FMO DATABASE

FMODB ID: 3K92L

Calculation Name: 3EVS-C-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EVS

Chain ID: C

ChEMBL ID:

UniProt ID: P36898

Base Structure: X-ray

Registration Date: 2025-07-14

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	153
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-553019.643731
FMO2-HF: Nuclear repulsion	516535.040998
FMO2-HF: Total energy	-36484.602733
FMO2-MP2: Total energy	-36580.409923

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(C:16:ILE)

Summations of interaction energy for fragment #1(C:16:ILE)

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.
4.875	8.036	1.883	-2.654	-2.387	-0.012

Interaction energy analysis for fragmet #1(C:16:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.127 / q_NPA : 0.007

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	C	17	LEU	0	-0.096	0.161	3.995	-0.470	0.023	0.007	-0.270	-0.230	0.000
5	C	18	ARG	0	0.119	-0.058	3.786	-1.046	0.063	-0.015	-0.520	-0.573	0.003
6	C	18	ARG	1	0.821	1.034	5.855	1.912	1.912	0.000	0.000	0.000	0.000
7	C	19	CYS	0	0.044	-0.141	6.720	0.332	0.332	0.000	0.000	0.000	0.000
8	C	19	CYS	0	-0.205	0.197	8.351	0.062	0.062	0.000	0.000	0.000	0.000
9	C	20	LYS	0	0.112	-0.068	9.714	-0.168	-0.168	0.000	0.000	0.000	0.000
10	C	20	LYS	1	0.816	1.043	14.221	0.300	0.300	0.000	0.000	0.000	0.000
11	C	21	CYS	0	0.107	-0.128	13.344	0.091	0.091	0.000	0.000	0.000	0.000
12	C	21	CYS	0	-0.242	0.252	13.828	-0.037	-0.037	0.000	0.000	0.000	0.000
13	C	22	HIS	0	0.002	-0.085	15.482	-0.063	-0.063	0.000	0.000	0.000	0.000
14	C	22	HIS	0	-0.070	0.066	18.550	-0.011	-0.011	0.000	0.000	0.000	0.000
15	C	23	HIS	0	0.071	-0.122	19.201	-0.024	-0.024	0.000	0.000	0.000	0.000
16	C	23	HIS	0	-0.074	0.056	21.164	0.000	0.000	0.000	0.000	0.000	0.000
17	C	24	HIS	0	0.088	-0.105	18.980	0.013	0.013	0.000	0.000	0.000	0.000
18	C	24	HIS	0	-0.091	0.102	18.628	-0.005	-0.005	0.000	0.000	0.000	0.000
19	C	25	CYS	0	0.157	-0.114	15.785	0.035	0.035	0.000	0.000	0.000	0.000
20	C	26	PRO	0	-0.020	-0.096	12.556	0.009	0.009	0.000	0.000	0.000	0.000
21	C	27	GLU	0	0.154	0.076	15.529	-0.070	-0.070	0.000	0.000	0.000	0.000
22	C	27	GLU	-1	-1.054	-0.866	17.614	-0.318	-0.318	0.000	0.000	0.000	0.000
23	C	28	ASP	0	0.058	-0.186	14.243	0.034	0.034	0.000	0.000	0.000	0.000
24	C	28	ASP	-1	-0.958	-0.854	12.772	-0.322	-0.322	0.000	0.000	0.000	0.000
