FMO DATABASE

FMODB ID: 7M12K

Calculation Name: 3Q4H-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q4H

Chain ID: B

ChEMBL ID:

UniProt ID: A0QQ43

Base Structure: X-ray

Registration Date: 2025-07-10

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	155
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-432736.708294
FMO2-HF: Nuclear repulsion	400448.336614
FMO2-HF: Total energy	-32288.371679
FMO2-MP2: Total energy	-32377.071136

3D Structure

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(B:7:ASN)

Summations of interaction energy for fragment #1(B:7: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.
2.136	5.624	0.209	-1.493	-2.206	0.003

Interaction energy analysis for fragmet #1(B:7:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.161 / q_NPA : 0.069

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	B	8	TYR	0	-0.026	0.104	4.659	-0.068	0.298	0.000	-0.159	-0.207	0.000
5	B	9	PRO	0	0.032	-0.115	3.312	-0.792	0.829	-0.010	-0.681	-0.931	0.004
6	B	10	ALA	0	0.151	0.047	3.587	1.257	1.478	0.004	-0.039	-0.186	-0.001
7	B	10	ALA	0	-0.079	0.089	2.549	-0.297	0.180	0.191	-0.313	-0.355	0.000
8	B	11	MET	0	0.055	-0.095	3.939	1.069	1.336	-0.002	-0.093	-0.173	0.000
9	B	11	MET	0	-0.091	0.091	3.256	-0.359	0.177	0.026	-0.208	-0.354	0.000
10	B	12	LEU	0	0.200	-0.059	5.597	0.754	0.754	0.000	0.000	0.000	0.000
11	B	12	LEU	0	-0.121	0.101	8.132	-0.057	-0.057	0.000	0.000	0.000	0.000
12	B	13	ALA	0	0.082	-0.101	7.769	0.415	0.415	0.000	0.000	0.000	0.000
13	B	13	ALA	0	-0.098	0.101	8.035	-0.017	-0.017	0.000	0.000	0.000	0.000
14	B	14	HIS	0	0.098	-0.089	8.271	0.257	0.257	0.000	0.000	0.000	0.000
15	B	14	HIS	0	-0.140	0.054	6.800	0.272	0.272	0.000	0.000	0.000	0.000
16	B	15	ALA	0	0.133	-0.088	9.890	0.230	0.230	0.000	0.000	0.000	0.000
17	B	15	ALA	0	-0.040	0.123	10.674	-0.011	-0.011	0.000	0.000	0.000	0.000
18	B	16	ALA	0	0.078	-0.104	11.894	0.169	0.169	0.000	0.000	0.000	0.000
19	B	16	ALA	0	-0.083	0.113	13.086	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	17	GLU	0	0.092	-0.101	12.989	0.108	0.108	0.000	0.000	0.000	0.000
21	B	17	GLU	-1	-0.954	-0.807	12.873	-0.484	-0.484	0.000	0.000	0.000	0.000
22	B	18	MET	0	0.046	-0.133	13.956	0.082	0.082	0.000	0.000	0.000	0.000
23	B	18	MET	0	-0.068	0.115	13.519	0.003	0.003	0.000	0.000	0.000	0.000
24	B	19	ASN	0	0.140	-0.054	15.853	0.078	0.078	0.000	0.000	0.000	0.000
25	B	19	ASN	0	-0.152	0.048	15.426	0.054	0.054	0.000	0.000	0.000	0.000
26	B	20	THR	0	0.010	-0.108	17.514	0.050	0.050	0.000	0.000	0.000	0.000
27	B	20	THR	0	-0.079	0.066	17.402	0.003	0.003	0.000	0.000	0.000	0.000
28	B	21	TYR	0	0.060	-0.100	18.717	0.036	0.036	0.000	0.000	0.000	0.000
29	B	21	TYR	0	-0.119	0.075	16.436	0.021	0.021	0.000	0.000	0.000	0.000
30	B	22	SER	0	0.031	-0.102	19.968	0.037	0.037	0.000	0.000	0.000	0.000
31	B	22	SER	0	-0.046	0.050	19.403	0.006	0.006	0.000	0.000	0.000	0.000
32	B	23	GLY	0	-0.075	-0.110	21.834	0.023	0.023	0.000	0.000	0.000	0.000
33	B	24	ALA	0	0.133	0.019	23.409	0.022	0.022	0.000	0.000	0.000	0.000
