FMO DATABASE

FMODB ID: 5J57Z

Calculation Name: 3FET-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FET

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HLL5

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	165
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1587522.261175
FMO2-HF: Nuclear repulsion	1525135.270093
FMO2-HF: Total energy	-62386.991083
FMO2-MP2: Total energy	-62571.145368

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2: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.
-3.526	0.127	0.344	-1.568	-2.43	0.004

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / 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].
3	A	0	ALA	0	0.020	0.033	2.747	-4.558	-1.017	0.345	-1.548	-2.339	0.004
4	A	1	MET	0	-0.005	0.003	4.547	-0.193	-0.081	-0.001	-0.020	-0.091	0.000
5	A	2	LYS	1	0.903	0.960	4.964	-1.280	-1.280	0.000	0.000	0.000	0.000
6	A	3	PHE	0	0.030	0.012	8.476	-0.480	-0.480	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.012	0.010	12.126	0.006	0.006	0.000	0.000	0.000	0.000
8	A	5	THR	0	-0.022	-0.040	14.849	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	6	VAL	0	0.021	0.005	17.886	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	7	SER	0	0.026	0.000	21.369	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	8	ASP	-1	-0.876	-0.906	24.924	0.189	0.189	0.000	0.000	0.000	0.000
12	A	9	ASP	-1	-0.821	-0.907	27.421	0.185	0.185	0.000	0.000	0.000	0.000
13	A	10	MET	0	0.033	0.010	23.923	0.026	0.026	0.000	0.000	0.000	0.000
14	A	11	ASN	0	-0.031	-0.011	25.790	0.027	0.027	0.000	0.000	0.000	0.000
15	A	12	PHE	0	-0.019	-0.001	25.890	0.018	0.018	0.000	0.000	0.000	0.000
16	A	13	LEU	0	0.017	-0.004	20.201	0.020	0.020	0.000	0.000	0.000	0.000
17	A	14	ARG	1	0.906	0.955	21.659	-0.223	-0.223	0.000	0.000	0.000	0.000
18	A	15	GLN	0	-0.023	-0.001	22.124	0.035	0.035	0.000	0.000	0.000	0.000
19	A	16	VAL	0	0.020	0.011	19.126	0.025	0.025	0.000	0.000	0.000	0.000
20	A	17	ASN	0	0.046	0.044	17.722	0.051	0.051	0.000	0.000	0.000	0.000
21	A	18	THR	0	-0.016	-0.007	17.553	0.061	0.061	0.000	0.000	0.000	0.000
22	A	19	LEU	0	-0.057	-0.021	19.164	0.022	0.022	0.000	0.000	0.000	0.000
23	A	20	VAL	0	-0.012	-0.022	13.702	0.012	0.012	0.000	0.000	0.000	0.000
24	A	21	ALA	0	0.016	0.005	14.016	0.135	0.135	0.000	0.000	0.000	0.000
25	A	22	GLY	0	-0.062	-0.025	12.985	0.114	0.114	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.846	0.934	12.174	-0.573	-0.573	0.000	0.000	0.000	0.000
27	A	24	GLY	0	0.007	0.003	8.254	0.206	0.206	0.000	0.000	0.000	0.000
28	A	25	ASP	-1	-0.918	-0.941	6.490	1.625	1.625	0.000	0.000	0.000	0.000
29	A	26	MET	0	-0.041	-0.006	8.588	-0.181	-0.181	0.000	0.000	0.000	0.000
30	A	27	ASP	-1	-0.770	-0.811	11.692	0.675	0.675	0.000	0.000	0.000	0.000
31	A	28	SER	0	-0.021	-0.037	13.769	0.009	0.009	0.000	0.000	0.000	0.000
32	A	29	VAL	0	-0.010	-0.005	17.520	-0.040	-0.040	0.000	0.000	0.000	0.000
33	A	30	ILE	0	-0.006	0.004	20.731	0.006	0.006	0.000	0.000	0.000	0.000
34	A	31	ILE	0	-0.018	-0.002	24.084	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	32	GLY	0	-0.006	-0.014	27.334	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	33	GLU	-1	-0.901	-0.958	28.492	0.131	0.131	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.047	0.014	27.975	0.010	0.010	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.867	-0.924	27.113	0.193	0.193	0.000	0.000	0.000	0.000