25	C	29	SER	0	-0.070	-0.147	12.288	-0.159	-0.159	0.000	0.000	0.000	0.000
26	C	29	SER	0	-0.058	0.016	11.503	0.021	0.021	0.000	0.000	0.000	0.000
27	C	30	VAL	0	0.150	0.037	13.352	0.072	0.072	0.000	0.000	0.000	0.000
28	C	30	VAL	0	-0.074	0.092	15.589	-0.004	-0.004	0.000	0.000	0.000	0.000
29	C	31	ASN	0	0.068	-0.089	14.438	-0.062	-0.062	0.000	0.000	0.000	0.000
30	C	31	ASN	0	-0.165	0.030	14.978	-0.022	-0.022	0.000	0.000	0.000	0.000
31	C	32	ASN	0	0.088	-0.036	15.777	-0.023	-0.023	0.000	0.000	0.000	0.000
32	C	32	ASN	0	-0.165	0.016	16.698	-0.012	-0.012	0.000	0.000	0.000	0.000
33	C	33	ILE	0	0.183	-0.079	11.771	0.120	0.120	0.000	0.000	0.000	0.000
34	C	33	ILE	0	-0.122	0.076	9.717	-0.054	-0.054	0.000	0.000	0.000	0.000
35	C	34	CYS	0	0.071	-0.091	9.476	-0.108	-0.108	0.000	0.000	0.000	0.000
36	C	34	CYS	0	-0.145	0.254	8.353	0.007	0.007	0.000	0.000	0.000	0.000
37	C	35	SER	0	0.067	-0.093	5.461	0.134	0.134	0.000	0.000	0.000	0.000
38	C	35	SER	0	-0.044	0.059	4.431	-0.539	-0.530	-0.001	-0.005	-0.002	0.000
39	C	36	THR	0	0.022	-0.056	3.908	-0.402	-0.254	-0.001	-0.050	-0.097	0.000
40	C	36	THR	0	-0.043	0.059	5.311	0.067	0.067	0.000	0.000	0.000	0.000
41	C	37	ASP	0	0.006	-0.131	2.516	1.167	2.658	1.895	-1.781	-1.605	-0.015
42	C	37	ASP	-1	-0.881	-0.822	4.672	2.304	2.216	-0.001	-0.014	0.104	0.000
43	C	38	GLY	0	-0.028	-0.102	4.236	0.085	0.084	-0.001	-0.014	0.016	0.000
44	C	39	TYR	0	0.054	-0.031	7.209	0.672	0.672	0.000	0.000	0.000	0.000
45	C	39	TYR	0	-0.048	0.114	10.471	0.018	0.018	0.000	0.000	0.000	0.000
46	C	40	CYS	0	0.154	-0.101	9.064	-0.162	-0.162	0.000	0.000	0.000	0.000
47	C	41	PHE	0	0.020	-0.090	10.550	0.080	0.080	0.000	0.000	0.000	0.000
48	C	41	PHE	0	-0.056	0.109	13.034	-0.009	-0.009	0.000	0.000	0.000	0.000
49	C	42	THR	0	0.080	-0.081	14.173	-0.077	-0.077	0.000	0.000	0.000	0.000
50	C	42	THR	0	-0.039	0.062	17.144	0.001	0.001	0.000	0.000	0.000	0.000
51	C	43	MET	0	0.165	-0.079	17.518	0.041	0.041	0.000	0.000	0.000	0.000
52	C	43	MET	0	-0.139	0.100	19.591	0.013	0.013	0.000	0.000	0.000	0.000
53	C	44	ILE	0	0.038	-0.107	20.541	-0.031	-0.031	0.000	0.000	0.000	0.000
54	C	44	ILE	0	-0.100	0.096	24.353	-0.003	-0.003	0.000	0.000	0.000	0.000
55	C	45	GLU	0	0.111	-0.136	24.206	0.021	0.021	0.000	0.000	0.000	0.000
56	C	45	GLU	-1	-0.972	-0.823	24.658	0.141	0.141	0.000	0.000	0.000	0.000
57	C	46	GLU	0	0.038	-0.112	26.627	-0.013	-0.013	0.000	0.000	0.000	0.000