34	B	24	ALA	0	-0.080	0.102	23.639	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	25	LEU	0	0.044	-0.115	24.454	0.016	0.016	0.000	0.000	0.000	0.000
36	B	25	LEU	0	-0.071	0.094	22.902	0.002	0.002	0.000	0.000	0.000	0.000
37	B	26	HIS	0	0.170	-0.037	26.231	0.017	0.017	0.000	0.000	0.000	0.000
38	B	26	HIS	0	-0.111	0.061	26.888	-0.008	-0.008	0.000	0.000	0.000	0.000
39	B	27	ALA	0	0.067	-0.102	27.977	0.014	0.014	0.000	0.000	0.000	0.000
40	B	27	ALA	0	-0.104	0.093	28.558	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	28	VAL	0	0.073	-0.095	29.208	0.009	0.009	0.000	0.000	0.000	0.000
42	B	28	VAL	0	-0.066	0.104	29.000	0.000	0.000	0.000	0.000	0.000	0.000
43	B	29	GLY	0	0.028	-0.105	30.349	0.010	0.010	0.000	0.000	0.000	0.000
44	B	30	ALA	0	0.153	0.027	32.118	0.011	0.011	0.000	0.000	0.000	0.000
45	B	30	ALA	0	-0.107	0.093	33.379	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	31	ASP	0	0.052	-0.107	33.820	0.008	0.008	0.000	0.000	0.000	0.000
47	B	31	ASP	-1	-1.023	-0.857	34.118	-0.102	-0.102	0.000	0.000	0.000	0.000
48	B	32	ILE	0	0.106	-0.073	34.923	0.006	0.006	0.000	0.000	0.000	0.000
49	B	32	ILE	0	-0.083	0.077	33.418	0.001	0.001	0.000	0.000	0.000	0.000
50	B	33	ALA	0	0.067	-0.105	36.360	0.008	0.008	0.000	0.000	0.000	0.000
51	B	33	ALA	0	-0.068	0.098	36.702	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	34	ALA	0	0.099	-0.088	38.239	0.007	0.007	0.000	0.000	0.000	0.000
53	B	34	ALA	0	-0.094	0.105	39.166	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	35	GLU	0	0.098	-0.112	39.606	0.005	0.005	0.000	0.000	0.000	0.000
55	B	35	GLU	-1	-1.008	-0.843	39.587	-0.070	-0.070	0.000	0.000	0.000	0.000
56	B	36	GLN	0	0.059	-0.096	40.706	0.004	0.004	0.000	0.000	0.000	0.000
57	B	36	GLN	0	-0.077	0.092	40.917	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	37	HIS	0	0.099	-0.089	42.524	0.005	0.005	0.000	0.000	0.000	0.000
59	B	37	HIS	0	-0.130	0.061	43.455	0.001	0.001	0.000	0.000	0.000	0.000
60	B	38	ALA	0	0.052	-0.133	44.109	0.004	0.004	0.000	0.000	0.000	0.000
61	B	38	ALA	0	-0.075	0.121	44.520	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	39	LEU	0	-0.024	-0.125	45.251	0.002	0.002	0.000	0.000	0.000	0.000
63	B	39	LEU	0	-0.062	0.110	43.518	0.001	0.001	0.000	0.000	0.000	0.000
64	B	40	ALA	0	0.163	-0.097	46.942	0.003	0.003	0.000	0.000	0.000	0.000
65	B	40	ALA	0	-0.075	0.103	47.482	0.000	0.000	0.000	0.000	0.000	0.000
66	B	41	SER	0	-0.023	-0.089	48.480	0.002	0.002	0.000	0.000	0.000	0.000
67	B	41	SER	0	-0.053	0.046	51.845	0.000	0.000	0.000	0.000	0.000	0.000
68	B	42	ALA	0	0.064	-0.106	50.239	0.003	0.003	0.000	0.000	0.000	0.000
69	B	42	ALA	0	-0.085	0.107	49.374	0.000	0.000	0.000	0.000	0.000	0.000
70	B	43	TRP	0	0.048	-0.086	48.694	0.001	0.001	0.000	0.000	0.000	0.000
71	B	43	TRP	0	-0.040	0.101	42.837	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	44	GLN	0	0.004	-0.107	49.647	0.001	0.001	0.000	0.000	0.000	0.000
73	B	44	GLN	0	-0.092	0.061	50.426	0.000	0.000	0.000	0.000	0.000	0.000
74	B	45	GLY	0	0.003	-0.096	49.769	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	46	ASP	0	0.032	-0.004	49.594	0.002	0.002	0.000	0.000	0.000	0.000
