FMO DATABASE

FMODB ID: 2L6NR

Calculation Name: 2FDQ-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FDQ

Chain ID: A

ChEMBL ID:

UniProt ID: P82934

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	165
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-594985.846052
FMO2-HF: Nuclear repulsion	560204.465812
FMO2-HF: Total energy	-34781.38024
FMO2-MP2: Total energy	-34882.224059

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:SER)

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

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.
-14.535	-9.373	4.797	-4.637	-5.32	-0.041

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.098 / q_NPA : 0.062

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	GLN	0	-0.155	0.051	4.409	-0.778	-0.495	-0.001	-0.114	-0.168	0.000
5	A	3	ALA	0	0.142	-0.089	3.868	-2.612	-1.304	-0.001	-0.669	-0.638	0.003
6	A	3	ALA	0	-0.077	0.101	5.036	0.017	0.058	-0.001	-0.004	-0.036	0.000
7	A	4	GLU	0	0.041	-0.125	3.387	-1.673	-1.623	0.039	0.206	-0.295	0.000
8	A	4	GLU	-1	-0.960	-0.844	2.328	-0.549	2.173	4.413	-4.094	-3.040	-0.033
9	A	5	PHE	0	0.124	-0.074	3.974	-0.681	-0.365	0.000	-0.206	-0.110	0.001
10	A	5	PHE	0	-0.139	0.084	5.091	-0.274	-0.274	0.000	0.000	0.000	0.000
11	A	6	ASP	0	0.068	-0.106	5.840	-0.181	-0.181	0.000	0.000	0.000	0.000
12	A	6	ASP	-1	-0.936	-0.831	7.993	0.981	0.981	0.000	0.000	0.000	0.000
13	A	7	LYS	0	0.082	-0.088	7.612	-0.281	-0.281	0.000	0.000	0.000	0.000
14	A	7	LYS	1	0.773	1.030	7.788	-0.722	-0.722	0.000	0.000	0.000	0.000
15	A	8	ALA	0	0.091	-0.098	7.896	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	8	ALA	0	-0.045	0.103	8.009	-0.063	-0.063	0.000	0.000	0.000	0.000
17	A	9	ALA	0	0.055	-0.114	9.552	-0.093	-0.093	0.000	0.000	0.000	0.000
18	A	9	ALA	0	-0.084	0.102	10.916	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	10	GLU	0	0.044	-0.124	11.736	-0.085	-0.085	0.000	0.000	0.000	0.000
20	A	10	GLU	-1	-0.903	-0.781	12.519	0.320	0.320	0.000	0.000	0.000	0.000
21	A	11	GLU	0	0.123	-0.111	12.526	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	11	GLU	-1	-0.885	-0.781	11.515	0.455	0.455	0.000	0.000	0.000	0.000
23	A	12	VAL	0	0.056	-0.072	13.640	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	12	VAL	0	-0.071	0.090	13.783	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	13	LYS	0	0.023	-0.143	15.460	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	13	LYS	1	0.748	0.983	16.593	-0.223	-0.223	0.000	0.000	0.000	0.000
27	A	14	ASN	0	0.002	-0.063	17.952	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	14	ASN	0	-0.163	0.030	17.085	0.003	0.003	0.000	0.000	0.000	0.000
29	A	15	LEU	0	0.110	-0.111	19.440	0.019	0.019	0.000	0.000	0.000	0.000
30	A	15	LEU	0	-0.090	0.108	17.471	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	16	LYS	0	0.080	-0.093	20.499	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	16	LYS	1	0.836	1.064	23.210	-0.068	-0.068	0.000	0.000	0.000	0.000
33	A	17	THR	0	-0.027	-0.094	23.706	0.005	0.005	0.000	0.000	0.000	0.000
34	A	17	THR	0	0.007	0.085	24.766	0.002	0.002	0.000	0.000	0.000	0.000
35	A	18	LYS	0	0.109	-0.064	23.719	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	18	LYS	1	0.745	0.999	25.661	0.108	0.108	0.000	0.000	0.000	0.000
