FMO DATABASE

FMODB ID: LN4J9

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:

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

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	-1442416.733288
FMO2-HF: Nuclear repulsion	1379294.075321
FMO2-HF: Total energy	-63122.657967
FMO2-MP2: Total energy	-63305.868924

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.
55.274	60.278	8.284	-6.207	-7.08	0.045

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 : -0.934 / q_NPA : -0.984

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	0.928	0.969	2.227	-99.649	-95.186	8.284	-5.962	-6.785	0.045
4	A	7	THR	0	0.017	0.003	4.849	-3.615	-3.536	-0.001	-0.009	-0.068	0.000
5	A	8	TYR	0	-0.014	-0.017	8.077	0.490	0.490	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.878	-0.948	11.405	22.000	22.000	0.000	0.000	0.000	0.000
7	A	10	ALA	0	-0.071	-0.020	7.217	0.034	0.034	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.736	-0.876	7.753	31.233	31.233	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.099	0.062	9.541	0.413	0.413	0.000	0.000	0.000	0.000
10	A	13	PHE	0	-0.015	0.000	10.924	-1.099	-1.099	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.004	-0.011	5.127	-0.512	-0.512	0.000	0.000	0.000	0.000
12	A	15	TRP	0	0.001	0.013	8.519	-1.230	-1.230	0.000	0.000	0.000	0.000
13	A	16	CYS	0	-0.036	-0.012	9.874	-1.448	-1.448	0.000	0.000	0.000	0.000
14	A	17	GLN	0	-0.047	-0.028	9.337	-1.414	-1.414	0.000	0.000	0.000	0.000
15	A	18	GLN	0	0.006	-0.014	3.535	-1.370	-0.908	0.001	-0.236	-0.227	0.000
16	A	19	GLN	0	-0.030	-0.015	8.898	0.891	0.891	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.031	0.032	12.215	-1.175	-1.175	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.881	-0.944	10.430	19.613	19.613	0.000	0.000	0.000	0.000
19	A	22	GLY	0	-0.042	-0.028	12.085	-0.755	-0.755	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.025	-0.013	13.207	-1.011	-1.011	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.854	0.921	15.746	-16.077	-16.077	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.027	-0.005	14.534	-0.809	-0.809	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.014	-0.016	16.569	-0.665	-0.665	0.000	0.000	0.000	0.000
24	A	27	SER	0	0.018	0.008	18.287	-0.827	-0.827	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.820	0.878	19.270	-13.914	-13.914	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.059	-0.008	19.023	-0.468	-0.468	0.000	0.000	0.000	0.000
27	A	30	ARG	1	0.918	0.962	18.973	-13.777	-13.777	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.819	0.889	23.579	-11.269	-11.269	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.912	-0.945	25.786	10.841	10.841	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.022	-0.006	22.099	0.158	0.158	0.000	0.000	0.000	0.000
31	A	34	PRO	0	-0.020	-0.018	26.201	-0.278	-0.278	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.859	-0.931	28.230	9.572	9.572	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.976	-0.976	30.255	8.983	8.983	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.085	-0.039	23.536	0.155	0.155	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.779	-0.877	26.093	11.032	11.032	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.007	-0.026	20.638	0.371	0.371	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.786	-0.860	20.916	13.321	13.321	0.000	0.000	0.000	0.000
38	A	41	HIS	1	0.854	0.907	21.747	-10.436	-10.436	0.000	0.000	0.000	0.000
39	A	42	ILE	0	0.007	0.014	19.721	0.187	0.187	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.027	-0.019	17.392	0.517	0.517	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.941	-0.977	17.971	12.258	12.258	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.877	-0.937	20.096	12.083	12.083	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.073	-0.028	15.057	0.359	0.359	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.796	-0.894	15.225	16.243	16.243	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.931	-0.968	16.477	13.364	13.364	0.000	0.000	0.000	0.000