58	C	46	GLU	-1	-1.030	-0.855	31.033	0.085	0.085	0.000	0.000	0.000	0.000
59	C	47	ASP	0	0.065	-0.090	30.283	0.007	0.007	0.000	0.000	0.000	0.000
60	C	47	ASP	-1	-0.854	-0.829	29.797	0.049	0.049	0.000	0.000	0.000	0.000
61	C	48	ASP	0	0.097	-0.082	31.080	0.000	0.000	0.000	0.000	0.000	0.000
62	C	48	ASP	-1	-0.980	-0.875	33.258	0.062	0.062	0.000	0.000	0.000	0.000
63	C	49	SER	0	-0.094	-0.093	34.204	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	49	SER	0	-0.091	0.018	33.930	-0.002	-0.002	0.000	0.000	0.000	0.000
65	C	50	GLY	0	0.035	-0.082	33.772	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	51	MET	0	0.015	-0.030	32.757	0.002	0.002	0.000	0.000	0.000	0.000
67	C	51	MET	0	-0.132	0.082	31.847	-0.002	-0.002	0.000	0.000	0.000	0.000
68	C	52	PRO	0	0.014	-0.099	28.446	0.005	0.005	0.000	0.000	0.000	0.000
69	C	53	VAL	0	0.083	-0.034	26.887	-0.012	-0.012	0.000	0.000	0.000	0.000
70	C	53	VAL	0	-0.087	0.137	25.202	-0.002	-0.002	0.000	0.000	0.000	0.000
71	C	54	VAL	0	0.059	-0.103	23.308	0.017	0.017	0.000	0.000	0.000	0.000
72	C	54	VAL	0	-0.110	0.103	21.135	-0.003	-0.003	0.000	0.000	0.000	0.000
73	C	55	THR	0	0.030	-0.122	20.171	-0.035	-0.035	0.000	0.000	0.000	0.000
74	C	55	THR	0	0.005	0.139	19.415	0.012	0.012	0.000	0.000	0.000	0.000
75	C	56	SER	0	0.014	-0.102	16.378	0.039	0.039	0.000	0.000	0.000	0.000
76	C	56	SER	0	-0.048	0.084	15.518	-0.026	-0.026	0.000	0.000	0.000	0.000
77	C	57	GLY	0	0.060	-0.052	12.860	-0.083	-0.083	0.000	0.000	0.000	0.000
78	C	58	CYS	0	0.043	-0.033	9.071	0.066	0.066	0.000	0.000	0.000	0.000
79	C	59	LEU	0	0.039	-0.117	9.910	-0.166	-0.166	0.000	0.000	0.000	0.000
80	C	59	LEU	0	-0.008	0.146	11.439	0.010	0.010	0.000	0.000	0.000	0.000
81	C	60	GLY	0	0.032	-0.064	8.540	0.319	0.319	0.000	0.000	0.000	0.000
82	C	61	LEU	0	0.161	-0.014	8.946	-0.134	-0.134	0.000	0.000	0.000	0.000
83	C	61	LEU	0	-0.110	0.132	8.404	-0.038	-0.038	0.000	0.000	0.000	0.000
84	C	62	GLU	0	0.070	-0.114	10.280	-0.106	-0.106	0.000	0.000	0.000	0.000
85	C	62	GLU	-1	-0.983	-0.833	13.830	0.572	0.572	0.000	0.000	0.000	0.000
86	C	63	GLY	0	-0.029	-0.108	13.737	-0.048	-0.048	0.000	0.000	0.000	0.000
87	C	64	SER	0	0.036	0.010	13.243	-0.157	-0.157	0.000	0.000	0.000	0.000
88	C	64	SER	0	-0.029	0.070	12.536	0.064	0.064	0.000	0.000	0.000	0.000
89	C	65	ASP	0	0.132	-0.121	14.659	-0.038	-0.038	0.000	0.000	0.000	0.000
