FMO DATABASE

FMODB ID: MNY3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1445679.081384
FMO2-HF: Nuclear repulsion	1382555.544934
FMO2-HF: Total energy	-63123.53645
FMO2-MP2: Total energy	-63306.647886

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.
49.812	47.223	19.166	-9.596	-6.981	0.077

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 : -0.914 / q_NPA : -0.954

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	0.892	0.940	1.654	-108.004	-111.014	19.168	-9.380	-6.778	0.077
4	A	7	THR	0	0.001	-0.034	5.213	-3.491	-3.444	-0.001	-0.004	-0.042	0.000
5	A	8	TYR	0	-0.026	-0.012	8.385	0.652	0.652	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.826	-0.910	11.476	23.783	23.783	0.000	0.000	0.000	0.000
7	A	10	ALA	0	-0.058	-0.011	6.690	0.316	0.316	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.751	-0.883	7.239	33.872	33.872	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.090	0.061	9.095	0.234	0.234	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.010	0.015	11.371	-1.160	-1.160	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.010	-0.012	5.693	-0.725	-0.725	0.000	0.000	0.000	0.000
12	A	15	TRP	0	0.000	0.003	8.949	-1.477	-1.477	0.000	0.000	0.000	0.000
13	A	16	CYS	0	-0.050	-0.016	10.029	-1.605	-1.605	0.000	0.000	0.000	0.000
14	A	17	GLN	0	-0.062	-0.043	9.795	-1.310	-1.310	0.000	0.000	0.000	0.000
15	A	18	GLN	0	-0.010	-0.026	3.778	-0.895	-0.521	-0.001	-0.212	-0.161	0.000
16	A	19	GLN	0	-0.014	-0.003	9.247	0.755	0.755	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.037	0.032	12.558	-1.221	-1.221	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.812	-0.899	11.229	17.821	17.821	0.000	0.000	0.000	0.000
19	A	22	GLY	0	-0.016	-0.003	12.305	-0.584	-0.584	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.036	-0.018	13.332	-1.004	-1.004	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.838	0.892	15.300	-16.748	-16.748	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.007	-0.002	14.636	-0.804	-0.804	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.032	-0.008	16.647	-0.745	-0.745	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.034	-0.035	18.468	-0.854	-0.854	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.833	0.881	19.317	-13.908	-13.908	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.067	-0.024	18.914	-0.478	-0.478	0.000	0.000	0.000	0.000
27	A	30	ARG	1	0.837	0.909	20.216	-13.267	-13.267	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.795	0.881	23.717	-11.287	-11.287	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.834	-0.904	25.403	11.124	11.124	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.005	0.004	22.335	0.112	0.112	0.000	0.000	0.000	0.000
31	A	34	PRO	0	-0.002	-0.012	26.865	-0.262	-0.262	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.884	-0.942	28.534	9.622	9.622	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.963	-0.974	30.202	9.107	9.107	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.071	-0.029	23.751	0.178	0.178	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.776	-0.866	25.741	11.356	11.356	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.012	-0.027	20.565	0.358	0.358	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.741	-0.811	20.825	13.803	13.803	0.000	0.000	0.000	0.000
38	A	41	HIS	1	0.826	0.883	21.728	-10.813	-10.813	0.000	0.000	0.000	0.000
39	A	42	ILE	0	0.000	0.009	20.007	0.193	0.193	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.016	-0.009	17.557	0.570	0.570	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.934	-0.974	18.293	12.241	12.241	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.917	-0.958	20.545	12.084	12.084	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.035	-0.008	15.649	0.305	0.305	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.750	-0.844	15.368	16.397	16.397	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.852	-0.920	17.052	13.406	13.406	0.000	0.000	0.000	0.000
46	A	49	MET	0	0.008	0.030	17.431	-0.407	-0.407	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.072	0.023	15.645	0.210	0.210	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.703	0.812	16.467	-14.243	-14.243	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.057	-0.050	18.687	-0.757	-0.757	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.858	-0.923	16.962	15.518	15.518	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.011	0.009	16.715	-0.251	-0.251	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.830	0.929	19.059	-13.293	-13.293	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.867	-0.934	22.400	11.545	11.545	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.055	0.026	19.554	-0.424	-0.424	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.050	-0.044	21.582	-0.422	-0.422	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.049	-0.027	23.538	-0.709	-0.709	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.018	0.022	23.188	-0.566	-0.566	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.051	0.023	22.255	-0.444	-0.444	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.817	0.890	25.486	-10.697	-10.697	0.000	0.000	0.000	0.000
60	A	63	GLN	0	-0.012	-0.003	28.702	-0.341	-0.341	0.000	0.000	0.000	0.000
61	A	64	ILE	0	0.056	0.029	25.743	-0.470	-0.470	0.000	0.000	0.000	0.000
62	A	65	CYS	0	-0.034	-0.014	27.869	-0.322	-0.322	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.038	-0.015	30.746	-0.382	-0.382	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.827	0.883	33.448	-8.962	-8.962	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.029	0.035	31.062	-0.259	-0.259	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.025	0.001	33.401	-0.320	-0.320	0.000	0.000	0.000	0.000