37	A	19	PRO	0	-0.013	-0.086	20.864	0.002	0.002	0.000	0.000	0.000	0.000
38	A	20	ALA	0	0.113	-0.007	23.722	0.011	0.011	0.000	0.000	0.000	0.000
39	A	20	ALA	0	-0.033	0.131	24.664	0.000	0.000	0.000	0.000	0.000	0.000
40	A	21	ASP	0	0.050	-0.122	23.713	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	21	ASP	-1	-0.941	-0.828	26.799	-0.137	-0.137	0.000	0.000	0.000	0.000
42	A	22	ASP	0	0.046	-0.116	23.628	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	22	ASP	-1	-0.873	-0.826	23.526	-0.205	-0.205	0.000	0.000	0.000	0.000
44	A	23	GLU	0	0.084	-0.113	19.960	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	23	GLU	-1	-0.787	-0.715	19.984	-0.156	-0.156	0.000	0.000	0.000	0.000
46	A	24	MET	0	0.168	-0.055	19.005	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	24	MET	0	-0.171	0.079	21.703	0.000	0.000	0.000	0.000	0.000	0.000
48	A	25	LEU	0	0.051	-0.133	19.789	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	25	LEU	0	-0.091	0.102	22.023	0.002	0.002	0.000	0.000	0.000	0.000
50	A	26	PHE	0	0.113	-0.043	17.947	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	26	PHE	0	-0.071	0.088	13.781	0.012	0.012	0.000	0.000	0.000	0.000
52	A	27	ILE	0	0.082	-0.078	15.065	-0.112	-0.112	0.000	0.000	0.000	0.000
53	A	27	ILE	0	-0.085	0.107	14.182	0.005	0.005	0.000	0.000	0.000	0.000
54	A	28	TYR	0	0.128	-0.076	15.135	-0.068	-0.068	0.000	0.000	0.000	0.000
55	A	28	TYR	0	-0.109	0.064	19.174	0.016	0.016	0.000	0.000	0.000	0.000
56	A	29	SER	0	0.057	-0.094	16.343	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	29	SER	0	-0.067	0.055	17.463	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	30	HIS	0	0.114	-0.072	12.844	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	30	HIS	1	0.733	1.004	11.759	0.787	0.787	0.000	0.000	0.000	0.000
60	A	31	TYR	0	0.208	-0.049	11.770	-0.225	-0.225	0.000	0.000	0.000	0.000
61	A	31	TYR	0	-0.086	0.082	12.253	0.009	0.009	0.000	0.000	0.000	0.000
62	A	32	LYS	0	-0.010	-0.111	12.615	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	32	LYS	1	0.823	1.058	16.527	0.323	0.323	0.000	0.000	0.000	0.000
64	A	33	GLN	0	0.122	-0.060	13.518	0.045	0.045	0.000	0.000	0.000	0.000
65	A	33	GLN	0	-0.117	0.054	12.644	0.076	0.076	0.000	0.000	0.000	0.000
66	A	34	ALA	0	0.100	-0.117	9.285	-0.052	-0.052	0.000	0.000	0.000	0.000
67	A	34	ALA	0	-0.061	0.115	8.416	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	35	THR	0	0.006	-0.102	10.023	-0.104	-0.104	0.000	0.000	0.000	0.000
69	A	35	THR	0	-0.087	0.052	11.215	0.061	0.061	0.000	0.000	0.000	0.000
70	A	36	VAL	0	0.035	-0.089	11.936	0.032	0.032	0.000	0.000	0.000	0.000
71	A	36	VAL	0	-0.117	0.078	16.071	0.016	0.016	0.000	0.000	0.000	0.000
72	A	37	GLY	0	0.018	-0.094	13.837	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	38	ASP	0	0.139	0.017	14.738	0.014	0.014	0.000	0.000	0.000	0.000
74	A	38	ASP	-1	-0.885	-0.788	16.986	-0.598	-0.598	0.000	0.000	0.000	0.000
75	A	39	ILE	0	0.034	-0.107	17.814	0.024	0.024	0.000	0.000	0.000	0.000
76	A	39	ILE	0	-0.102	0.104	20.705	0.000	0.000	0.000	0.000	0.000	0.000
77	A	40	ASN	0	0.053	-0.083	20.718	0.011	0.011	0.000	0.000	0.000	0.000
78	A	40	ASN	0	-0.039	0.072	19.662	0.007	0.007	0.000	0.000	0.000	0.000
79	A	41	THR	0	0.008	-0.087	22.830	0.023	0.023	0.000	0.000	0.000	0.000
