.015	25.513	0.338	0.338	0.000	0.000	0.000	0.000
68	A	72	ASN	0	0.000	0.014	20.823	-0.489	-0.489	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.008	-0.011	21.413	0.707	0.707	0.000	0.000	0.000	0.000
70	A	74	ILE	0	0.000	0.004	19.729	-0.832	-0.832	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.831	-0.915	19.313	-14.160	-14.160	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.045	0.032	18.752	-0.996	-0.996	0.000	0.000	0.000	0.000
73	A	77	ILE	0	-0.025	-0.022	19.323	0.858	0.858	0.000	0.000	0.000	0.000
74	A	78	TYR	0	0.055	0.023	21.129	-0.348	-0.348	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.948	-0.995	18.302	-17.243	-17.243	0.000	0.000	0.000	0.000
76	A	80	SER	0	-0.082	-0.049	22.566	0.317	0.317	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.060	-0.028	25.627	-0.169	-0.169	0.000	0.000	0.000	0.000
78	A	82	VAL	0	0.016	0.024	28.965	0.320	0.320	0.000	0.000	0.000	0.000
79	A	83	MET	0	0.000	-0.018	31.775	0.052	0.052	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.876	-0.959	34.838	-8.563	-8.563	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.938	-0.942	32.139	-9.607	-9.607	0.000	0.000	0.000	0.000
82	A	86	TYR	0	0.019	-0.011	23.397	-0.474	-0.474	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.021	-0.010	25.152	0.120	0.120	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.807	0.925	17.807	16.547	16.547	0.000	0.000	0.000	0.000
85	A	89	MET	0	-0.020	-0.018	21.201	0.499	0.499	0.000	0.000	0.000	0.000
86	A	90	THR	0	0.005	0.009	16.084	-0.102	-0.102	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.016	0.010	16.304	1.246	1.246	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.037	0.029	14.390	-1.588	-1.588	0.000	0.000	0.000	0.000
89	A	93	MET	0	-0.029	-0.014	14.658	1.307	1.307	0.000	0.000	0.000	0.000
90	A	94	PRO	0	0.004	-0.008	13.422	-1.663	-1.663	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.009	0.028	13.192	0.233	0.233	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.032	-0.030	9.005	-2.329	-2.329	0.000	0.000	0.000	0.000
93	A	97	SER	0	-0.134	-0.089	8.536	-0.519	-0.519	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.836	-0.904	9.216	-22.347	-22.347	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.031	-0.022	8.344	-4.737	-4.737	0.000	0.000	0.000	0.000
96	A	100	GLN	0	0.001	0.002	9.599	3.943	3.943	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.786	-0.845	12.031	-26.055	-26.055	0.000	0.000	0.000	0.000
98	A	102	VAL	0	-0.058	-0.032	13.664	1.174	1.174	0.000	0.000	0.000	0.000
99	A	103	ILE	0	-0.003	-0.002	16.285	0.047	0.047	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.849	-0.925	19.427	-16.288	-16.288	0.000	0.000	0.000	0.000
101	A	105	VAL	0	-0.022	-0.021	22.276	0.036	0.036	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.881	-0.939	25.810	-10.861	-10.861	0.000	0.000	0.000	0.000
103	A	107	PHE	0	-0.052	-0.040	29.048	0.041	0.041	0.000	0.000	0.000	0.000
104	A	108	PHE	0	0.052	0.036	30.790	0.316	0.316	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.919	-0.966	35.279	-7.779	-7.779	0.000	0.000	0.000	0.000
106	A	110	ARG	1	0.852	0.926	38.214	8.144	8.144	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.913	-0.947	41.126	-6.989	-6.989	0.000	0.000	0.000	0.000
108	A	112	THR	0	-0.101	-0.075	42.658	0.019	0.019	0.000	0.000	0.000	0.000
109	A	113	GLY	0	-0.058	-0.008	42.702	0.107	0.107	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.062	0.024	41.372	0.008	0.008	0.000	0.000	0.000	0.000
111	A	115	THR	0	-0.014	-0.002	35.489	-0.139	-0.139	0.000	0.000	0.000	0.000
112	A	116	GLN	0	-0.086	-0.067	33.300	0.142	0.142	0.000	0.000	0.000	0.000
113	A	117	MET	0	-0.029	0.014	28.467	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	118	LEU	0	0.008	0.000	28.274	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	119	PHE	0	0.007	-0.003	21.576	-0.232	-0.232	0.000	0.000	0.000	0.000