46	A	49	MET	0	-0.031	-0.016	17.108	-0.352	-0.352	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.099	0.040	15.095	0.125	0.125	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.866	0.927	15.962	-14.651	-14.651	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.049	-0.039	18.192	-0.662	-0.662	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.851	-0.910	16.979	15.290	15.290	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.003	0.011	16.176	-0.220	-0.220	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.848	0.923	18.496	-12.997	-12.997	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.885	-0.946	21.928	11.566	11.566	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.075	0.035	19.686	-0.420	-0.420	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.051	-0.032	20.876	-0.435	-0.435	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.067	-0.035	23.053	-0.688	-0.688	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.055	0.037	23.441	-0.552	-0.552	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.030	0.020	22.630	-0.447	-0.447	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.825	0.880	25.809	-10.631	-10.631	0.000	0.000	0.000	0.000
60	A	63	GLN	0	-0.049	-0.024	28.708	-0.177	-0.177	0.000	0.000	0.000	0.000
61	A	64	ILE	0	0.059	0.039	26.225	-0.461	-0.461	0.000	0.000	0.000	0.000
62	A	65	CYS	0	-0.033	-0.018	28.257	-0.343	-0.343	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.030	-0.007	31.164	-0.363	-0.363	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.842	0.901	33.706	-8.815	-8.815	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.015	0.027	31.222	-0.275	-0.275	0.000	0.000	0.000	0.000
66	A	69	ILE	0	-0.003	-0.007	33.798	-0.302	-0.302	0.000	0.000	0.000	0.000
67	A	70	MET	0	-0.043	-0.019	36.786	-0.202	-0.202	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.021	0.017	37.729	-0.243	-0.243	0.000	0.000	0.000	0.000
69	A	72	MET	0	-0.046	-0.014	36.302	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	73	SER	0	-0.046	-0.008	39.808	-0.199	-0.199	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.026	-0.006	42.512	-0.227	-0.227	0.000	0.000	0.000	0.000
72	A	75	PRO	0	0.001	0.010	42.271	0.053	0.053	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.879	-0.948	43.296	7.060	7.060	0.000	0.000	0.000	0.000
74	A	77	ALA	0	-0.034	0.001	43.948	-0.130	-0.130	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.034	-0.001	44.565	0.142	0.142	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.929	-0.965	43.245	7.152	7.152	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.875	0.930	38.279	-7.819	-7.819	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.026	0.010	39.184	0.249	0.249	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.918	0.947	38.913	-7.593	-7.593	0.000	0.000	0.000	0.000
80	A	83	TRP	0	0.010	-0.009	37.144	0.243	0.243	0.000	0.000	0.000	0.000
81	A	84	ARG	1	1.016	1.014	34.336	-8.652	-8.652	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.049	-0.023	33.776	0.392	0.392	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.796	-0.888	33.478	8.725	8.725	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.003	-0.004	29.835	0.306	0.306	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.009	0.004	29.294	0.340	0.340	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.038	-0.005	28.456	0.471	0.471	0.000	0.000	0.000	0.000
87	A	90	TRP	0	0.010	-0.019	27.895	0.135	0.135	0.000	0.000	0.000	0.000
88	A	91	HIS	0	-0.030	-0.002	23.099	0.040	0.040	0.000	0.000	0.000	0.000
89	A	92	ASN	0	0.037	0.007	23.691	0.689	0.689	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.011	0.020	23.110	0.367	0.367	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.038	-0.023	20.715	0.529	0.529	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.033	-0.016	19.262	0.850	0.850	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.941	-0.949	18.077	15.367	15.367	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.100	-0.046	18.345	0.300	0.300	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.068	-0.042	15.135	0.825	0.825	0.000	0.000	0.000	0.000
96	A	99	THR	0	-0.004	-0.023	11.110	0.349	0.349	0.000	0.000	0.000	0.000
97	A	100	PRO	0	0.029	-0.008	8.061	-0.524	-0.524	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.022	-0.016	8.894	-0.445	-0.445	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.074	-0.008	9.583	-1.918	-1.918	0.000	0.000	0.000	0.000
100	A	103	ILE	0	0.058	0.036	12.343	-1.562	-1.562	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.905	-0.952	12.521	20.588	20.588	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.811	0.907	13.447	-18.619	-18.619	0.000	0.000	0.000	0.000
103	A	106	ILE	0	0.006	0.017	16.124	-1.167	-1.167	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.849	-0.929	19.190	12.644	12.644	0.000	0.000	0.000	0.000