80	A	41	THR	0	-0.016	0.057	22.970	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	42	GLU	0	0.121	-0.064	25.306	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	42	GLU	-1	-0.957	-0.831	29.821	-0.159	-0.159	0.000	0.000	0.000	0.000
83	A	43	ARG	0	0.062	-0.116	27.906	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	43	ARG	1	0.734	0.995	28.670	0.184	0.184	0.000	0.000	0.000	0.000
85	A	44	PRO	0	-0.066	-0.122	27.761	0.014	0.014	0.000	0.000	0.000	0.000
86	A	45	GLY	0	0.082	0.032	30.815	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	46	MET	0	0.069	0.017	34.617	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	46	MET	0	-0.098	0.075	36.051	0.003	0.003	0.000	0.000	0.000	0.000
89	A	47	LEU	0	0.075	-0.090	36.892	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	47	LEU	0	-0.008	0.131	38.013	0.001	0.001	0.000	0.000	0.000	0.000
91	A	48	ASP	0	0.129	-0.073	32.531	0.003	0.003	0.000	0.000	0.000	0.000
92	A	48	ASP	-1	-0.869	-0.782	30.829	-0.112	-0.112	0.000	0.000	0.000	0.000
93	A	49	PHE	0	0.081	-0.115	31.305	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	49	PHE	0	-0.028	0.116	32.596	0.000	0.000	0.000	0.000	0.000	0.000
95	A	50	LYS	0	0.120	-0.073	29.147	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	50	LYS	1	0.784	1.011	28.093	0.103	0.103	0.000	0.000	0.000	0.000
97	A	51	GLY	0	0.016	-0.100	27.065	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	52	LYS	0	0.099	0.005	26.603	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	52	LYS	1	0.743	1.006	30.165	0.121	0.121	0.000	0.000	0.000	0.000
100	A	53	ALA	0	0.182	-0.058	26.912	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	53	ALA	0	-0.082	0.112	26.793	0.003	0.003	0.000	0.000	0.000	0.000
102	A	54	LYS	0	0.035	-0.100	22.954	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	54	LYS	1	0.785	1.020	22.749	0.174	0.174	0.000	0.000	0.000	0.000
104	A	55	TRP	0	0.117	-0.059	22.187	-0.039	-0.039	0.000	0.000	0.000	0.000
105	A	55	TRP	0	-0.103	0.057	25.442	0.000	0.000	0.000	0.000	0.000	0.000
106	A	56	ASP	0	0.068	-0.111	23.327	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	56	ASP	-1	-0.901	-0.785	26.083	-0.204	-0.204	0.000	0.000	0.000	0.000
108	A	57	ALA	0	0.144	-0.085	21.665	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	57	ALA	0	-0.082	0.103	20.816	0.002	0.002	0.000	0.000	0.000	0.000
110	A	58	TRP	0	0.113	-0.070	18.746	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	58	TRP	0	-0.121	0.070	16.928	0.063	0.063	0.000	0.000	0.000	0.000
112	A	59	ASN	0	0.097	-0.069	19.496	-0.049	-0.049	0.000	0.000	0.000	0.000
113	A	59	ASN	0	-0.089	0.071	23.783	0.004	0.004	0.000	0.000	0.000	0.000
114	A	60	GLN	0	-0.023	-0.122	21.478	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	60	GLN	0	-0.076	0.093	21.537	0.015	0.015	0.000	0.000	0.000	0.000
116	A	61	LEU	0	0.069	-0.092	16.676	0.009	0.009	0.000	0.000	0.000	0.000
117	A	61	LEU	0	-0.070	0.106	14.649	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	62	LYS	0	0.162	-0.038	16.623	-0.101	-0.101	0.000	0.000	0.000	0.000
119	A	62	LYS	1	0.735	0.995	20.481	0.377	0.377	0.000	0.000	0.000	0.000
120	A	63	GLY	0	-0.007	-0.117	17.493	0.034	0.034	0.000	0.000	0.000	0.000
121	A	64	THR	0	-0.006	-0.004	13.940	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	64	THR	0	-0.100	0.034	11.820	0.002	0.002	0.000	0.000	0.000	0.000
