FMO DATABASE

FMODB ID: YNJL2

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	OptHSide
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	-574828.365134
FMO2-HF: Nuclear repulsion	540032.665487
FMO2-HF: Total energy	-34795.699647
FMO2-MP2: Total energy	-34891.344281

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.
-1.77	2.241	1.618	-2.324	-3.304	0.021

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 : 0.114 / q_NPA : -0.008

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	-0.864	-0.773	3.622	-0.302	0.338	0.017	-0.276	-0.381	0.001
5	A	3	TRP	0	0.013	-0.136	3.700	-3.333	-0.891	-0.027	-1.349	-1.066	0.011
6	A	3	TRP	0	-0.106	0.102	3.542	0.116	0.095	0.016	0.346	-0.340	-0.001
7	A	4	LEU	0	0.104	-0.113	6.140	0.414	0.414	0.000	0.000	0.000	0.000
8	A	4	LEU	0	-0.074	0.120	8.382	0.061	0.061	0.000	0.000	0.000	0.000
9	A	5	VAL	0	0.135	-0.114	9.671	-0.134	-0.134	0.000	0.000	0.000	0.000
10	A	5	VAL	0	-0.116	0.124	11.652	0.016	0.016	0.000	0.000	0.000	0.000
11	A	6	LYS	0	0.045	-0.118	12.309	0.158	0.158	0.000	0.000	0.000	0.000
12	A	6	LYS	1	0.875	1.067	12.200	0.731	0.731	0.000	0.000	0.000	0.000
13	A	7	LYS	0	0.024	-0.154	14.505	0.114	0.114	0.000	0.000	0.000	0.000
14	A	7	LYS	1	0.850	1.049	16.956	0.528	0.528	0.000	0.000	0.000	0.000
15	A	8	SER	0	0.075	0.002	16.079	-0.094	-0.094	0.000	0.000	0.000	0.000
16	A	8	SER	0	-0.036	0.051	17.576	0.014	0.014	0.000	0.000	0.000	0.000
17	A	9	CYS	0	0.120	-0.098	18.419	0.048	0.048	0.000	0.000	0.000	0.000
18	A	9	CYS	0	-0.276	0.169	20.018	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	10	CYS	0	0.092	-0.033	20.528	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	10	CYS	0	-0.122	0.059	23.485	0.007	0.007	0.000	0.000	0.000	0.000
21	A	11	ASN	0	0.166	-0.138	23.155	0.003	0.003	0.000	0.000	0.000	0.000
22	A	11	ASN	0	-0.069	0.198	23.486	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	12	LYS	0	0.083	-0.092	25.245	0.000	0.000	0.000	0.000	0.000	0.000
24	A	12	LYS	1	0.890	1.059	29.173	0.216	0.216	0.000	0.000	0.000	0.000
25	A	13	GLN	0	0.025	-0.084	28.565	0.007	0.007	0.000	0.000	0.000	0.000
26	A	13	GLN	0	-0.073	0.074	29.705	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	14	ASP	0	0.106	-0.031	24.936	0.015	0.015	0.000	0.000	0.000	0.000
28	A	14	ASP	-1	-0.935	-0.875	23.901	-0.279	-0.279	0.000	0.000	0.000	0.000
29	A	15	ASN	0	0.174	-0.056	22.524	0.001	0.001	0.000	0.000	0.000	0.000
30	A	15	ASN	0	-0.195	0.010	21.699	0.013	0.013	0.000	0.000	0.000	0.000
31	A	16	ARG	0	0.034	-0.108	19.565	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	16	ARG	1	0.824	1.010	19.682	0.332	0.332	0.000	0.000	0.000	0.000
33	A	17	HIS	0	0.026	-0.089	18.414	0.049	0.049	0.000	0.000	0.000	0.000
34	A	17	HIS	0	-0.093	0.076	17.455	0.006	0.006	0.000	0.000	0.000	0.000
35	A	18	VAL	0	0.164	-0.097	17.039	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	18	VAL	0	-0.086	0.135	17.350	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	19	LEU	0	-0.023	-0.153	13.933	0.093	0.093	0.000	0.000	0.000	0.000
38	A	19	LEU	0	-0.033	0.111	12.955	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	20	MET	0	0.134	-0.053	13.452	-0.064	-0.064	0.000	0.000	0.000	0.000