105	A	108	ILE	0	0.028	-0.004	21.799	-0.637	-0.637	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.005	0.011	24.653	-0.592	-0.592	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.062	-0.030	25.156	-0.664	-0.664	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.005	0.008	22.982	-0.536	-0.536	0.000	0.000	0.000	0.000
109	A	112	TRP	0	0.036	0.009	27.272	-0.312	-0.312	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.936	0.984	29.969	-9.664	-9.664	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.905	0.939	30.010	-10.011	-10.011	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.090	0.039	31.166	-0.306	-0.306	0.000	0.000	0.000	0.000
113	A	116	VAL	0	0.041	0.023	32.969	-0.335	-0.335	0.000	0.000	0.000	0.000
114	A	117	SER	0	-0.108	-0.065	35.403	-0.320	-0.320	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.832	-0.901	33.526	9.154	9.154	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.036	0.023	36.846	-0.211	-0.211	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.915	0.958	38.504	-7.814	-7.814	0.000	0.000	0.000	0.000
118	A	121	ALA	0	-0.020	-0.007	40.680	-0.211	-0.211	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.049	0.022	40.254	-0.173	-0.173	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.039	-0.027	41.373	-0.129	-0.129	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.008	-0.001	44.288	-0.178	-0.178	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.989	-0.979	45.289	6.915	6.915	0.000	0.000	0.000	0.000
123	A	126	ILE	0	-0.040	-0.018	44.151	-0.109	-0.109	0.000	0.000	0.000	0.000
124	A	127	ASN	0	-0.069	-0.027	47.913	-0.078	-0.078	0.000	0.000	0.000	0.000
125	A	128	VAL	0	-0.014	-0.003	45.698	-0.086	-0.086	0.000	0.000	0.000	0.000
126	A	129	ALA	0	-0.027	-0.012	47.070	0.067	0.067	0.000	0.000	0.000	0.000
127	A	130	PRO	0	-0.002	-0.013	43.164	0.087	0.087	0.000	0.000	0.000	0.000
128	A	131	GLN	0	0.033	0.012	39.803	-0.072	-0.072	0.000	0.000	0.000	0.000
129	A	132	ALA	0	-0.033	-0.019	43.649	0.008	0.008	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.028	-0.012	42.768	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.008	0.019	37.528	0.216	0.216	0.000	0.000	0.000	0.000
132	A	135	SER	0	0.050	0.024	35.981	-0.116	-0.116	0.000	0.000	0.000	0.000
133	A	136	PHE	0	-0.062	-0.041	34.623	0.123	0.123	0.000	0.000	0.000	0.000
134	A	137	GLN	0	-0.043	-0.028	32.114	0.394	0.394	0.000	0.000	0.000	0.000
135	A	138	ALA	0	0.036	0.021	28.320	-0.147	-0.147	0.000	0.000	0.000	0.000
136	A	139	PRO	0	-0.022	0.004	30.321	0.094	0.094	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.014	-0.008	27.203	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	141	PRO	0	0.029	0.013	22.449	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.045	0.003	20.527	-0.246	-0.246	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.826	-0.928	17.884	17.335	17.335	0.000	0.000	0.000	0.000
141	A	144	HIS	0	-0.110	-0.049	20.444	0.085	0.085	0.000	0.000	0.000	0.000
142	A	145	PHE	0	-0.049	-0.056	23.463	-0.448	-0.448	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.008	-0.013	17.349	-0.170	-0.170	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.895	-0.925	19.705	14.547	14.547	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.909	-0.959	17.518	16.713	16.713	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.944	-0.964	21.508	12.618	12.618	0.000	0.000	0.000	0.000
147	A	150	PHE	0	-0.091	-0.050	24.253	-0.895	-0.895	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.828	-0.912	26.093	9.607	9.607	0.000	0.000	0.000	0.000
149	A	152	TYR	0	-0.040	-0.054	29.857	-0.259	-0.259	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.838	-0.924	32.191	8.487	8.487	0.000	0.000	0.000	0.000
151	A	154	ALA	0	-0.007	-0.005	31.868	-0.225	-0.225	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.056	-0.027	30.189	0.042	0.042	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.016	-0.020	32.459	-0.145	-0.145	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.049	-0.012	35.853	-0.195	-0.195	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.918	0.959	28.691	-10.731	-10.731	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.018	-0.002	32.120	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.003	0.009	36.176	-0.163	-0.163	0.000	0.000	0.000	0.000
158	A	161	PRO	0	-0.022	-0.011	39.935	0.067	0.067	0.000	0.000	0.000	0.000

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