39	A	36	ALA	0	0.039	0.008	21.991	0.012	0.012	0.000	0.000	0.000	0.000
40	A	37	LYS	1	0.966	0.976	22.277	-0.157	-0.157	0.000	0.000	0.000	0.000
41	A	38	GLY	0	0.021	0.014	21.750	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	39	LEU	0	-0.055	-0.024	19.380	0.014	0.014	0.000	0.000	0.000	0.000
43	A	40	GLY	0	0.006	-0.001	17.049	0.031	0.031	0.000	0.000	0.000	0.000
44	A	41	SER	0	-0.033	-0.013	14.385	0.072	0.072	0.000	0.000	0.000	0.000
45	A	42	LYS	1	0.977	0.998	7.892	-0.930	-0.930	0.000	0.000	0.000	0.000
46	A	43	VAL	0	-0.028	-0.013	13.078	-0.112	-0.112	0.000	0.000	0.000	0.000
47	A	44	LEU	0	-0.037	-0.022	15.393	0.044	0.044	0.000	0.000	0.000	0.000
48	A	45	TYR	0	0.027	0.003	14.928	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	46	ARG	1	0.824	0.900	20.492	-0.190	-0.190	0.000	0.000	0.000	0.000
50	A	47	ALA	0	0.047	0.033	24.219	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	48	LYS	1	0.970	0.980	27.012	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	49	LYS	1	0.967	0.976	30.703	-0.107	-0.107	0.000	0.000	0.000	0.000
53	A	50	GLY	0	-0.031	-0.013	32.662	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	51	THR	0	-0.035	-0.017	29.629	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	52	PRO	0	0.000	0.000	31.890	0.008	0.008	0.000	0.000	0.000	0.000
56	A	53	PHE	0	0.111	0.039	30.144	0.004	0.004	0.000	0.000	0.000	0.000
57	A	54	ASP	-1	-0.686	-0.803	29.209	0.109	0.109	0.000	0.000	0.000	0.000
58	A	55	ALA	0	0.006	0.005	29.213	0.003	0.003	0.000	0.000	0.000	0.000
59	A	56	VAL	0	-0.005	-0.003	25.388	0.004	0.004	0.000	0.000	0.000	0.000
60	A	57	SER	0	0.031	0.006	25.036	0.019	0.019	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.852	-0.869	24.344	0.112	0.112	0.000	0.000	0.000	0.000
62	A	59	GLY	0	0.037	0.019	24.020	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	60	ILE	0	-0.028	-0.019	19.483	0.010	0.010	0.000	0.000	0.000	0.000
64	A	61	LEU	0	0.007	-0.004	19.492	0.025	0.025	0.000	0.000	0.000	0.000
65	A	62	LYS	1	0.857	0.940	19.686	-0.089	-0.089	0.000	0.000	0.000	0.000
66	A	63	ILE	0	-0.013	0.002	15.933	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	64	ALA	0	0.002	0.000	15.177	0.055	0.055	0.000	0.000	0.000	0.000
68	A	65	GLY	0	-0.017	-0.003	14.457	0.054	0.054	0.000	0.000	0.000	0.000
69	A	66	ASN	0	-0.057	-0.023	11.124	-0.088	-0.088	0.000	0.000	0.000	0.000
70	A	67	TYR	0	-0.137	-0.138	10.018	0.143	0.143	0.000	0.000	0.000	0.000
71	A	68	ASP	-1	-0.861	-0.927	8.161	1.244	1.244	0.000	0.000	0.000	0.000
72	A	69	TYR	0	-0.023	-0.012	11.417	-0.208	-0.208	0.000	0.000	0.000	0.000
73	A	70	ILE	0	0.009	0.008	14.322	0.061	0.061	0.000	0.000	0.000	0.000
74	A	71	ALA	0	-0.025	-0.003	17.086	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	72	ILE	0	-0.007	-0.009	19.119	0.006	0.006	0.000	0.000	0.000	0.000
76	A	73	GLY	0	0.067	0.039	22.493	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	74	SER	0	-0.077	-0.065	25.290	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	75	THR	0	-0.017	-0.040	28.254	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	76	GLU	-1	-0.955	-0.991	30.807	0.124	0.124	0.000	0.000	0.000	0.000
80	A	77	VAL	0	0.034	0.015	28.865	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	78	GLY	0	0.027	0.020	27.072	0.003	0.003	0.000	0.000	0.000	0.000