40	A	20	MET	0	-0.174	0.071	13.620	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	21	LEU	0	0.007	-0.150	9.311	0.204	0.204	0.000	0.000	0.000	0.000
42	A	21	LEU	0	-0.024	0.134	8.286	-0.074	-0.074	0.000	0.000	0.000	0.000
43	A	22	CYS	0	0.112	-0.048	8.561	0.054	0.054	0.000	0.000	0.000	0.000
44	A	22	CYS	0	-0.168	0.046	9.679	0.201	0.201	0.000	0.000	0.000	0.000
45	A	23	ASP	0	0.146	-0.074	5.364	-0.097	-0.112	-0.002	-0.002	0.019	0.000
46	A	23	ASP	-1	-0.850	-0.806	4.594	-1.876	-1.787	-0.001	-0.006	-0.082	0.000
47	A	24	ALA	0	0.081	-0.099	5.876	0.525	0.525	0.000	0.000	0.000	0.000
48	A	24	ALA	0	-0.092	0.112	6.403	0.075	0.075	0.000	0.000	0.000	0.000
49	A	25	GLY	0	0.027	-0.099	7.765	0.307	0.307	0.000	0.000	0.000	0.000
50	A	26	GLY	0	-0.061	-0.034	8.845	0.144	0.144	0.000	0.000	0.000	0.000
51	A	27	ALA	0	0.115	0.023	9.696	0.095	0.095	0.000	0.000	0.000	0.000
52	A	27	ALA	0	-0.073	0.105	9.426	0.033	0.033	0.000	0.000	0.000	0.000
53	A	28	ILE	0	-0.006	-0.135	8.075	0.275	0.275	0.000	0.000	0.000	0.000
54	A	28	ILE	0	-0.043	0.113	6.332	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	29	LYS	0	0.078	-0.079	8.585	-0.387	-0.387	0.000	0.000	0.000	0.000
56	A	29	LYS	1	0.800	1.006	11.558	0.852	0.852	0.000	0.000	0.000	0.000
57	A	30	MET	0	0.068	-0.117	9.698	0.230	0.230	0.000	0.000	0.000	0.000
58	A	30	MET	0	-0.071	0.119	7.885	0.029	0.029	0.000	0.000	0.000	0.000
59	A	31	ILE	0	0.108	-0.108	10.925	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	31	ILE	0	-0.101	0.117	14.781	0.017	0.017	0.000	0.000	0.000	0.000
61	A	32	ALA	0	0.092	-0.101	11.923	0.029	0.029	0.000	0.000	0.000	0.000
62	A	32	ALA	0	-0.085	0.095	11.113	-0.063	-0.063	0.000	0.000	0.000	0.000
63	A	33	GLU	0	0.153	-0.102	13.276	0.002	0.002	0.000	0.000	0.000	0.000
64	A	33	GLU	-1	-0.991	-0.802	16.675	-0.464	-0.464	0.000	0.000	0.000	0.000
65	A	34	VAL	0	-0.002	-0.111	14.333	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	34	VAL	0	-0.057	0.091	12.488	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	35	LYS	0	0.173	-0.074	15.257	0.055	0.055	0.000	0.000	0.000	0.000
68	A	35	LYS	1	0.722	1.008	17.525	0.338	0.338	0.000	0.000	0.000	0.000
69	A	36	SER	0	-0.031	-0.132	16.217	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	36	SER	0	-0.018	0.076	16.134	0.004	0.004	0.000	0.000	0.000	0.000
71	A	37	ASP	0	0.171	-0.037	17.960	0.004	0.004	0.000	0.000	0.000	0.000
72	A	37	ASP	-1	-0.910	-0.811	20.886	-0.284	-0.284	0.000	0.000	0.000	0.000
73	A	38	PHE	0	-0.043	-0.131	18.979	0.040	0.040	0.000	0.000	0.000	0.000
74	A	38	PHE	0	-0.063	0.084	18.107	0.007	0.007	0.000	0.000	0.000	0.000
75	A	39	ALA	0	0.166	-0.079	18.884	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	39	ALA	0	-0.100	0.102	21.174	0.009	0.009	0.000	0.000	0.000	0.000
77	A	40	VAL	0	0.090	-0.084	15.766	0.024	0.024	0.000	0.000	0.000	0.000
78	A	40	VAL	0	-0.114	0.102	13.859	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	41	LYS	0	0.050	-0.156	16.956	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	41	LYS	1	0.852	1.099	18.965	0.403	0.403	0.000	0.000	0.000	0.000