123	A	65	SER	0	0.069	-0.053	10.802	0.070	0.070	0.000	0.000	0.000	0.000
124	A	65	SER	0	-0.068	0.050	9.725	-0.177	-0.177	0.000	0.000	0.000	0.000
125	A	66	LYS	0	0.141	-0.083	8.712	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	66	LYS	1	0.764	1.022	8.097	0.866	0.866	0.000	0.000	0.000	0.000
127	A	67	GLU	0	0.098	-0.096	4.982	-0.403	-0.403	-0.002	-0.005	0.007	0.000
128	A	67	GLU	-1	-0.917	-0.787	3.326	-10.647	-10.140	0.326	-0.033	-0.800	-0.012
129	A	68	ASP	0	0.089	-0.114	5.966	-0.534	-0.534	0.000	0.000	0.000	0.000
130	A	68	ASP	-1	-0.875	-0.774	10.086	-1.586	-1.586	0.000	0.000	0.000	0.000
131	A	69	ALA	0	0.113	-0.072	8.666	0.204	0.204	0.000	0.000	0.000	0.000
132	A	69	ALA	0	-0.093	0.113	9.349	0.059	0.059	0.000	0.000	0.000	0.000
133	A	70	MET	0	0.081	-0.129	5.059	1.047	1.064	-0.002	-0.001	-0.013	0.000
134	A	70	MET	0	-0.099	0.118	3.341	0.333	0.147	0.024	0.311	-0.149	0.000
135	A	71	LYS	0	0.114	-0.067	5.836	0.458	0.458	0.000	0.000	0.000	0.000
136	A	71	LYS	1	0.768	1.032	5.677	1.728	1.728	0.000	0.000	0.000	0.000
137	A	72	SER	0	0.090	-0.053	6.456	0.446	0.446	0.000	0.000	0.000	0.000
138	A	72	SER	0	-0.123	0.011	10.351	0.117	0.117	0.000	0.000	0.000	0.000
139	A	73	TYR	0	0.089	-0.087	9.279	0.311	0.311	0.000	0.000	0.000	0.000
140	A	73	TYR	0	-0.108	0.069	8.824	0.022	0.022	0.000	0.000	0.000	0.000
141	A	74	ILE	0	0.069	-0.116	6.813	0.318	0.318	0.000	0.000	0.000	0.000
142	A	74	ILE	0	-0.070	0.113	3.928	-0.059	0.045	0.002	-0.028	-0.078	0.000
143	A	75	ASP	0	0.048	-0.113	8.264	0.289	0.289	0.000	0.000	0.000	0.000
144	A	75	ASP	-1	-0.959	-0.849	9.550	-1.093	-1.093	0.000	0.000	0.000	0.000
145	A	76	LYS	0	0.101	-0.082	10.758	0.151	0.151	0.000	0.000	0.000	0.000
146	A	76	LYS	1	0.736	0.988	13.407	0.344	0.344	0.000	0.000	0.000	0.000
147	A	77	VAL	0	0.091	-0.105	11.850	0.072	0.072	0.000	0.000	0.000	0.000
148	A	77	VAL	0	-0.072	0.112	10.863	0.015	0.015	0.000	0.000	0.000	0.000
149	A	78	GLU	0	0.059	-0.124	11.715	0.099	0.099	0.000	0.000	0.000	0.000
150	A	78	GLU	-1	-0.897	-0.782	10.489	0.158	0.158	0.000	0.000	0.000	0.000
151	A	79	GLU	0	0.105	-0.091	13.075	0.071	0.071	0.000	0.000	0.000	0.000
152	A	79	GLU	-1	-0.926	-0.786	15.745	-0.307	-0.307	0.000	0.000	0.000	0.000
153	A	80	LEU	0	0.017	-0.119	16.025	0.038	0.038	0.000	0.000	0.000	0.000
154	A	80	LEU	0	-0.049	0.098	16.601	0.003	0.003	0.000	0.000	0.000	0.000
155	A	81	LYS	0	0.081	-0.114	15.860	0.015	0.015	0.000	0.000	0.000	0.000
156	A	81	LYS	1	0.735	0.978	12.255	-0.251	-0.251	0.000	0.000	0.000	0.000
157	A	82	LYS	0	0.012	-0.102	17.160	0.042	0.042	0.000	0.000	0.000	0.000
158	A	82	LYS	1	0.744	0.989	14.425	0.041	0.041	0.000	0.000	0.000	0.000
159	A	83	LYS	0	0.075	-0.084	19.464	0.017	0.017	0.000	0.000	0.000	0.000
160	A	83	LYS	1	0.747	1.007	20.828	0.140	0.140	0.000	0.000	0.000	0.000
161	A	84	TYR	0	0.000	-0.124	20.945	0.003	0.003	0.000	0.000	0.000	0.000
162	A	84	TYR	0	-0.132	0.041	20.774	0.000	0.000	0.000	0.000	0.000	0.000
163	A	85	GLY	0	0.048	-0.078	20.497	0.014	0.014	0.000	0.000	0.000	0.000
164	A	86	ILE	0	-0.085	-0.052	19.152	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	86	ILE	0	0.069	0.046	17.042	0.007	0.007	0.000	0.000	0.000	0.000

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