FMO DATABASE

FMODB ID: VKJ71

Calculation Name: 4HN7-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HN7

Chain ID: A

ChEMBL ID:

UniProt ID: P37590

Base Structure: X-ray

Registration Date: 2025-07-08

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	163
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-573495.543484
FMO2-HF: Nuclear repulsion	538699.200292
FMO2-HF: Total energy	-34796.343192
FMO2-MP2: Total energy	-34892.057367

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(A:1:MET)

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

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.
-1.815	1.947	0.171	-1.713	-2.219	0.009

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.142 / q_NPA : 0.002

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	2	GLU	-1	-0.816	-0.749	4.041	-0.314	0.106	0.002	-0.152	-0.271	0.000
5	A	3	TRP	0	0.024	-0.113	3.830	-2.822	-0.870	-0.012	-1.148	-0.792	0.007
6	A	3	TRP	0	-0.102	0.084	3.933	-0.623	-0.531	0.025	0.170	-0.287	-0.001
7	A	4	LEU	0	0.089	-0.095	6.357	0.462	0.462	0.000	0.000	0.000	0.000
8	A	4	LEU	0	-0.074	0.114	8.553	0.056	0.056	0.000	0.000	0.000	0.000
9	A	5	VAL	0	0.152	-0.110	10.001	-0.157	-0.157	0.000	0.000	0.000	0.000
10	A	5	VAL	0	-0.124	0.127	12.186	0.009	0.009	0.000	0.000	0.000	0.000
11	A	6	LYS	0	0.047	-0.125	12.691	0.169	0.169	0.000	0.000	0.000	0.000
12	A	6	LYS	1	0.870	1.070	12.174	0.760	0.760	0.000	0.000	0.000	0.000
13	A	7	LYS	0	0.024	-0.120	14.641	0.116	0.116	0.000	0.000	0.000	0.000
14	A	7	LYS	1	0.828	1.024	16.922	0.534	0.534	0.000	0.000	0.000	0.000
15	A	8	SER	0	0.074	-0.042	15.851	-0.110	-0.110	0.000	0.000	0.000	0.000
16	A	8	SER	0	-0.059	0.055	17.501	0.011	0.011	0.000	0.000	0.000	0.000
17	A	9	CYS	0	0.095	-0.091	18.299	0.052	0.052	0.000	0.000	0.000	0.000
18	A	9	CYS	0	-0.257	0.170	20.257	0.002	0.002	0.000	0.000	0.000	0.000
19	A	10	CYS	0	0.069	-0.047	20.455	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	10	CYS	0	-0.103	0.061	23.145	0.007	0.007	0.000	0.000	0.000	0.000
21	A	11	ASN	0	0.168	-0.064	23.155	0.006	0.006	0.000	0.000	0.000	0.000
22	A	11	ASN	0	-0.065	0.079	23.666	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	12	LYS	0	0.057	-0.088	25.704	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	12	LYS	1	0.900	1.073	29.416	0.217	0.217	0.000	0.000	0.000	0.000
25	A	13	GLN	0	0.044	-0.087	28.475	0.008	0.008	0.000	0.000	0.000	0.000
26	A	13	GLN	0	-0.089	0.071	29.827	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	14	ASP	0	0.140	-0.041	25.849	0.019	0.019	0.000	0.000	0.000	0.000
28	A	14	ASP	-1	-0.919	-0.810	24.221	-0.285	-0.285	0.000	0.000	0.000	0.000
29	A	15	ASN	0	0.097	-0.061	22.909	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	15	ASN	0	-0.184	0.017	22.136	0.013	0.013	0.000	0.000	0.000	0.000
31	A	16	ARG	0	0.073	-0.104	19.583	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	16	ARG	1	0.832	1.001	19.495	0.321	0.321	0.000	0.000	0.000	0.000
33	A	17	HIS	0	0.005	-0.113	18.433	0.047	0.047	0.000	0.000	0.000	0.000
34	A	17	HIS	0	-0.069	0.083	17.459	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	18	VAL	0	0.153	-0.086	17.083	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	18	VAL	0	-0.115	0.126	17.642	0.001	0.001	0.000	0.000	0.000	0.000