81	A	42	VAL	0	0.148	-0.080	16.081	-0.069	-0.069	0.000	0.000	0.000	0.000
82	A	42	VAL	0	-0.130	0.075	16.560	0.011	0.011	0.000	0.000	0.000	0.000
83	A	43	GLY	0	-0.068	-0.143	15.098	0.077	0.077	0.000	0.000	0.000	0.000
84	A	44	ASP	0	0.093	0.018	13.723	0.053	0.053	0.000	0.000	0.000	0.000
85	A	44	ASP	-1	-0.885	-0.782	13.424	-0.595	-0.595	0.000	0.000	0.000	0.000
86	A	45	LEU	0	0.169	-0.095	9.727	-0.224	-0.224	0.000	0.000	0.000	0.000
87	A	45	LEU	0	-0.120	0.109	7.349	0.044	0.044	0.000	0.000	0.000	0.000
88	A	46	LEU	0	0.000	-0.094	8.332	0.351	0.351	0.000	0.000	0.000	0.000
89	A	46	LEU	0	-0.086	0.083	7.918	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	47	SER	0	0.034	-0.107	5.548	-1.183	-1.183	0.000	0.000	0.000	0.000
91	A	47	SER	0	-0.026	0.049	6.423	0.137	0.137	0.000	0.000	0.000	0.000
92	A	48	PRO	0	-0.006	-0.085	2.128	-0.599	0.042	1.614	-0.956	-1.299	0.010
93	A	49	LEU	0	0.033	0.001	5.406	0.411	0.411	0.000	0.000	0.000	0.000
94	A	49	LEU	0	-0.103	0.052	9.440	0.032	0.032	0.000	0.000	0.000	0.000
95	A	50	GLN	0	0.130	-0.056	8.605	0.272	0.272	0.000	0.000	0.000	0.000
96	A	50	GLN	0	-0.114	0.056	11.038	-0.062	-0.062	0.000	0.000	0.000	0.000
97	A	51	ASN	0	0.069	-0.066	7.887	-0.153	-0.153	0.000	0.000	0.000	0.000
98	A	51	ASN	0	-0.089	0.073	10.931	0.066	0.066	0.000	0.000	0.000	0.000
99	A	52	ALA	0	0.126	-0.085	8.066	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	52	ALA	0	-0.070	0.113	10.390	0.019	0.019	0.000	0.000	0.000	0.000
101	A	53	LEU	0	0.145	-0.103	9.333	-0.089	-0.089	0.000	0.000	0.000	0.000
102	A	53	LEU	0	-0.146	0.087	10.870	0.033	0.033	0.000	0.000	0.000	0.000
103	A	54	TYR	0	0.058	-0.082	8.278	0.088	0.088	0.000	0.000	0.000	0.000
104	A	54	TYR	0	-0.084	0.094	3.342	0.622	0.857	0.001	-0.081	-0.155	0.000
105	A	55	CYS	0	0.123	-0.087	9.030	0.154	0.154	0.000	0.000	0.000	0.000
106	A	55	CYS	0	-0.166	0.090	9.207	0.068	0.068	0.000	0.000	0.000	0.000
107	A	56	ILE	0	0.112	-0.116	10.356	-0.250	-0.250	0.000	0.000	0.000	0.000
108	A	56	ILE	0	-0.056	0.119	13.664	0.001	0.001	0.000	0.000	0.000	0.000
109	A	57	ASN	0	0.045	-0.085	11.890	0.104	0.104	0.000	0.000	0.000	0.000
110	A	57	ASN	0	-0.090	0.059	13.626	-0.067	-0.067	0.000	0.000	0.000	0.000
111	A	58	ARG	0	0.113	-0.074	11.137	0.082	0.082	0.000	0.000	0.000	0.000
112	A	58	ARG	1	0.764	1.013	7.668	-0.141	-0.141	0.000	0.000	0.000	0.000
113	A	59	GLU	0	0.077	-0.138	12.004	0.109	0.109	0.000	0.000	0.000	0.000
114	A	59	GLU	-1	-0.927	-0.808	15.821	-0.252	-0.252	0.000	0.000	0.000	0.000
115	A	60	LYS	0	0.095	-0.079	13.262	-0.071	-0.071	0.000	0.000	0.000	0.000
116	A	60	LYS	1	0.902	1.062	11.152	-0.081	-0.081	0.000	0.000	0.000	0.000
117	A	61	LEU	0	0.064	-0.101	14.255	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	61	LEU	0	-0.073	0.110	18.591	0.003	0.003	0.000	0.000	0.000	0.000
119	A	62	HIS	0	-0.009	-0.106	15.862	0.020	0.020	0.000	0.000	0.000	0.000
120	A	62	HIS	1	0.745	1.000	16.003	0.280	0.280	0.000	0.000	0.000	0.000
121	A	63	THR	0	0.133	-0.049	13.559	-0.087	-0.087	0.000	0.000	0.000	0.000
122	A	63	THR	0	-0.035	0.060	13.780	0.004	0.004	0.000	0.000	0.000	0.000
123	A	64	VAL	0	0.008	-0.073	12.638	0.071	0.071	0.000	0.000	0.000	0.000
