FMO DATABASE

FMODB ID: 989G2

Calculation Name: 3FCN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FCN

Chain ID: A

ChEMBL ID:

UniProt ID: Q2RPE2

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	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	158
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1442748.304957
FMO2-HF: Nuclear repulsion	1379625.056079
FMO2-HF: Total energy	-63123.248878
FMO2-MP2: Total energy	-63306.468847

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:4:GLU)

Summations of interaction energy for fragment #1(A:4:GLU)

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.
47.805	45.263	18.98	-9.509	-6.927	0.081

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.916 / q_NPA : -0.955

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	6	LYS	1	0.902	0.940	1.651	-107.632	-110.685	18.979	-9.264	-6.662	0.081
4	A	7	THR	0	-0.026	-0.039	5.215	-3.741	-3.678	-0.001	-0.005	-0.056	0.000
5	A	8	TYR	0	-0.018	-0.013	8.341	0.536	0.536	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.831	-0.910	11.660	23.153	23.153	0.000	0.000	0.000	0.000
7	A	10	ALA	0	-0.066	-0.018	7.112	0.038	0.038	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.731	-0.867	7.752	31.517	31.517	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.098	0.062	9.619	0.440	0.440	0.000	0.000	0.000	0.000
10	A	13	PHE	0	-0.001	0.010	10.891	-1.095	-1.095	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.006	-0.012	5.167	-0.473	-0.473	0.000	0.000	0.000	0.000
12	A	15	TRP	0	0.002	0.010	8.562	-1.358	-1.358	0.000	0.000	0.000	0.000
13	A	16	CYS	0	-0.046	-0.018	9.933	-1.496	-1.496	0.000	0.000	0.000	0.000
14	A	17	GLN	0	-0.052	-0.036	9.365	-1.447	-1.447	0.000	0.000	0.000	0.000
15	A	18	GLN	0	-0.005	-0.024	3.519	-1.293	-0.845	0.002	-0.240	-0.209	0.000
16	A	19	GLN	0	-0.024	-0.012	8.974	0.542	0.542	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.033	0.031	12.291	-1.202	-1.202	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.836	-0.922	10.816	18.627	18.627	0.000	0.000	0.000	0.000
19	A	22	GLY	0	-0.033	-0.017	12.179	-0.740	-0.740	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.029	-0.020	13.207	-1.022	-1.022	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.849	0.911	15.158	-16.717	-16.717	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.015	-0.004	14.544	-0.804	-0.804	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.017	-0.002	16.569	-0.715	-0.715	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.031	-0.027	18.272	-0.864	-0.864	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.838	0.889	19.442	-13.909	-13.909	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.075	-0.033	18.923	-0.441	-0.441	0.000	0.000	0.000	0.000
27	A	30	ARG	1	0.862	0.930	20.405	-13.155	-13.155	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.812	0.891	23.563	-11.269	-11.269	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.865	-0.916	25.628	11.032	11.032	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.016	-0.008	22.001	0.140	0.140	0.000	0.000	0.000	0.000
31	A	34	PRO	0	-0.006	-0.014	26.316	-0.269	-0.269	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.865	-0.933	28.221	9.579	9.579	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.983	-0.978	30.249	9.014	9.014	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.078	-0.036	23.513	0.161	0.161	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.780	-0.868	26.079	11.065	11.065	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.000	-0.020	20.545	0.365	0.365	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.755	-0.835	20.994	13.587	13.587	0.000	0.000	0.000	0.000
38	A	41	HIS	1	0.868	0.906	21.822	-10.564	-10.564	0.000	0.000	0.000	0.000
39	A	42	ILE	0	0.002	0.010	19.852	0.197	0.197	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.018	-0.013	17.440	0.525	0.525	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.951	-0.976	18.043	12.258	12.258	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.909	-0.954	20.163	12.079	12.079	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.070	-0.026	15.144	0.340	0.340	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.758	-0.854	14.905	16.420	16.420	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.860	-0.928	16.541	13.454	13.454	0.000	0.000	0.000	0.000