82	A	79	ARG	1	0.882	0.924	26.940	-0.159	-0.159	0.000	0.000	0.000	0.000
83	A	80	GLU	-1	-0.911	-0.947	29.237	0.123	0.123	0.000	0.000	0.000	0.000
84	A	81	ILE	0	-0.056	-0.024	24.297	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	82	ALA	0	0.005	-0.005	24.554	0.004	0.004	0.000	0.000	0.000	0.000
86	A	83	GLY	0	0.011	0.012	25.516	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	84	TYR	0	-0.104	-0.118	26.130	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	85	LEU	0	-0.006	-0.017	20.979	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	86	SER	0	0.010	0.008	23.173	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	87	PHE	0	-0.053	-0.020	24.574	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.857	0.939	24.307	-0.103	-0.103	0.000	0.000	0.000	0.000
92	A	89	THR	0	-0.027	-0.021	19.575	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	90	GLY	0	0.006	0.016	21.489	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	91	PHE	0	-0.014	-0.007	16.455	0.001	0.001	0.000	0.000	0.000	0.000
95	A	92	TYR	0	-0.009	-0.002	21.663	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	93	THR	0	0.012	-0.010	22.135	0.031	0.031	0.000	0.000	0.000	0.000
97	A	94	ALA	0	0.009	0.014	22.575	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	95	THR	0	0.006	-0.016	24.203	0.015	0.015	0.000	0.000	0.000	0.000
99	A	96	GLU	-1	-0.886	-0.928	26.950	0.191	0.191	0.000	0.000	0.000	0.000
100	A	97	ILE	0	-0.035	-0.016	21.054	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	98	PHE	0	0.015	-0.019	25.627	0.006	0.006	0.000	0.000	0.000	0.000
102	A	99	SER	0	-0.065	-0.024	23.215	0.008	0.008	0.000	0.000	0.000	0.000
103	A	100	LEU	0	0.056	0.012	16.124	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.941	-0.968	18.047	0.525	0.525	0.000	0.000	0.000	0.000
105	A	102	PHE	0	0.056	0.026	14.426	0.007	0.007	0.000	0.000	0.000	0.000
106	A	103	ASN	0	-0.047	-0.014	16.480	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	104	GLY	0	0.025	0.002	15.135	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	105	GLN	0	-0.004	-0.005	10.908	0.146	0.146	0.000	0.000	0.000	0.000
109	A	106	LYS	1	0.916	0.963	14.260	-0.179	-0.179	0.000	0.000	0.000	0.000
110	A	107	ALA	0	0.033	0.032	17.043	0.033	0.033	0.000	0.000	0.000	0.000
111	A	108	HIS	1	0.753	0.853	18.210	-0.313	-0.313	0.000	0.000	0.000	0.000
112	A	109	THR	0	-0.006	-0.008	21.245	0.024	0.024	0.000	0.000	0.000	0.000
113	A	110	LYS	1	0.958	0.984	23.337	-0.270	-0.270	0.000	0.000	0.000	0.000
114	A	111	ARG	1	0.961	1.010	26.519	-0.164	-0.164	0.000	0.000	0.000	0.000
115	A	112	PHE	0	0.049	0.023	29.116	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	113	PHE	0	0.006	-0.005	32.736	0.000	0.000	0.000	0.000	0.000	0.000
117	A	114	TYR	0	-0.042	-0.041	35.662	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	115	GLY	0	0.032	0.011	37.813	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	116	GLY	0	0.032	0.026	35.903	0.003	0.003	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.894	0.964	36.976	-0.098	-0.098	0.000	0.000	0.000	0.000
121	A	118	THR	0	-0.001	-0.004	35.667	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	119	VAL	0	0.030	0.015	30.524	0.007	0.007	0.000	0.000	0.000	0.000