37	A	19	LEU	0	0.026	-0.122	13.943	0.100	0.100	0.000	0.000	0.000	0.000
38	A	19	LEU	0	-0.023	0.112	12.685	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	20	MET	0	0.080	-0.090	13.436	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	20	MET	0	-0.173	0.070	13.746	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	21	LEU	0	0.038	-0.131	9.386	0.222	0.222	0.000	0.000	0.000	0.000
42	A	21	LEU	0	-0.023	0.135	8.322	-0.067	-0.067	0.000	0.000	0.000	0.000
43	A	22	CYS	0	0.089	-0.058	8.497	0.069	0.069	0.000	0.000	0.000	0.000
44	A	22	CYS	0	-0.154	0.058	9.613	0.198	0.198	0.000	0.000	0.000	0.000
45	A	23	ASP	0	0.165	-0.062	5.386	-0.254	-0.270	-0.002	-0.001	0.020	0.000
46	A	23	ASP	-1	-0.829	-0.803	4.895	-1.934	-1.876	-0.001	-0.004	-0.052	0.000
47	A	24	ALA	0	0.106	-0.101	5.869	0.510	0.510	0.000	0.000	0.000	0.000
48	A	24	ALA	0	-0.087	0.121	6.350	0.079	0.079	0.000	0.000	0.000	0.000
49	A	25	GLY	0	-0.045	-0.144	7.724	0.393	0.393	0.000	0.000	0.000	0.000
50	A	26	GLY	0	-0.044	-0.017	9.290	0.154	0.154	0.000	0.000	0.000	0.000
51	A	27	ALA	0	0.086	0.029	9.680	0.085	0.085	0.000	0.000	0.000	0.000
52	A	27	ALA	0	-0.065	0.104	9.356	0.037	0.037	0.000	0.000	0.000	0.000
53	A	28	ILE	0	0.056	-0.116	7.579	0.330	0.330	0.000	0.000	0.000	0.000
54	A	28	ILE	0	-0.051	0.117	5.844	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	29	LYS	0	0.036	-0.117	8.496	-0.382	-0.382	0.000	0.000	0.000	0.000
56	A	29	LYS	1	0.810	1.019	11.637	0.863	0.863	0.000	0.000	0.000	0.000
57	A	30	MET	0	0.098	-0.102	9.467	0.270	0.270	0.000	0.000	0.000	0.000
58	A	30	MET	0	-0.073	0.118	7.649	0.005	0.005	0.000	0.000	0.000	0.000
59	A	31	ILE	0	0.101	-0.097	10.721	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	31	ILE	0	-0.100	0.110	14.627	0.021	0.021	0.000	0.000	0.000	0.000
61	A	32	ALA	0	0.105	-0.084	11.640	0.024	0.024	0.000	0.000	0.000	0.000
62	A	32	ALA	0	-0.092	0.090	10.767	-0.063	-0.063	0.000	0.000	0.000	0.000
63	A	33	GLU	0	0.141	-0.097	12.903	0.007	0.007	0.000	0.000	0.000	0.000
64	A	33	GLU	-1	-0.966	-0.784	16.310	-0.459	-0.459	0.000	0.000	0.000	0.000
65	A	34	VAL	0	0.011	-0.106	14.199	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	34	VAL	0	-0.060	0.085	12.297	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	35	LYS	0	0.138	-0.069	15.162	0.049	0.049	0.000	0.000	0.000	0.000
68	A	35	LYS	1	0.662	0.967	17.709	0.325	0.325	0.000	0.000	0.000	0.000
69	A	36	SER	0	0.011	-0.099	16.232	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	36	SER	0	-0.033	0.053	16.491	0.006	0.006	0.000	0.000	0.000	0.000
71	A	37	ASP	0	0.105	-0.056	18.181	0.012	0.012	0.000	0.000	0.000	0.000
72	A	37	ASP	-1	-0.866	-0.799	21.175	-0.272	-0.272	0.000	0.000	0.000	0.000
73	A	38	PHE	0	0.015	-0.109	19.671	0.043	0.043	0.000	0.000	0.000	0.000
74	A	38	PHE	0	-0.041	0.095	18.625	0.003	0.003	0.000	0.000	0.000	0.000
75	A	39	ALA	0	0.157	-0.081	19.484	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	39	ALA	0	-0.093	0.103	21.784	0.008	0.008	0.000	0.000	0.000	0.000
77	A	40	VAL	0	0.045	-0.096	16.333	0.024	0.024	0.000	0.000	0.000	0.000