76	B	46	ASP	-1	-0.872	-0.806	47.488	-0.029	-0.029	0.000	0.000	0.000	0.000
77	B	47	THR	0	-0.052	-0.121	47.236	0.003	0.003	0.000	0.000	0.000	0.000
78	B	47	THR	0	-0.055	0.065	45.595	0.000	0.000	0.000	0.000	0.000	0.000
79	B	48	GLY	0	-0.022	-0.116	48.776	0.001	0.001	0.000	0.000	0.000	0.000
80	B	49	MET	0	0.064	-0.024	46.213	0.000	0.000	0.000	0.000	0.000	0.000
81	B	49	MET	0	-0.086	0.133	42.370	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	50	THR	0	0.049	-0.069	47.691	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	50	THR	0	-0.030	0.058	49.118	0.000	0.000	0.000	0.000	0.000	0.000
84	B	51	TYR	0	0.111	-0.070	46.283	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	51	TYR	0	-0.023	0.137	46.235	0.001	0.001	0.000	0.000	0.000	0.000
86	B	52	GLN	0	0.138	-0.093	45.111	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	52	GLN	0	-0.052	0.095	47.517	0.001	0.001	0.000	0.000	0.000	0.000
88	B	53	ALA	0	0.084	-0.079	44.742	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	53	ALA	0	-0.098	0.096	45.605	0.001	0.001	0.000	0.000	0.000	0.000
90	B	54	TRP	0	0.108	-0.082	42.059	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	54	TRP	0	-0.058	0.100	37.894	0.000	0.000	0.000	0.000	0.000	0.000
92	B	55	GLN	0	0.119	-0.085	40.612	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	55	GLN	0	-0.164	0.057	40.773	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	56	ALA	0	0.094	-0.093	40.062	-0.006	-0.006	0.000	0.000	0.000	0.000
95	B	56	ALA	0	-0.114	0.085	42.220	0.001	0.001	0.000	0.000	0.000	0.000
96	B	57	GLN	0	0.066	-0.105	38.989	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	57	GLN	0	-0.091	0.083	39.147	0.001	0.001	0.000	0.000	0.000	0.000
98	B	58	TRP	0	0.071	-0.093	36.377	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	58	TRP	0	-0.105	0.085	33.177	0.002	0.002	0.000	0.000	0.000	0.000
100	B	59	ASN	0	0.116	-0.065	34.967	-0.005	-0.005	0.000	0.000	0.000	0.000
101	B	59	ASN	0	-0.147	0.033	36.930	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	60	GLN	0	0.081	-0.085	34.383	-0.008	-0.008	0.000	0.000	0.000	0.000
103	B	60	GLN	0	-0.118	0.074	35.635	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	61	ALA	0	0.152	-0.087	32.955	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	61	ALA	0	-0.069	0.110	33.204	0.001	0.001	0.000	0.000	0.000	0.000
106	B	62	MET	0	0.101	-0.117	30.592	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	62	MET	0	-0.113	0.118	28.814	0.000	0.000	0.000	0.000	0.000	0.000
108	B	63	GLU	0	0.138	-0.074	29.409	-0.013	-0.013	0.000	0.000	0.000	0.000
109	B	63	GLU	-1	-0.943	-0.787	30.254	-0.111	-0.111	0.000	0.000	0.000	0.000
110	B	64	GLU	0	0.035	-0.130	28.740	-0.014	-0.014	0.000	0.000	0.000	0.000
111	B	64	GLU	-1	-0.996	-0.847	29.795	-0.057	-0.057	0.000	0.000	0.000	0.000
112	B	65	LEU	0	0.066	-0.121	26.860	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	65	LEU	0	-0.081	0.115	25.652	0.000	0.000	0.000	0.000	0.000	0.000
114	B	66	VAL	0	0.092	-0.107	25.027	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	66	VAL	0	-0.095	0.114	25.156	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	67	ARG	0	0.065	-0.130	23.952	-0.025	-0.025	0.000	0.000	0.000	0.000
117	B	67	ARG	1	0.720	0.980	26.138	0.116	0.116	0.000	0.000	0.000	0.000
118	B	68	ALA	0	0.092	-0.094	23.328	-0.015	-0.015	0.000	0.000	0.000	0.000
119	B	68	ALA	0	-0.065	0.117	23.816	0.003	0.003	0.000	0.000	0.000	0.000
120	B	69	TYR	0	0.076	-0.102	20.514	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	69	TYR	0	-0.094	0.104	17.796	-0.011	-0.011	0.000	0.000	0.000	0.000
122	B	70	ARG	0	0.107	-0.097	19.126	-0.034	-0.034	0.000	0.000	0.000	0.000
123	B	70	ARG	1	0.859	1.064	21.597	0.223	0.223	0.000	0.000	0.000	0.000
124	B	71	ALA	0	0.095	-0.080	19.212	-0.042	-0.042	0.000	0.000	0.000	0.000
125	B	71	ALA	0	-0.061	0.116	21.183	0.006	0.006	0.000	0.000	0.000	0.000
126	B	72	MET	0	0.025	-0.099	16.983	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	72	MET	0	-0.067	0.098	16.379	0.008	0.008	0.000	0.000	0.000	0.000
128	B	73	ALA	0	0.169	-0.086	14.863	-0.028	-0.028	0.000	0.000	0.000	0.000
129	B	73	ALA	0	-0.084	0.120	16.243	0.000	0.000	0.000	0.000	0.000	0.000
130	B	74	THR	0	0.020	-0.102	14.493	-0.090	-0.090	0.000	0.000	0.000	0.000
131	B	74	THR	0	-0.079	0.046	18.172	0.002	0.002	0.000	0.000	0.000	0.000
132	B	75	THR	0	-0.011	-0.098	15.429	-0.034	-0.034	0.000	0.000	0.000	0.000
133	B	75	THR	0	-0.074	0.047	14.670	0.019	0.019	0.000	0.000	0.000	0.000
134	B	76	HIS	0	0.065	-0.079	11.375	0.042	0.042	0.000	0.000	0.000	0.000
135	B	76	HIS	0	-0.113	0.083	7.810	0.188	0.188	0.000	0.000	0.000	0.000
136	B	77	GLU	0	0.158	-0.081	10.491	-0.132	-0.132	0.000	0.000	0.000	0.000
137	B	77	GLU	-1	-0.964	-0.833	11.636	-0.905	-0.905	0.000	0.000	0.000	0.000
138	B	78	GLN	0	0.057	-0.115	11.824	-0.086	-0.086	0.000	0.000	0.000	0.000
139	B	78	GLN	0	-0.108	0.088	15.143	-0.018	-0.018	0.000	0.000	0.000	0.000
140	B	79	ASN	0	0.091	-0.065	10.970	0.034	0.034	0.000	0.000	0.000	0.000
141	B	79	ASN	0	-0.112	0.059	9.038	-0.011	-0.011	0.000	0.000	0.000	0.000
142	B	80	THR	0	0.065	-0.101	7.554	0.155	0.155	0.000	0.000	0.000	0.000
143	B	80	THR	0	-0.067	0.066	6.825	-0.203	-0.203	0.000	0.000	0.000	0.000
144	B	81	MET	0	0.076	-0.091	8.078	-0.116	-0.116	0.000	0.000	0.000	0.000
145	B	81	MET	0	-0.095	0.092	11.686	0.043	0.043	0.000	0.000	0.000	0.000
146	B	82	ALA	0	0.125	-0.081	10.724	0.034	0.034	0.000	0.000	0.000	0.000
147	B	82	ALA	0	-0.074	0.108	11.921	0.017	0.017	0.000	0.000	0.000	0.000
148	B	83	MET	0	-0.075	-0.136	6.710	0.200	0.200	0.000	0.000	0.000	0.000
149	B	83	MET	0	-0.075	0.099	5.833	0.185	0.185	0.000	0.000	0.000	0.000
150	B	84	SER	0	0.060	-0.046	7.008	0.307	0.307	0.000	0.000	0.000	0.000
151	B	84	SER	0	-0.034	0.059	6.984	-0.019	-0.019	0.000	0.000	0.000	0.000
152	B	85	ALA	0	0.090	-0.099	7.763	0.037	0.037	0.000	0.000	0.000	0.000
153	B	85	ALA	0	-0.083	0.106	12.189	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	86	ARG	0	-0.124	-0.130	9.259	0.027	0.027	0.000	0.000	0.000	0.000
155	B	86	ARG	1	0.883	0.919	9.700	-0.249	-0.249	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:ASN)