90	C	65	ASP	-1	-1.020	-0.844	16.563	0.819	0.819	0.000	0.000	0.000	0.000
91	C	66	PHE	0	-0.015	-0.135	17.553	-0.055	-0.055	0.000	0.000	0.000	0.000
92	C	66	PHE	0	-0.103	0.083	19.635	-0.006	-0.006	0.000	0.000	0.000	0.000
93	C	67	GLN	0	0.120	-0.073	17.129	-0.067	-0.067	0.000	0.000	0.000	0.000
94	C	67	GLN	0	-0.091	0.081	15.714	0.069	0.069	0.000	0.000	0.000	0.000
95	C	68	CYS	0	0.059	-0.106	16.321	-0.071	-0.071	0.000	0.000	0.000	0.000
96	C	68	CYS	0	-0.250	0.181	13.257	0.052	0.052	0.000	0.000	0.000	0.000
97	C	69	ARG	0	0.107	-0.081	17.410	0.010	0.010	0.000	0.000	0.000	0.000
98	C	69	ARG	1	0.812	1.042	20.554	-0.493	-0.493	0.000	0.000	0.000	0.000
99	C	70	ASP	0	0.104	-0.106	21.154	0.004	0.004	0.000	0.000	0.000	0.000
100	C	70	ASP	-1	-0.875	-0.766	23.262	0.285	0.285	0.000	0.000	0.000	0.000
101	C	71	THR	0	-0.025	-0.157	24.204	0.000	0.000	0.000	0.000	0.000	0.000
102	C	71	THR	0	-0.012	0.099	24.660	0.002	0.002	0.000	0.000	0.000	0.000
103	C	72	PRO	0	-0.050	-0.101	26.661	-0.008	-0.008	0.000	0.000	0.000	0.000
104	C	73	ILE	0	0.059	-0.004	29.750	0.000	0.000	0.000	0.000	0.000	0.000
105	C	73	ILE	0	-0.077	0.114	27.094	0.002	0.002	0.000	0.000	0.000	0.000
106	C	74	PRO	0	0.005	-0.117	30.767	-0.007	-0.007	0.000	0.000	0.000	0.000
107	C	75	HIS	0	0.026	0.009	33.596	0.002	0.002	0.000	0.000	0.000	0.000
108	C	75	HIS	0	-0.078	0.079	35.056	-0.002	-0.002	0.000	0.000	0.000	0.000
109	C	76	GLN	0	0.144	-0.091	30.530	-0.011	-0.011	0.000	0.000	0.000	0.000
110	C	76	GLN	0	-0.094	0.098	27.689	0.007	0.007	0.000	0.000	0.000	0.000
111	C	77	ARG	0	0.084	-0.107	30.351	0.009	0.009	0.000	0.000	0.000	0.000
112	C	77	ARG	1	0.766	1.040	30.673	-0.106	-0.106	0.000	0.000	0.000	0.000
113	C	78	ARG	0	0.135	-0.102	26.119	-0.013	-0.013	0.000	0.000	0.000	0.000
114	C	78	ARG	1	0.865	1.075	23.255	-0.210	-0.210	0.000	0.000	0.000	0.000
115	C	79	SER	0	-0.025	-0.122	24.243	0.005	0.005	0.000	0.000	0.000	0.000
116	C	79	SER	0	-0.051	0.088	24.216	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	80	ILE	0	0.056	-0.078	19.782	-0.036	-0.036	0.000	0.000	0.000	0.000
118	C	80	ILE	0	-0.093	0.066	16.807	0.001	0.001	0.000	0.000	0.000	0.000
119	C	81	GLU	0	0.101	-0.127	18.316	0.018	0.018	0.000	0.000	0.000	0.000
120	C	81	GLU	-1	-0.984	-0.804	18.445	0.295	0.295	0.000	0.000	0.000	0.000
121	C	82	CYS	0	0.095	-0.130	14.278	-0.043	-0.043	0.000	0.000	0.000	0.000