78	A	40	VAL	0	-0.080	0.112	14.248	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	41	LYS	0	0.095	-0.132	17.187	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	41	LYS	1	0.860	1.097	18.922	0.400	0.400	0.000	0.000	0.000	0.000
81	A	42	VAL	0	0.116	-0.099	16.465	-0.081	-0.081	0.000	0.000	0.000	0.000
82	A	42	VAL	0	-0.140	0.089	17.064	0.012	0.012	0.000	0.000	0.000	0.000
83	A	43	GLY	0	-0.056	-0.144	15.606	0.089	0.089	0.000	0.000	0.000	0.000
84	A	44	ASP	0	0.093	0.020	14.268	0.023	0.023	0.000	0.000	0.000	0.000
85	A	44	ASP	-1	-0.881	-0.799	13.788	-0.593	-0.593	0.000	0.000	0.000	0.000
86	A	45	LEU	0	0.145	-0.080	10.271	-0.192	-0.192	0.000	0.000	0.000	0.000
87	A	45	LEU	0	-0.109	0.096	7.676	0.047	0.047	0.000	0.000	0.000	0.000
88	A	46	LEU	0	0.015	-0.103	8.699	0.327	0.327	0.000	0.000	0.000	0.000
89	A	46	LEU	0	-0.095	0.091	8.196	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	47	SER	0	0.106	-0.096	6.396	-1.056	-1.056	0.000	0.000	0.000	0.000
91	A	47	SER	0	-0.052	0.047	7.638	0.136	0.136	0.000	0.000	0.000	0.000
92	A	48	PRO	0	-0.015	-0.087	2.675	-0.522	0.265	0.143	-0.370	-0.560	0.003
93	A	49	LEU	0	0.004	-0.028	5.902	0.373	0.373	0.000	0.000	0.000	0.000
94	A	49	LEU	0	-0.081	0.073	9.821	0.030	0.030	0.000	0.000	0.000	0.000
95	A	50	GLN	0	0.090	-0.077	8.707	0.226	0.226	0.000	0.000	0.000	0.000
96	A	50	GLN	0	-0.095	0.072	11.167	-0.062	-0.062	0.000	0.000	0.000	0.000
97	A	51	ASN	0	0.102	-0.060	8.225	-0.179	-0.179	0.000	0.000	0.000	0.000
98	A	51	ASN	0	-0.063	0.077	11.056	0.058	0.058	0.000	0.000	0.000	0.000
99	A	52	ALA	0	0.104	-0.090	8.303	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	52	ALA	0	-0.061	0.126	10.618	0.019	0.019	0.000	0.000	0.000	0.000
101	A	53	LEU	0	0.110	-0.113	9.264	-0.139	-0.139	0.000	0.000	0.000	0.000
102	A	53	LEU	0	-0.152	0.087	10.728	0.035	0.035	0.000	0.000	0.000	0.000
103	A	54	TYR	0	0.072	-0.085	8.470	0.079	0.079	0.000	0.000	0.000	0.000
104	A	54	TYR	0	-0.119	0.068	2.960	0.505	0.974	0.016	-0.208	-0.277	0.000
105	A	55	CYS	0	0.112	-0.093	9.280	0.142	0.142	0.000	0.000	0.000	0.000
106	A	55	CYS	0	-0.159	0.092	9.784	0.071	0.071	0.000	0.000	0.000	0.000
107	A	56	ILE	0	0.134	-0.093	10.900	-0.188	-0.188	0.000	0.000	0.000	0.000
108	A	56	ILE	0	-0.069	0.111	14.205	0.005	0.005	0.000	0.000	0.000	0.000
109	A	57	ASN	0	0.008	-0.084	12.703	0.093	0.093	0.000	0.000	0.000	0.000
110	A	57	ASN	0	-0.084	0.060	14.294	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	58	ARG	0	0.093	-0.096	11.590	0.067	0.067	0.000	0.000	0.000	0.000
112	A	58	ARG	1	0.786	0.991	8.212	0.016	0.016	0.000	0.000	0.000	0.000
113	A	59	GLU	0	0.092	-0.110	12.534	0.098	0.098	0.000	0.000	0.000	0.000
114	A	59	GLU	-1	-0.921	-0.807	16.500	-0.240	-0.240	0.000	0.000	0.000	0.000
115	A	60	LYS	0	0.083	-0.082	13.713	-0.070	-0.070	0.000	0.000	0.000	0.000
116	A	60	LYS	1	0.889	1.056	11.028	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	61	LEU	0	0.026	-0.092	14.671	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	61	LEU	0	-0.059	0.104	18.533	0.004	0.004	0.000	0.000	0.000	0.000
119	A	62	HIS	0	0.024	-0.079	16.267	0.026	0.026	0.000	0.000	0.000	0.000
120	A	62	HIS	1	0.737	0.978	16.422	0.272	0.272	0.000	0.000	0.000	0.000
121	A	63	THR	0	0.144	-0.035	13.927	-0.091	-0.091	0.000	0.000	0.000	0.000
