FMO DATABASE

FMODB ID: 7M84K

Calculation Name: 3AAI-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3AAI

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHL1

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	151
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-448112.447662
FMO2-HF: Nuclear repulsion	416100.439656
FMO2-HF: Total energy	-32012.008006
FMO2-MP2: Total energy	-32103.476316

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:7:HIS)

Summations of interaction energy for fragment #1(A:7:HIS)

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.
6.108	7.426	-0.005	-0.73	-0.584	0.004

Interaction energy analysis for fragmet #1(A:7:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.166 / q_NPA : 0.046

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].
4	A	8	LEU	0	-0.120	0.095	4.485	-0.160	0.129	0.000	-0.140	-0.149	0.000
5	A	9	ASP	0	0.109	-0.116	3.803	-2.863	-1.834	-0.005	-0.590	-0.435	0.004
6	A	9	ASP	-1	-0.898	-0.791	6.958	-1.112	-1.112	0.000	0.000	0.000	0.000
7	A	10	PRO	0	-0.012	-0.137	5.767	0.382	0.382	0.000	0.000	0.000	0.000
8	A	11	LYS	0	0.070	-0.018	7.804	0.226	0.226	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.782	1.019	11.351	0.872	0.872	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.093	-0.097	9.490	0.184	0.184	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.051	0.128	8.519	0.016	0.016	0.000	0.000	0.000	0.000
12	A	13	ARG	0	0.106	-0.079	8.546	0.308	0.308	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.842	1.054	5.408	2.871	2.871	0.000	0.000	0.000	0.000
14	A	14	GLU	0	0.010	-0.132	9.602	0.171	0.171	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.894	-0.785	11.646	-0.887	-0.887	0.000	0.000	0.000	0.000
16	A	15	GLU	0	0.106	-0.092	12.732	0.081	0.081	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.886	-0.780	14.001	-0.275	-0.275	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.107	-0.113	12.552	0.101	0.101	0.000	0.000	0.000	0.000
19	A	16	ALA	0	-0.066	0.114	11.894	0.000	0.000	0.000	0.000	0.000	0.000
20	A	17	ARG	0	0.091	-0.095	13.638	0.092	0.092	0.000	0.000	0.000	0.000
21	A	17	ARG	1	0.844	1.058	12.497	0.547	0.547	0.000	0.000	0.000	0.000
22	A	18	ARG	0	0.075	-0.093	15.167	0.052	0.052	0.000	0.000	0.000	0.000
23	A	18	ARG	1	0.870	1.074	17.074	0.329	0.329	0.000	0.000	0.000	0.000
24	A	19	ARG	0	0.043	-0.132	17.535	0.031	0.031	0.000	0.000	0.000	0.000
25	A	19	ARG	1	0.840	1.031	16.854	0.164	0.164	0.000	0.000	0.000	0.000
26	A	20	LEU	0	0.042	-0.099	17.238	0.044	0.044	0.000	0.000	0.000	0.000
27	A	20	LEU	0	-0.048	0.115	14.468	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	21	LEU	0	0.099	-0.079	18.511	0.032	0.032	0.000	0.000	0.000	0.000
29	A	21	LEU	0	-0.108	0.090	19.620	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	22	SER	0	0.024	-0.097	20.766	0.017	0.017	0.000	0.000	0.000	0.000
31	A	22	SER	0	-0.054	0.068	22.346	0.002	0.002	0.000	0.000	0.000	0.000
32	A	23	ALA	0	0.132	-0.058	21.728	0.015	0.015	0.000	0.000	0.000	0.000
33	A	23	ALA	0	-0.090	0.102	20.928	0.002	0.002	0.000	0.000	0.000	0.000
34	A	24	LYS	0	0.064	-0.103	22.092	0.024	0.024	0.000	0.000	0.000	0.000
35	A	24	LYS	1	0.716	0.967	21.763	0.131	0.131	0.000	0.000	0.000	0.000
36	A	25	GLY	0	-0.016	-0.095	23.523	0.009	0.009	0.000	0.000	0.000	0.000
37	A	26	HIS	0	0.115	0.030	26.061	0.007	0.007	0.000	0.000	0.000	0.000
38	A	26	HIS	0	-0.142	0.045	26.353	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	27	LEU	0	0.108	-0.098	26.105	0.010	0.010	0.000	0.000	0.000	0.000
40	A	27	LEU	0	-0.098	0.099	24.373	0.000	0.000	0.000	0.000	0.000	0.000
41	A	28	GLU	0	0.089	-0.123	27.383	0.013	0.013	0.000	0.000	0.000	0.000
42	A	28	GLU	-1	-0.875	-0.770	27.207	-0.115	-0.115	0.000	0.000	0.000	0.000
43	A	29	GLY	0	-0.035	-0.106	29.620	0.004	0.004	0.000	0.000	0.000	0.000
44	A	30	ILE	0	0.109	0.005	30.905	0.003	0.003	0.000	0.000	0.000	0.000
45	A	30	ILE	0	-0.107	0.082	29.158	0.001	0.001	0.000	0.000	0.000	0.000
46	A	31	LEU	0	0.017	-0.112	31.536	0.008	0.008	0.000	0.000	0.000	0.000
47	A	31	LEU	0	-0.059	0.107	29.131	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	32	ARG	0	0.180	-0.021	32.939	0.004	0.004	0.000	0.000	0.000	0.000
49	A	32	ARG	1	0.855	1.038	34.832	0.044	0.044	0.000	0.000	0.000	0.000
50	A	33	MET	0	-0.002	-0.109	35.451	0.001	0.001	0.000	0.000	0.000	0.000
51	A	33	MET	0	-0.153	0.048	35.659	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	34	LEU	0	0.096	-0.087	36.347	0.004	0.004	0.000	0.000	0.000	0.000
53	A	34	LEU	0	-0.125	0.069	33.772	0.002	0.002	0.000	0.000	0.000	0.000
54	A	35	GLU	0	0.049	-0.111	37.237	0.005	0.005	0.000	0.000	0.000	0.000
55	A	35	GLU	-1	-1.036	-0.874	35.548	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	36	ASP	0	0.089	-0.101	38.863	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	36	ASP	-1	-1.000	-0.855	40.926	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	37	GLU	0	0.106	-0.111	41.762	0.003	0.003	0.000	0.000	0.000	0.000
59	A	37	GLU	-1	-0.991	-0.856	45.673	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	38	LYS	0	0.005	-0.092	44.626	0.004	0.004	0.000	0.000	0.000	0.000
61	A	38	LYS	1	0.766	1.006	45.761	0.012	0.012	0.000	0.000	0.000	0.000
62	A	39	VAL	0	0.079	-0.118	41.360	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	39	VAL	0	-0.033	0.152	39.372	0.001	0.001	0.000	0.000	0.000	0.000
64	A	40	TYR	0	0.079	-0.082	41.151	0.003	0.003	0.000	0.000	0.000	0.000
65	A	40	TYR	0	-0.088	0.094	40.968	0.001	0.001	0.000	0.000	0.000	0.000
66	A	41	CYS	0	0.136	-0.091	39.494	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	41	CYS	0	-0.066	0.094	40.418	0.000	0.000	0.000	0.000	0.000	0.000
68	A	42	VAL	0	0.099	-0.086	38.228	0.002	0.002	0.000	0.000	0.000	0.000
69	A	42	VAL	0	-0.057	0.095	39.688	0.000	0.000	0.000	0.000	0.000	0.000
70	A	43	ASP	0	0.068	-0.101	37.564	0.003	0.003	0.000	0.000	0.000	0.000
71	A	43	ASP	-1	-0.900	-0.808	37.343	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	44	VAL	0	0.105	-0.112	35.176	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	44	VAL	0	-0.063	0.133	34.461	0.000	0.000	0.000	0.000	0.000	0.000
74	A	45	LEU	0	0.083	-0.105	33.611	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	45	LEU	0	-0.105	0.089	34.592	0.001	0.001	0.000	0.000	0.000	0.000
76	A	46	LYS	0	0.065	-0.109	32.826	0.005	0.005	0.000	0.000	0.000	0.000
77	A	46	LYS	1	0.871	1.060	34.633	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	47	GLN	0	0.013	-0.105	31.743	0.001	0.001	0.000	0.000	0.000	0.000
79	A	47	GLN	0	-0.010	0.093	31.606	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	48	LEU	0	0.064	-0.080	29.185	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	48	LEU	0	-0.057	0.108	29.258	0.001	0.001	0.000	0.000	0.000	0.000
82	A	49	LYS	0	0.113	-0.085	27.855	0.002	0.002	0.000	0.000	0.000	0.000
83	A	49	LYS	1	0.744	0.990	28.913	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	50	ALA	0	0.101	-0.075	27.601	0.008	0.008	0.000	0.000	0.000	0.000
85	A	50	ALA	0	-0.105	0.090	29.092	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	51	VAL	0	0.040	-0.140	25.352	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	51	VAL	0	-0.087	0.117	24.226	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	52	GLU	0	0.017	-0.147	23.540	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	52	GLU	-1	-0.838	-0.762	25.000	0.053	0.053	0.000	0.000	0.000	0.000
90	A	53	GLY	0	0.041	-0.073	22.812	0.011	0.011	0.000	0.000	0.000	0.000
91	A	54	ALA	0	0.046	-0.022	22.330	0.009	0.009	0.000	0.000	0.000	0.000
92	A	54	ALA	0	-0.063	0.095	22.284	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	55	LEU	0	-0.001	-0.130	18.997	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	55	LEU	0	-0.062	0.106	18.819	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	56	ASP	0	0.152	-0.100	17.933	0.004	0.004	0.000	0.000	0.000	0.000
96	A	56	ASP	-1	-0.998	-0.818	20.805	0.112	0.112	0.000	0.000	0.000	0.000
97	A	57	ARG	0	0.156	-0.055	18.369	0.031	0.031	0.000	0.000	0.000	0.000
98	A	57	ARG	1	0.805	1.039	20.060	0.011	0.011	0.000	0.000	0.000	0.000
99	A	58	VAL	0	-0.011	-0.132	15.910	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	58	VAL	0	-0.083	0.097	13.992	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	59	GLY	0	0.002	-0.095	13.913	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	60	GLU	0	0.132	0.005	13.984	0.087	0.087	0.000	0.000	0.000	0.000
103	A	60	GLU	-1	-0.944	-0.798	17.637	0.077	0.077	0.000	0.000	0.000	0.000
104	A	61	MET	0	0.096	-0.094	14.429	0.070	0.070	0.000	0.000	0.000	0.000
105	A	61	MET	0	-0.142	0.072	13.032	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	62	VAL	0	0.040	-0.137	10.315	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	62	VAL	0	-0.092	0.099	8.483	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	63	LEU	0	0.131	-0.091	10.007	0.181	0.181	0.000	0.000	0.000	0.000
109	A	63	LEU	0	-0.086	0.128	12.655	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	64	ARG	0	0.166	-0.043	11.902	0.152	0.152	0.000	0.000	0.000	0.000
111	A	64	ARG	1	0.713	0.973	14.197	-0.139	-0.139	0.000	0.000	0.000	0.000
112	A	65	ALA	0	0.039	-0.095	9.878	0.091	0.091	0.000	0.000	0.000	0.000
113	A	65	ALA	0	-0.071	0.079	9.155	-0.065	-0.065	0.000	0.000	0.000	0.000
114	A	66	HIS	0	0.095	-0.071	8.007	0.038	0.038	0.000	0.000	0.000	0.000
115	A	66	HIS	0	-0.081	0.095	6.640	0.616	0.616	0.000	0.000	0.000	0.000
116	A	67	LEU	0	0.049	-0.119	8.996	0.301	0.301	0.000	0.000	0.000	0.000
117	A	67	LEU	0	-0.112	0.082	13.104	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	68	LYS	0	0.087	-0.065	12.051	0.035	0.035	0.000	0.000	0.000	0.000
119	A	68	LYS	1	0.812	0.998	11.557	-0.196	-0.196	0.000	0.000	0.000	0.000
120	A	69	ASP	0	0.030	-0.097	7.845	-0.278	-0.278	0.000	0.000	0.000	0.000
121	A	69	ASP	-1	-0.961	-0.838	6.339	2.250	2.250	0.000	0.000	0.000	0.000
122	A	70	HIS	0	-0.085	-0.108	9.295	-0.104	-0.104	0.000	0.000	0.000	0.000
123	A	70	HIS	1	0.885	0.927	6.728	-2.736	-2.736	0.000	0.000	0.000	0.000
124	A	79	ASP	0	0.088	-0.001	12.349	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	79	ASP	-1	-0.971	-0.833	12.718	0.814	0.814	0.000	0.000	0.000	0.000
126	A	80	VAL	0	0.078	-0.102	13.548	0.144	0.144	0.000	0.000	0.000	0.000
127	A	80	VAL	0	-0.093	0.061	15.569	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	81	GLU	0	0.148	-0.074	15.291	0.075	0.075	0.000	0.000	0.000	0.000
129	A	81	GLU	-1	-1.038	-0.873	17.802	0.490	0.490	0.000	0.000	0.000	0.000
130	A	82	GLU	0	0.152	-0.103	14.036	-0.055	-0.055	0.000	0.000	0.000	0.000
131	A	82	GLU	-1	-1.041	-0.868	11.799	1.141	1.141	0.000	0.000	0.000	0.000
132	A	83	ILE	0	0.084	-0.068	11.452	0.052	0.052	0.000	0.000	0.000	0.000
133	A	83	ILE	0	-0.180	0.038	9.839	0.054	0.054	0.000	0.000	0.000	0.000
134	A	84	VAL	0	0.039	-0.112	12.343	0.065	0.065	0.000	0.000	0.000	0.000
135	A	84	VAL	0	-0.083	0.078	15.705	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	85	GLU	0	0.133	-0.087	15.209	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	85	GLU	-1	-1.002	-0.846	15.876	0.507	0.507	0.000	0.000	0.000	0.000
138	A	86	GLU	0	0.105	-0.095	11.868	-0.141	-0.141	0.000	0.000	0.000	0.000
139	A	86	GLU	-1	-0.972	-0.850	9.600	1.763	1.763	0.000	0.000	0.000	0.000
140	A	87	LEU	0	0.144	-0.066	12.417	-0.094	-0.094	0.000	0.000	0.000	0.000
141	A	87	LEU	0	-0.172	0.062	11.847	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	88	MET	0	0.053	-0.134	13.178	-0.089	-0.089	0.000	0.000	0.000	0.000
143	A	88	MET	0	-0.079	0.105	17.327	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	89	GLU	0	0.054	-0.105	15.729	-0.098	-0.098	0.000	0.000	0.000	0.000
145	A	89	GLU	-1	-0.986	-0.840	15.032	0.563	0.563	0.000	0.000	0.000	0.000
146	A	90	ALA	0	0.044	-0.125	13.108	-0.116	-0.116	0.000	0.000	0.000	0.000
147	A	90	ALA	0	-0.106	0.087	12.454	0.019	0.019	0.000	0.000	0.000	0.000
148	A	91	LEU	0	-0.060	-0.170	14.561	-0.085	-0.085	0.000	0.000	0.000	0.000
149	A	91	LEU	0	-0.081	0.098	15.210	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	92	LYS	0	-0.091	-0.111	16.966	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	92	LYS	1	0.903	0.952	17.142	-0.310	-0.310	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:HIS)