122	C	83	CYS	0	0.052	-0.111	12.425	-0.026	-0.026	0.000	0.000	0.000	0.000
123	C	83	CYS	0	-0.231	0.226	11.542	0.006	0.006	0.000	0.000	0.000	0.000
124	C	84	THR	0	0.056	-0.135	9.073	0.019	0.019	0.000	0.000	0.000	0.000
125	C	84	THR	0	-0.021	0.114	8.193	-0.030	-0.030	0.000	0.000	0.000	0.000
126	C	85	GLU	0	0.031	-0.096	8.589	0.278	0.278	0.000	0.000	0.000	0.000
127	C	85	GLU	-1	-0.887	-0.799	12.660	0.677	0.677	0.000	0.000	0.000	0.000
128	C	86	ARG	0	0.053	-0.093	9.136	-0.050	-0.050	0.000	0.000	0.000	0.000
129	C	86	ARG	1	0.776	1.019	11.043	-0.190	-0.190	0.000	0.000	0.000	0.000
130	C	87	ASN	0	0.217	-0.026	8.253	0.147	0.147	0.000	0.000	0.000	0.000
131	C	87	ASN	0	-0.119	0.047	6.673	-0.083	-0.083	0.000	0.000	0.000	0.000
132	C	88	GLU	0	0.039	-0.107	9.083	0.054	0.054	0.000	0.000	0.000	0.000
133	C	88	GLU	-1	-0.982	-0.873	11.320	-0.467	-0.467	0.000	0.000	0.000	0.000
134	C	89	CYS	0	0.095	-0.122	11.115	-0.051	-0.051	0.000	0.000	0.000	0.000
135	C	90	ASN	0	0.145	-0.072	12.774	0.019	0.019	0.000	0.000	0.000	0.000
136	C	90	ASN	0	-0.098	0.078	12.741	-0.052	-0.052	0.000	0.000	0.000	0.000
137	C	91	LYS	0	0.009	-0.112	14.517	0.004	0.004	0.000	0.000	0.000	0.000
138	C	91	LYS	1	0.849	1.035	15.469	0.191	0.191	0.000	0.000	0.000	0.000
139	C	92	ASP	0	0.000	-0.071	16.871	-0.026	-0.026	0.000	0.000	0.000	0.000
140	C	92	ASP	-1	-1.004	-0.887	17.662	0.052	0.052	0.000	0.000	0.000	0.000
141	C	93	LEU	0	0.085	-0.120	18.003	0.017	0.017	0.000	0.000	0.000	0.000
142	C	93	LEU	0	-0.082	0.115	15.055	0.001	0.001	0.000	0.000	0.000	0.000
143	C	94	HIS	0	0.011	-0.107	19.039	-0.025	-0.025	0.000	0.000	0.000	0.000
144	C	94	HIS	0	-0.141	0.090	22.357	-0.004	-0.004	0.000	0.000	0.000	0.000
145	C	95	PRO	0	0.121	-0.052	20.534	-0.006	-0.006	0.000	0.000	0.000	0.000
146	C	96	THR	0	0.010	-0.020	23.309	-0.027	-0.027	0.000	0.000	0.000	0.000
147	C	96	THR	0	-0.036	0.080	26.715	-0.004	-0.004	0.000	0.000	0.000	0.000
148	C	97	LEU	0	0.072	-0.110	27.029	0.018	0.018	0.000	0.000	0.000	0.000
149	C	97	LEU	0	-0.077	0.121	28.155	-0.002	-0.002	0.000	0.000	0.000	0.000
150	C	98	PRO	0	0.000	-0.071	28.246	-0.004	-0.004	0.000	0.000	0.000	0.000
151	C	99	PRO	0	0.003	-0.015	30.889	-0.012	-0.012	0.000	0.000	0.000	0.000
152	C	100	LEU	0	-0.035	-0.020	34.510	0.009	0.009	0.000	0.000	0.000	0.000
153	C	100	LEU	0	0.032	0.033	38.214	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:16:ILE)