122	A	63	THR	0	-0.026	0.053	14.094	0.007	0.007	0.000	0.000	0.000	0.000
123	A	64	VAL	0	0.002	-0.073	12.924	0.068	0.068	0.000	0.000	0.000	0.000
124	A	64	VAL	0	-0.013	0.105	11.433	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	65	LYS	0	0.093	-0.099	12.137	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	65	LYS	1	0.904	1.077	13.678	0.289	0.289	0.000	0.000	0.000	0.000
127	A	66	VAL	0	0.090	-0.094	10.893	0.047	0.047	0.000	0.000	0.000	0.000
128	A	66	VAL	0	-0.085	0.104	8.912	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	67	LEU	0	-0.023	-0.133	12.194	0.083	0.083	0.000	0.000	0.000	0.000
130	A	67	LEU	0	-0.090	0.093	16.083	0.023	0.023	0.000	0.000	0.000	0.000
131	A	68	SER	0	0.038	-0.089	14.628	0.062	0.062	0.000	0.000	0.000	0.000
132	A	68	SER	0	-0.028	0.066	16.466	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	69	ALA	0	0.080	-0.113	11.754	-0.042	-0.042	0.000	0.000	0.000	0.000
134	A	69	ALA	0	-0.071	0.097	11.184	-0.062	-0.062	0.000	0.000	0.000	0.000
135	A	70	SER	0	-0.070	-0.081	13.249	0.078	0.078	0.000	0.000	0.000	0.000
136	A	70	SER	0	0.019	0.062	15.525	0.016	0.016	0.000	0.000	0.000	0.000
137	A	71	SER	0	0.082	-0.074	12.176	-0.208	-0.208	0.000	0.000	0.000	0.000
138	A	71	SER	0	-0.004	0.097	12.922	0.046	0.046	0.000	0.000	0.000	0.000
139	A	72	TYR	0	-0.021	-0.124	13.007	0.110	0.110	0.000	0.000	0.000	0.000
140	A	72	TYR	0	-0.051	0.086	13.685	0.000	0.000	0.000	0.000	0.000	0.000
141	A	73	SER	0	-0.016	-0.106	14.905	0.028	0.028	0.000	0.000	0.000	0.000
142	A	73	SER	0	0.038	0.116	18.993	0.029	0.029	0.000	0.000	0.000	0.000
143	A	74	PRO	0	-0.012	-0.117	18.635	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	75	ASP	0	0.097	0.004	21.307	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	75	ASP	-1	-0.907	-0.823	23.435	-0.298	-0.298	0.000	0.000	0.000	0.000
146	A	76	GLU	0	0.070	-0.107	19.370	0.032	0.032	0.000	0.000	0.000	0.000
147	A	76	GLU	-1	-0.857	-0.758	17.640	-0.463	-0.463	0.000	0.000	0.000	0.000
148	A	77	TRP	0	0.081	-0.056	19.127	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	77	TRP	0	0.015	0.092	17.267	0.021	0.021	0.000	0.000	0.000	0.000
150	A	78	GLU	0	0.109	-0.098	19.808	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	78	GLU	-1	-0.963	-0.814	24.490	-0.304	-0.304	0.000	0.000	0.000	0.000
152	A	79	ARG	0	0.043	-0.117	23.288	0.021	0.021	0.000	0.000	0.000	0.000
153	A	79	ARG	1	0.760	0.990	21.615	0.349	0.349	0.000	0.000	0.000	0.000
154	A	80	GLN	0	0.093	-0.076	19.881	0.040	0.040	0.000	0.000	0.000	0.000
155	A	80	GLN	0	-0.108	0.074	18.342	0.026	0.026	0.000	0.000	0.000	0.000
156	A	81	CYS	0	0.123	-0.112	21.417	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	82	LYS	0	0.046	-0.088	23.127	0.013	0.013	0.000	0.000	0.000	0.000
158	A	82	LYS	1	0.789	0.994	26.310	0.266	0.266	0.000	0.000	0.000	0.000
159	A	83	VAL	0	0.029	-0.113	24.575	0.026	0.026	0.000	0.000	0.000	0.000
160	A	83	VAL	0	-0.072	0.114	22.745	0.002	0.002	0.000	0.000	0.000	0.000
161	A	84	ALA	0	0.110	-0.072	22.916	0.020	0.020	0.000	0.000	0.000	0.000
162	A	84	ALA	0	-0.092	0.091	21.993	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	85	GLY	0	-0.070	-0.124	24.009	0.029	0.029	0.000	0.000	0.000	0.000

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