123	A	120	ILE	0	-0.012	0.007	30.063	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	121	GLU	-1	-0.867	-0.939	27.249	0.220	0.220	0.000	0.000	0.000	0.000
125	A	122	GLU	-1	-0.931	-0.962	25.354	0.179	0.179	0.000	0.000	0.000	0.000
126	A	123	GLU	-1	-0.787	-0.890	21.583	0.286	0.286	0.000	0.000	0.000	0.000
127	A	124	SER	0	0.014	0.002	22.450	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.897	-0.960	18.698	0.223	0.223	0.000	0.000	0.000	0.000
129	A	126	ALA	0	-0.033	0.015	19.306	0.007	0.007	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.862	0.922	14.865	-0.260	-0.260	0.000	0.000	0.000	0.000
131	A	128	ILE	0	0.002	0.023	17.543	0.048	0.048	0.000	0.000	0.000	0.000
132	A	129	LEU	0	-0.005	-0.010	17.475	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	130	THR	0	0.017	0.013	21.369	0.004	0.004	0.000	0.000	0.000	0.000
134	A	131	VAL	0	-0.013	0.005	21.707	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	132	ALA	0	0.049	0.011	24.812	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	133	PRO	0	0.001	0.000	27.835	0.014	0.014	0.000	0.000	0.000	0.000
137	A	134	GLY	0	-0.011	-0.012	29.925	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	135	VAL	0	-0.052	-0.020	26.680	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	136	ILE	0	-0.039	-0.004	22.904	0.007	0.007	0.000	0.000	0.000	0.000
140	A	137	GLU	-1	-0.911	-0.952	26.392	0.200	0.200	0.000	0.000	0.000	0.000
141	A	138	ALA	0	-0.027	-0.028	24.545	0.025	0.025	0.000	0.000	0.000	0.000
142	A	139	LYS	1	0.932	0.968	20.744	-0.429	-0.429	0.000	0.000	0.000	0.000
143	A	140	ASP	-1	-0.901	-0.948	22.560	0.304	0.304	0.000	0.000	0.000	0.000
144	A	141	LEU	0	-0.013	-0.019	17.350	0.014	0.014	0.000	0.000	0.000	0.000
145	A	142	GLY	0	-0.001	0.013	18.934	0.022	0.022	0.000	0.000	0.000	0.000
146	A	143	THR	0	-0.030	-0.020	15.965	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	144	THR	0	-0.033	-0.032	19.231	0.002	0.002	0.000	0.000	0.000	0.000
148	A	145	PRO	0	-0.013	0.019	16.930	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	146	GLU	-1	-0.821	-0.897	16.450	0.158	0.158	0.000	0.000	0.000	0.000
150	A	147	ILE	0	-0.046	-0.021	18.428	0.030	0.030	0.000	0.000	0.000	0.000
151	A	148	ARG	1	0.871	0.917	14.646	-0.239	-0.239	0.000	0.000	0.000	0.000
152	A	149	ASP	-1	-0.894	-0.933	21.575	0.145	0.145	0.000	0.000	0.000	0.000
153	A	150	LEU	0	-0.056	-0.033	21.286	0.003	0.003	0.000	0.000	0.000	0.000
154	A	151	GLU	-1	-0.902	-0.949	22.832	0.069	0.069	0.000	0.000	0.000	0.000
155	A	152	ILE	0	-0.049	-0.023	24.782	0.007	0.007	0.000	0.000	0.000	0.000
156	A	153	GLY	0	0.021	0.014	27.376	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	154	GLN	0	0.003	-0.015	28.938	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	155	SER	0	-0.076	-0.065	32.115	0.004	0.004	0.000	0.000	0.000	0.000
159	A	156	ARG	1	0.876	0.914	34.252	-0.067	-0.067	0.000	0.000	0.000	0.000
160	A	157	ILE	0	-0.021	0.009	34.784	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	158	LYS	1	0.980	0.991	38.127	-0.059	-0.059	0.000	0.000	0.000	0.000
162	A	159	ILE	0	-0.017	-0.013	37.126	0.002	0.002	0.000	0.000	0.000	0.000
163	A	160	THR	0	-0.023	-0.007	41.627	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	161	LYS	1	0.957	0.980	39.911	-0.084	-0.084	0.000	0.000	0.000	0.000
165	A	162	PHE	0	0.051	0.029	45.234	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)