46	A	49	MET	0	-0.005	0.010	17.204	-0.375	-0.375	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.089	0.039	15.144	0.111	0.111	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.742	0.840	16.010	-14.516	-14.516	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.052	-0.045	18.234	-0.716	-0.716	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.855	-0.912	16.939	15.334	15.334	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.006	0.008	16.152	-0.219	-0.219	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.840	0.931	18.520	-13.033	-13.033	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.876	-0.942	21.952	11.535	11.535	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.065	0.030	19.679	-0.418	-0.418	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.056	-0.042	20.962	-0.426	-0.426	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.056	-0.029	23.062	-0.697	-0.697	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.043	0.030	23.601	-0.567	-0.567	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.040	0.024	22.683	-0.444	-0.444	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.818	0.880	25.857	-10.666	-10.666	0.000	0.000	0.000	0.000
60	A	63	GLN	0	-0.024	-0.007	28.709	-0.305	-0.305	0.000	0.000	0.000	0.000
61	A	64	ILE	0	0.055	0.033	26.246	-0.470	-0.470	0.000	0.000	0.000	0.000
62	A	65	CYS	0	-0.039	-0.019	28.349	-0.333	-0.333	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.033	-0.012	31.230	-0.365	-0.365	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.833	0.891	33.759	-8.870	-8.870	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.019	0.024	31.349	-0.278	-0.278	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.001	-0.005	33.824	-0.308	-0.308	0.000	0.000	0.000	0.000
67	A	70	MET	0	-0.030	-0.009	36.863	-0.204	-0.204	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.020	0.013	37.779	-0.246	-0.246	0.000	0.000	0.000	0.000
69	A	72	MET	0	-0.050	-0.010	36.300	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	73	SER	0	-0.076	-0.029	39.859	-0.173	-0.173	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.024	-0.006	42.583	-0.233	-0.233	0.000	0.000	0.000	0.000
72	A	75	PRO	0	0.007	0.020	42.354	0.056	0.056	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.872	-0.943	43.375	7.137	7.137	0.000	0.000	0.000	0.000
74	A	77	ALA	0	-0.026	0.002	44.025	-0.136	-0.136	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.040	-0.004	44.622	0.139	0.139	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.882	-0.931	42.999	7.263	7.263	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.859	0.918	38.397	-7.834	-7.834	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.032	0.002	39.232	0.248	0.248	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.855	0.904	38.949	-7.557	-7.557	0.000	0.000	0.000	0.000
80	A	83	TRP	0	-0.001	-0.015	37.246	0.243	0.243	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.998	1.012	34.673	-8.624	-8.624	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.013	-0.011	33.814	0.269	0.269	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.825	-0.886	33.499	8.754	8.754	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.003	0.003	29.907	0.313	0.313	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.000	0.008	29.328	0.357	0.357	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.044	-0.010	28.478	0.466	0.466	0.000	0.000	0.000	0.000
87	A	90	TRP	0	-0.002	-0.024	27.901	0.187	0.187	0.000	0.000	0.000	0.000
88	A	91	HIS	0	-0.025	-0.009	23.176	0.010	0.010	0.000	0.000	0.000	0.000
89	A	92	ASN	0	0.024	0.006	23.716	0.733	0.733	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.020	0.020	23.112	0.381	0.381	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.037	-0.021	20.739	0.548	0.548	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.030	-0.008	19.290	0.867	0.867	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.941	-0.950	18.083	15.446	15.446	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.101	-0.050	18.316	0.299	0.299	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.061	-0.042	15.143	0.838	0.838	0.000	0.000	0.000	0.000
96	A	99	THR	0	-0.006	-0.027	11.090	0.297	0.297	0.000	0.000	0.000	0.000
97	A	100	PRO	0	0.027	-0.007	8.095	-0.625	-0.625	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.025	-0.019	8.895	-0.457	-0.457	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.070	-0.005	9.577	-1.920	-1.920	0.000	0.000	0.000	0.000
100	A	103	ILE	0	0.050	0.028	12.542	-1.639	-1.639	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.912	-0.955	11.980	21.150	21.150	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.823	0.911	13.435	-18.573	-18.573	0.000	0.000	0.000	0.000