116	A	120	TYR	0	0.027	-0.013	17.130	-0.513	-0.513	0.000	0.000	0.000	0.000
117	A	121	TYR	0	-0.031	-0.038	15.332	-0.169	-0.169	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.913	0.956	12.772	21.138	21.138	0.000	0.000	0.000	0.000
119	A	123	SER	0	-0.012	-0.004	11.968	-0.701	-0.701	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.005	0.002	5.098	-1.583	-1.583	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.027	0.020	8.144	1.086	1.086	0.000	0.000	0.000	0.000
125	A	129	ARG	1	0.932	0.945	6.182	27.056	27.056	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.917	0.941	7.348	21.994	21.994	0.000	0.000	0.000	0.000
127	A	131	PHE	0	0.021	0.040	7.258	1.296	1.296	0.000	0.000	0.000	0.000
128	A	132	THR	0	-0.031	-0.043	8.600	-0.644	-0.644	0.000	0.000	0.000	0.000
129	A	133	ASN	0	0.015	-0.018	10.602	-1.894	-1.894	0.000	0.000	0.000	0.000
130	A	134	LEU	0	-0.039	-0.004	11.602	-0.083	-0.083	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.761	-0.853	11.809	-19.061	-19.061	0.000	0.000	0.000	0.000
132	A	136	TYR	0	-0.005	-0.019	6.157	-0.114	-0.114	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.959	0.979	10.378	15.862	15.862	0.000	0.000	0.000	0.000
134	A	138	GLN	0	-0.038	-0.020	13.404	0.196	0.196	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.897	0.933	7.718	30.540	30.540	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.843	0.907	9.654	25.482	25.482	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.757	0.873	12.878	15.483	15.483	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.897	-0.964	15.755	-16.749	-16.749	0.000	0.000	0.000	0.000
139	A	143	TYR	0	-0.032	-0.032	12.671	1.074	1.074	0.000	0.000	0.000	0.000
140	A	144	HIS	0	-0.002	-0.014	15.554	0.513	0.513	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.787	-0.865	17.496	-13.848	-13.848	0.000	0.000	0.000	0.000
142	A	146	ALA	0	-0.025	-0.013	18.345	0.705	0.705	0.000	0.000	0.000	0.000
143	A	147	MET	0	-0.011	0.001	16.699	0.486	0.486	0.000	0.000	0.000	0.000
144	A	148	VAL	0	0.018	0.015	19.923	0.567	0.567	0.000	0.000	0.000	0.000
145	A	149	HIS	0	-0.024	-0.014	22.918	0.586	0.586	0.000	0.000	0.000	0.000
146	A	150	GLY	0	-0.007	-0.008	23.024	0.474	0.474	0.000	0.000	0.000	0.000
147	A	151	PHE	0	0.004	-0.009	19.489	0.345	0.345	0.000	0.000	0.000	0.000
148	A	152	GLU	-1	-0.826	-0.894	24.968	-10.605	-10.605	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.025	-0.008	27.326	0.419	0.419	0.000	0.000	0.000	0.000
150	A	154	MET	0	-0.064	-0.006	22.856	0.301	0.301	0.000	0.000	0.000	0.000
151	A	155	PHE	0	0.033	0.008	25.121	0.377	0.377	0.000	0.000	0.000	0.000
152	A	156	ASP	-1	-0.870	-0.929	30.488	-9.640	-9.640	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.923	0.976	30.677	10.853	10.853	0.000	0.000	0.000	0.000
154	A	158	MET	0	-0.006	-0.002	31.278	0.213	0.213	0.000	0.000	0.000	0.000
155	A	159	TYR	0	-0.048	-0.032	33.373	0.300	0.300	0.000	0.000	0.000	0.000
156	A	160	HIS	0	-0.053	-0.047	36.275	0.498	0.498	0.000	0.000	0.000	0.000
157	A	161	VAL	0	-0.048	-0.004	34.774	0.240	0.240	0.000	0.000	0.000	0.000
158	A	162	ILE	0	0.035	0.029	35.053	0.199	0.199	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.787	-0.859	38.978	-7.308	-7.308	0.000	0.000	0.000	0.000
160	A	164	THR	0	-0.072	-0.061	41.155	0.262	0.262	0.000	0.000	0.000	0.000
161	A	165	SER	0	-0.049	-0.030	41.104	0.094	0.094	0.000	0.000	0.000	0.000
162	A	166	THR	0	-0.028	-0.012	42.997	0.135	0.135	0.000	0.000	0.000	0.000
163	A	167	GLN	0	-0.124	-0.065	45.192	0.206	0.206	0.000	0.000	0.000	0.000
164	A	168	GLN	-1	-0.967	-0.954	46.280	-6.741	-6.741	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASN)