FMO DATABASE

FMODB ID: 6GJ5Z

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	OptH
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	-448100.443867
FMO2-HF: Nuclear repulsion	416089.86136
FMO2-HF: Total energy	-32010.582507
FMO2-MP2: Total energy	-32102.073768

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.
5.478	6.756	-0.005	-0.711	-0.563	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 : 0.169 / q_NPA : 0.045

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	-0.138	0.096	4.522	-0.135	0.159	-0.001	-0.146	-0.148	0.000
5	A	9	ASP	0	0.114	-0.114	3.803	-2.663	-1.679	-0.004	-0.565	-0.415	0.004
6	A	9	ASP	-1	-0.899	-0.803	6.975	-1.274	-1.274	0.000	0.000	0.000	0.000
7	A	10	PRO	0	-0.037	-0.128	5.782	0.479	0.479	0.000	0.000	0.000	0.000
8	A	11	LYS	0	0.053	-0.026	7.837	0.234	0.234	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.848	1.055	11.439	0.888	0.888	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.062	-0.092	9.476	0.197	0.197	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.032	0.135	8.446	0.013	0.013	0.000	0.000	0.000	0.000
12	A	13	ARG	0	0.091	-0.089	8.620	0.294	0.294	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.869	1.062	5.620	2.442	2.442	0.000	0.000	0.000	0.000
14	A	14	GLU	0	0.007	-0.128	9.624	0.175	0.175	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.914	-0.808	11.383	-0.844	-0.844	0.000	0.000	0.000	0.000
16	A	15	GLU	0	0.117	-0.103	12.758	0.083	0.083	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.947	-0.827	13.962	-0.308	-0.308	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.104	-0.114	12.531	0.105	0.105	0.000	0.000	0.000	0.000
19	A	16	ALA	0	-0.062	0.119	11.907	0.000	0.000	0.000	0.000	0.000	0.000
20	A	17	ARG	0	0.062	-0.114	13.654	0.091	0.091	0.000	0.000	0.000	0.000
21	A	17	ARG	1	0.846	1.059	12.610	0.513	0.513	0.000	0.000	0.000	0.000
22	A	18	ARG	0	0.082	-0.077	15.184	0.054	0.054	0.000	0.000	0.000	0.000
23	A	18	ARG	1	0.861	1.072	16.875	0.330	0.330	0.000	0.000	0.000	0.000
24	A	19	ARG	0	0.015	-0.117	17.537	0.030	0.030	0.000	0.000	0.000	0.000
25	A	19	ARG	1	0.904	1.080	17.183	0.148	0.148	0.000	0.000	0.000	0.000
26	A	20	LEU	0	0.085	-0.115	17.224	0.043	0.043	0.000	0.000	0.000	0.000
27	A	20	LEU	0	-0.053	0.127	14.528	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	21	LEU	0	0.099	-0.094	18.491	0.032	0.032	0.000	0.000	0.000	0.000
29	A	21	LEU	0	-0.108	0.096	19.616	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	22	SER	0	0.033	-0.097	20.773	0.017	0.017	0.000	0.000	0.000	0.000
31	A	22	SER	0	-0.048	0.076	22.723	0.003	0.003	0.000	0.000	0.000	0.000
32	A	23	ALA	0	0.114	-0.071	21.693	0.014	0.014	0.000	0.000	0.000	0.000
33	A	23	ALA	0	-0.083	0.109	20.923	0.002	0.002	0.000	0.000	0.000	0.000
34	A	24	LYS	0	0.083	-0.099	22.062	0.023	0.023	0.000	0.000	0.000	0.000
35	A	24	LYS	1	0.781	1.035	21.802	0.132	0.132	0.000	0.000	0.000	0.000
36	A	25	GLY	0	-0.029	-0.111	23.504	0.009	0.009	0.000	0.000	0.000	0.000
37	A	26	HIS	0	0.121	0.020	26.045	0.006	0.006	0.000	0.000	0.000	0.000
38	A	26	HIS	0	-0.135	0.041	26.329	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	27	LEU	0	0.095	-0.107	26.103	0.010	0.010	0.000	0.000	0.000	0.000
40	A	27	LEU	0	-0.093	0.105	24.067	0.000	0.000	0.000	0.000	0.000	0.000
41	A	28	GLU	0	0.066	-0.140	27.364	0.012	0.012	0.000	0.000	0.000	0.000
42	A	28	GLU	-1	-0.939	-0.812	27.324	-0.102	-0.102	0.000	0.000	0.000	0.000
43	A	29	GLY	0	-0.037	-0.093	29.602	0.003	0.003	0.000	0.000	0.000	0.000
44	A	30	ILE	0	0.124	0.002	30.886	0.003	0.003	0.000	0.000	0.000	0.000
45	A	30	ILE	0	-0.117	0.079	29.211	0.001	0.001	0.000	0.000	0.000	0.000
46	A	31	LEU	0	0.027	-0.126	31.517	0.007	0.007	0.000	0.000	0.000	0.000
47	A	31	LEU	0	-0.076	0.115	29.388	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	32	ARG	0	0.180	-0.022	32.921	0.004	0.004	0.000	0.000	0.000	0.000
49	A	32	ARG	1	0.860	1.034	34.825	0.043	0.043	0.000	0.000	0.000	0.000
50	A	33	MET	0	0.000	-0.088	35.429	0.001	0.001	0.000	0.000	0.000	0.000
51	A	33	MET	0	-0.164	0.046	35.695	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	34	LEU	0	0.101	-0.104	36.380	0.004	0.004	0.000	0.000	0.000	0.000
53	A	34	LEU	0	-0.115	0.077	33.891	0.001	0.001	0.000	0.000	0.000	0.000
54	A	35	GLU	0	0.057	-0.106	37.211	0.005	0.005	0.000	0.000	0.000	0.000
55	A	35	GLU	-1	-1.056	-0.873	35.865	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	36	ASP	0	0.099	-0.112	38.846	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	36	ASP	-1	-0.997	-0.842	41.048	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	37	GLU	0	0.107	-0.103	41.744	0.003	0.003	0.000	0.000	0.000	0.000
59	A	37	GLU	-1	-1.074	-0.873	45.346	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	38	LYS	0	0.024	-0.135	44.608	0.004	0.004	0.000	0.000	0.000	0.000
61	A	38	LYS	1	0.845	1.058	45.686	0.008	0.008	0.000	0.000	0.000	0.000
62	A	39	VAL	0	0.059	-0.122	41.301	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	39	VAL	0	-0.016	0.161	39.286	0.001	0.001	0.000	0.000	0.000	0.000
64	A	40	TYR	0	0.059	-0.096	41.134	0.003	0.003	0.000	0.000	0.000	0.000
65	A	40	TYR	0	-0.083	0.099	40.912	0.001	0.001	0.000	0.000	0.000	0.000
66	A	41	CYS	0	0.106	-0.104	39.482	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	41	CYS	0	-0.059	0.095	40.425	0.000	0.000	0.000	0.000	0.000	0.000
68	A	42	VAL	0	0.120	-0.075	38.209	0.002	0.002	0.000	0.000	0.000	0.000
69	A	42	VAL	0	-0.042	0.100	39.506	0.000	0.000	0.000	0.000	0.000	0.000
70	A	43	ASP	0	0.058	-0.116	37.545	0.003	0.003	0.000	0.000	0.000	0.000
71	A	43	ASP	-1	-0.923	-0.829	37.446	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	44	VAL	0	0.084	-0.111	35.165	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	44	VAL	0	-0.041	0.136	34.362	0.000	0.000	0.000	0.000	0.000	0.000
74	A	45	LEU	0	0.079	-0.107	33.592	0.000	0.000	0.000	0.000	0.000	0.000
75	A	45	LEU	0	-0.108	0.085	34.898	0.001	0.001	0.000	0.000	0.000	0.000
76	A	46	LYS	0	0.050	-0.097	32.807	0.006	0.006	0.000	0.000	0.000	0.000
77	A	46	LYS	1	0.870	1.059	34.621	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	47	GLN	0	0.055	-0.098	31.719	0.001	0.001	0.000	0.000	0.000	0.000
79	A	47	GLN	0	-0.010	0.133	31.703	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	48	LEU	0	0.068	-0.104	29.164	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	48	LEU	0	-0.050	0.116	29.276	0.001	0.001	0.000	0.000	0.000	0.000
82	A	49	LYS	0	0.127	-0.063	27.836	0.002	0.002	0.000	0.000	0.000	0.000
83	A	49	LYS	1	0.831	1.049	29.598	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	50	ALA	0	0.060	-0.077	27.582	0.008	0.008	0.000	0.000	0.000	0.000
85	A	50	ALA	0	-0.094	0.075	29.079	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	51	VAL	0	0.033	-0.137	25.337	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	51	VAL	0	-0.079	0.118	24.175	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	52	GLU	0	0.035	-0.149	23.521	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	52	GLU	-1	-0.916	-0.813	24.899	0.056	0.056	0.000	0.000	0.000	0.000
90	A	53	GLY	0	0.043	-0.072	22.794	0.011	0.011	0.000	0.000	0.000	0.000
91	A	54	ALA	0	0.041	-0.030	22.303	0.007	0.007	0.000	0.000	0.000	0.000
92	A	54	ALA	0	-0.065	0.093	22.214	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	55	LEU	0	-0.004	-0.137	18.978	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	55	LEU	0	-0.060	0.113	18.974	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	56	ASP	0	0.165	-0.103	17.913	0.004	0.004	0.000	0.000	0.000	0.000
96	A	56	ASP	-1	-0.998	-0.814	20.924	0.106	0.106	0.000	0.000	0.000	0.000
97	A	57	ARG	0	0.131	-0.058	18.351	0.028	0.028	0.000	0.000	0.000	0.000
98	A	57	ARG	1	0.792	1.023	19.986	0.017	0.017	0.000	0.000	0.000	0.000
99	A	58	VAL	0	0.005	-0.126	15.891	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	58	VAL	0	-0.087	0.101	13.973	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	59	GLY	0	0.007	-0.093	13.894	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	60	GLU	0	0.145	-0.008	13.966	0.084	0.084	0.000	0.000	0.000	0.000
103	A	60	GLU	-1	-1.005	-0.836	17.667	0.075	0.075	0.000	0.000	0.000	0.000
104	A	61	MET	0	0.063	-0.097	14.420	0.064	0.064	0.000	0.000	0.000	0.000
105	A	61	MET	0	-0.153	0.071	13.147	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	62	VAL	0	0.043	-0.144	10.299	-0.054	-0.054	0.000	0.000	0.000	0.000
107	A	62	VAL	0	-0.073	0.108	8.451	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	63	LEU	0	0.136	-0.101	9.991	0.166	0.166	0.000	0.000	0.000	0.000
109	A	63	LEU	0	-0.079	0.139	12.528	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	64	ARG	0	0.149	-0.042	11.890	0.142	0.142	0.000	0.000	0.000	0.000
111	A	64	ARG	1	0.807	1.025	14.135	-0.125	-0.125	0.000	0.000	0.000	0.000
112	A	65	ALA	0	0.034	-0.095	9.826	0.089	0.089	0.000	0.000	0.000	0.000
113	A	65	ALA	0	-0.053	0.086	9.022	-0.065	-0.065	0.000	0.000	0.000	0.000
114	A	66	HIS	0	0.109	-0.076	7.915	0.016	0.016	0.000	0.000	0.000	0.000
115	A	66	HIS	0	-0.087	0.082	6.499	0.454	0.454	0.000	0.000	0.000	0.000
116	A	67	LEU	0	0.036	-0.124	8.986	0.300	0.300	0.000	0.000	0.000	0.000
117	A	67	LEU	0	-0.117	0.087	12.787	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	68	LYS	0	0.069	-0.064	11.957	0.036	0.036	0.000	0.000	0.000	0.000
119	A	68	LYS	1	0.784	0.984	11.401	-0.168	-0.168	0.000	0.000	0.000	0.000
120	A	69	ASP	0	0.055	-0.110	7.806	-0.268	-0.268	0.000	0.000	0.000	0.000
121	A	69	ASP	-1	-1.021	-0.848	5.955	1.742	1.742	0.000	0.000	0.000	0.000
122	A	70	HIS	0	-0.078	-0.098	9.227	-0.099	-0.099	0.000	0.000	0.000	0.000
123	A	70	HIS	1	0.950	0.977	7.594	-2.499	-2.499	0.000	0.000	0.000	0.000
124	A	79	ASP	0	0.020	-0.004	12.407	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	79	ASP	-1	-0.926	-0.859	12.484	0.869	0.869	0.000	0.000	0.000	0.000
126	A	80	VAL	0	0.124	-0.092	13.564	0.148	0.148	0.000	0.000	0.000	0.000
127	A	80	VAL	0	-0.079	0.072	15.751	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	81	GLU	0	0.140	-0.073	15.291	0.072	0.072	0.000	0.000	0.000	0.000
129	A	81	GLU	-1	-1.041	-0.870	17.785	0.498	0.498	0.000	0.000	0.000	0.000
130	A	82	GLU	0	0.172	-0.098	14.095	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	82	GLU	-1	-1.059	-0.859	11.947	1.162	1.162	0.000	0.000	0.000	0.000
132	A	83	ILE	0	0.056	-0.079	11.429	0.076	0.076	0.000	0.000	0.000	0.000
133	A	83	ILE	0	-0.179	0.021	10.153	0.060	0.060	0.000	0.000	0.000	0.000
134	A	84	VAL	0	0.031	-0.097	12.343	0.070	0.070	0.000	0.000	0.000	0.000
135	A	84	VAL	0	-0.075	0.076	15.754	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	85	GLU	0	0.074	-0.076	15.211	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	85	GLU	-1	-0.956	-0.873	15.757	0.519	0.519	0.000	0.000	0.000	0.000
138	A	86	GLU	0	0.089	-0.064	11.739	-0.142	-0.142	0.000	0.000	0.000	0.000
139	A	86	GLU	-1	-0.973	-0.892	9.698	1.703	1.703	0.000	0.000	0.000	0.000
140	A	87	LEU	0	0.171	-0.046	12.402	-0.091	-0.091	0.000	0.000	0.000	0.000
141	A	87	LEU	0	-0.178	0.067	11.669	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	88	MET	0	0.049	-0.127	13.175	-0.091	-0.091	0.000	0.000	0.000	0.000
143	A	88	MET	0	-0.087	0.098	17.273	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	89	GLU	0	0.067	-0.119	15.715	-0.105	-0.105	0.000	0.000	0.000	0.000
145	A	89	GLU	-1	-1.007	-0.836	14.882	0.615	0.615	0.000	0.000	0.000	0.000
146	A	90	ALA	0	0.036	-0.134	13.141	-0.112	-0.112	0.000	0.000	0.000	0.000
147	A	90	ALA	0	-0.097	0.093	12.442	0.017	0.017	0.000	0.000	0.000	0.000
148	A	91	LEU	0	-0.066	-0.168	14.554	-0.085	-0.085	0.000	0.000	0.000	0.000
149	A	91	LEU	0	-0.095	0.087	15.237	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	92	LYS	0	-0.058	-0.095	16.957	-0.072	-0.072	0.000	0.000	0.000	0.000
151	A	92	LYS	1	0.899	0.961	17.340	-0.309	-0.309	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:7:HIS)