124	A	64	VAL	0	-0.014	0.090	11.226	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	65	LYS	0	0.139	-0.055	11.960	-0.083	-0.083	0.000	0.000	0.000	0.000
126	A	65	LYS	1	0.873	1.059	14.107	0.307	0.307	0.000	0.000	0.000	0.000
127	A	66	VAL	0	0.070	-0.126	10.930	0.054	0.054	0.000	0.000	0.000	0.000
128	A	66	VAL	0	-0.096	0.110	8.985	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	67	LEU	0	0.023	-0.133	12.291	0.058	0.058	0.000	0.000	0.000	0.000
130	A	67	LEU	0	-0.091	0.106	16.186	0.025	0.025	0.000	0.000	0.000	0.000
131	A	68	SER	0	0.021	-0.105	14.441	0.065	0.065	0.000	0.000	0.000	0.000
132	A	68	SER	0	0.010	0.097	16.332	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	69	ALA	0	0.045	-0.095	11.586	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	69	ALA	0	-0.080	0.093	11.074	-0.067	-0.067	0.000	0.000	0.000	0.000
135	A	70	SER	0	-0.048	-0.079	13.098	0.082	0.082	0.000	0.000	0.000	0.000
136	A	70	SER	0	0.057	0.092	15.516	0.017	0.017	0.000	0.000	0.000	0.000
137	A	71	SER	0	0.099	-0.050	12.275	-0.189	-0.189	0.000	0.000	0.000	0.000
138	A	71	SER	0	0.018	0.093	12.727	0.041	0.041	0.000	0.000	0.000	0.000
139	A	72	TYR	0	-0.010	-0.119	13.269	0.089	0.089	0.000	0.000	0.000	0.000
140	A	72	TYR	0	-0.066	0.085	13.872	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	73	SER	0	0.010	-0.095	15.204	0.025	0.025	0.000	0.000	0.000	0.000
142	A	73	SER	0	0.026	0.123	19.276	0.026	0.026	0.000	0.000	0.000	0.000
143	A	74	PRO	0	-0.010	-0.133	18.858	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	75	ASP	0	0.097	0.022	21.342	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	75	ASP	-1	-0.948	-0.845	23.713	-0.281	-0.281	0.000	0.000	0.000	0.000
146	A	76	GLU	0	0.093	-0.099	19.861	0.026	0.026	0.000	0.000	0.000	0.000
147	A	76	GLU	-1	-0.899	-0.800	18.185	-0.442	-0.442	0.000	0.000	0.000	0.000
148	A	77	TRP	0	0.126	-0.036	19.423	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	77	TRP	0	0.017	0.095	17.286	0.023	0.023	0.000	0.000	0.000	0.000
150	A	78	GLU	0	0.078	-0.101	20.139	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	78	GLU	-1	-0.967	-0.812	24.742	-0.305	-0.305	0.000	0.000	0.000	0.000
152	A	79	ARG	0	0.052	-0.144	23.681	0.019	0.019	0.000	0.000	0.000	0.000
153	A	79	ARG	1	0.765	1.002	22.230	0.335	0.335	0.000	0.000	0.000	0.000
154	A	80	GLN	0	0.009	-0.103	20.150	0.038	0.038	0.000	0.000	0.000	0.000
155	A	80	GLN	0	-0.076	0.081	18.693	0.026	0.026	0.000	0.000	0.000	0.000
156	A	81	CYS	0	0.109	-0.093	21.677	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	82	LYS	0	0.070	-0.076	23.159	0.015	0.015	0.000	0.000	0.000	0.000
158	A	82	LYS	1	0.780	0.982	26.307	0.270	0.270	0.000	0.000	0.000	0.000
159	A	83	VAL	0	0.035	-0.126	24.501	0.020	0.020	0.000	0.000	0.000	0.000
160	A	83	VAL	0	-0.055	0.116	22.500	0.002	0.002	0.000	0.000	0.000	0.000
161	A	84	ALA	0	0.077	-0.061	23.079	0.017	0.017	0.000	0.000	0.000	0.000
162	A	84	ALA	0	-0.102	0.081	22.157	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	85	GLY	0	-0.054	-0.120	23.958	0.023	0.023	0.000	0.000	0.000	0.000

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