103	A	106	ILE	0	0.005	0.017	16.123	-1.178	-1.178	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.832	-0.915	19.185	12.585	12.585	0.000	0.000	0.000	0.000
105	A	108	ILE	0	0.019	-0.009	21.792	-0.635	-0.635	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.012	0.015	24.638	-0.602	-0.602	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.073	-0.040	25.193	-0.664	-0.664	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.007	0.007	22.886	-0.540	-0.540	0.000	0.000	0.000	0.000
109	A	112	TRP	0	0.037	0.007	27.270	-0.330	-0.330	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.942	0.983	29.960	-9.686	-9.686	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.857	0.918	29.707	-9.992	-9.992	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.078	0.033	31.129	-0.311	-0.311	0.000	0.000	0.000	0.000
113	A	116	VAL	0	0.020	0.015	32.967	-0.341	-0.341	0.000	0.000	0.000	0.000
114	A	117	SER	0	-0.097	-0.061	35.408	-0.327	-0.327	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.790	-0.878	33.395	9.220	9.220	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.040	0.026	36.853	-0.211	-0.211	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.914	0.958	38.503	-7.831	-7.831	0.000	0.000	0.000	0.000
118	A	121	ALA	0	-0.021	-0.007	40.685	-0.213	-0.213	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.049	0.021	40.247	-0.174	-0.174	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.034	-0.026	41.413	-0.136	-0.136	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.011	-0.004	44.286	-0.181	-0.181	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.992	-0.981	45.156	6.976	6.976	0.000	0.000	0.000	0.000
123	A	126	ILE	0	-0.034	-0.009	44.306	-0.114	-0.114	0.000	0.000	0.000	0.000
124	A	127	ASN	0	-0.084	-0.034	47.959	-0.121	-0.121	0.000	0.000	0.000	0.000
125	A	128	VAL	0	-0.017	-0.011	46.240	-0.093	-0.093	0.000	0.000	0.000	0.000
126	A	129	ALA	0	-0.017	-0.005	47.063	0.069	0.069	0.000	0.000	0.000	0.000
127	A	130	PRO	0	0.004	-0.011	43.069	0.086	0.086	0.000	0.000	0.000	0.000
128	A	131	GLN	0	0.029	0.020	39.891	-0.088	-0.088	0.000	0.000	0.000	0.000
129	A	132	ALA	0	-0.021	-0.018	43.741	0.007	0.007	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.028	-0.011	42.779	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.003	0.015	37.543	0.217	0.217	0.000	0.000	0.000	0.000
132	A	135	SER	0	0.048	0.020	36.135	-0.117	-0.117	0.000	0.000	0.000	0.000
133	A	136	PHE	0	-0.047	-0.038	34.689	0.119	0.119	0.000	0.000	0.000	0.000
134	A	137	GLN	0	-0.037	-0.020	32.087	0.348	0.348	0.000	0.000	0.000	0.000
135	A	138	ALA	0	0.036	0.020	28.331	-0.145	-0.145	0.000	0.000	0.000	0.000
136	A	139	PRO	0	-0.011	0.009	30.299	0.088	0.088	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.027	-0.014	27.365	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	141	PRO	0	0.034	0.014	22.532	-0.082	-0.082	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.046	0.006	20.571	-0.268	-0.268	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.845	-0.937	17.856	16.869	16.869	0.000	0.000	0.000	0.000
141	A	144	HIS	0	-0.081	-0.037	20.549	0.096	0.096	0.000	0.000	0.000	0.000
142	A	145	PHE	0	-0.055	-0.057	23.555	-0.471	-0.471	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.009	-0.010	17.395	-0.141	-0.141	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.889	-0.925	19.772	14.814	14.814	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.908	-0.953	17.504	16.778	16.778	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.945	-0.968	21.570	12.463	12.463	0.000	0.000	0.000	0.000
147	A	150	PHE	0	-0.097	-0.050	24.325	-0.896	-0.896	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.809	-0.899	26.171	9.593	9.593	0.000	0.000	0.000	0.000
149	A	152	TYR	0	-0.026	-0.034	29.935	-0.253	-0.253	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.813	-0.915	32.263	8.561	8.561	0.000	0.000	0.000	0.000
151	A	154	ALA	0	-0.008	-0.003	31.955	-0.231	-0.231	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.054	-0.039	30.368	0.050	0.050	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.029	-0.026	32.554	-0.143	-0.143	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.054	-0.012	35.944	-0.198	-0.198	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.903	0.953	28.303	-10.870	-10.870	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.017	-0.005	32.197	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.003	0.013	36.285	-0.158	-0.158	0.000	0.000	0.000	0.000
158	A	161	PRO	0	-0.020	-0.010	40.050	0.071	0.071	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)