67	A	70	MET	0	-0.047	-0.013	36.464	-0.207	-0.207	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.037	0.021	37.485	-0.248	-0.248	0.000	0.000	0.000	0.000
69	A	72	MET	0	-0.051	-0.008	35.787	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	73	SER	0	-0.067	-0.026	39.330	-0.186	-0.186	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.023	0.001	42.129	-0.231	-0.231	0.000	0.000	0.000	0.000
72	A	75	PRO	0	0.007	0.022	41.921	0.055	0.055	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.883	-0.950	42.953	7.238	7.238	0.000	0.000	0.000	0.000
74	A	77	ALA	0	-0.006	0.006	43.651	-0.161	-0.161	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.021	-0.005	43.937	0.166	0.166	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.835	-0.907	42.381	7.394	7.394	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.853	0.905	38.261	-7.872	-7.872	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.041	-0.008	38.713	0.246	0.246	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.807	0.884	38.744	-7.616	-7.616	0.000	0.000	0.000	0.000
80	A	83	TRP	0	0.007	-0.018	36.798	0.243	0.243	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.997	1.014	34.261	-8.674	-8.674	0.000	0.000	0.000	0.000
82	A	85	SER	0	0.008	0.007	33.384	0.258	0.258	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.831	-0.891	33.237	8.793	8.793	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.004	0.000	29.576	0.310	0.310	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.027	0.015	29.018	0.383	0.383	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.053	-0.008	28.351	0.483	0.483	0.000	0.000	0.000	0.000
87	A	90	TRP	0	-0.002	-0.021	27.481	0.203	0.203	0.000	0.000	0.000	0.000
88	A	91	HIS	0	-0.032	-0.016	23.069	0.008	0.008	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.013	-0.016	23.382	0.782	0.782	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.048	0.033	22.650	0.447	0.447	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.040	-0.012	20.380	0.500	0.500	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.009	-0.006	18.884	0.925	0.925	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.950	-0.963	17.829	15.509	15.509	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.092	-0.050	18.135	0.245	0.245	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.056	-0.029	14.703	0.805	0.805	0.000	0.000	0.000	0.000
96	A	99	THR	0	-0.033	-0.037	10.653	0.306	0.306	0.000	0.000	0.000	0.000
97	A	100	PRO	0	0.038	-0.002	7.614	-0.756	-0.756	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.018	-0.011	8.996	-1.026	-1.026	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.069	-0.012	9.657	-2.274	-2.274	0.000	0.000	0.000	0.000
100	A	103	ILE	0	0.063	0.034	12.091	-1.809	-1.809	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.939	-0.963	12.231	21.604	21.604	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.824	0.907	13.791	-18.884	-18.884	0.000	0.000	0.000	0.000
103	A	106	ILE	0	0.030	0.025	16.735	-1.167	-1.167	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.827	-0.911	19.772	12.350	12.350	0.000	0.000	0.000	0.000
105	A	108	ILE	0	0.020	-0.007	22.452	-0.650	-0.650	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.010	0.017	24.909	-0.581	-0.581	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.059	-0.042	25.876	-0.630	-0.630	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.009	0.012	23.383	-0.553	-0.553	0.000	0.000	0.000	0.000
109	A	112	TRP	0	0.040	0.015	27.792	-0.337	-0.337	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.931	0.978	30.316	-9.701	-9.701	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.844	0.916	30.146	-10.175	-10.175	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.068	0.028	31.162	-0.338	-0.338	0.000	0.000	0.000	0.000
113	A	116	VAL	0	0.027	0.008	33.177	-0.331	-0.331	0.000	0.000	0.000	0.000
114	A	117	SER	0	-0.105	-0.070	35.762	-0.357	-0.357	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.798	-0.880	33.779	9.302	9.302	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.044	0.026	36.504	-0.205	-0.205	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.889	0.955	38.310	-7.989	-7.989	0.000	0.000	0.000	0.000
118	A	121	ALA	0	-0.017	0.001	40.926	-0.212	-0.212	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.050	0.017	40.091	-0.174	-0.174	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.043	-0.021	40.886	-0.123	-0.123	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.006	-0.004	43.859	-0.186	-0.186	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.988	-0.980	44.350	7.113	7.113	0.000	0.000	0.000	0.000
123	A	126	ILE	0	-0.047	-0.018	43.954	-0.125	-0.125	0.000	0.000	0.000	0.000
124	A	127	ASN	0	-0.080	-0.036	47.394	-0.155	-0.155	0.000	0.000	0.000	0.000
125	A	128	VAL	0	-0.023	-0.012	46.144	-0.109	-0.109	0.000	0.000	0.000	0.000
126	A	129	ALA	0	-0.009	-0.001	46.716	0.083	0.083	0.000	0.000	0.000	0.000
127	A	130	PRO	0	0.015	-0.005	42.879	0.093	0.093	0.000	0.000	0.000	0.000
128	A	131	GLN	0	-0.029	-0.027	39.639	-0.152	-0.152	0.000	0.000	0.000	0.000
129	A	132	ALA	0	-0.015	-0.018	43.249	0.073	0.073	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.003	0.012	42.184	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.006	0.004	37.221	0.217	0.217	0.000	0.000	0.000	0.000
132	A	135	SER	0	0.005	0.005	36.492	-0.065	-0.065	0.000	0.000	0.000	0.000
133	A	136	PHE	0	-0.008	-0.025	35.393	0.106	0.106	0.000	0.000	0.000	0.000
134	A	137	GLN	0	-0.041	-0.018	32.478	0.377	0.377	0.000	0.000	0.000	0.000
135	A	138	ALA	0	0.052	0.019	28.312	-0.170	-0.170	0.000	0.000	0.000	0.000
136	A	139	PRO	0	-0.041	0.000	30.260	0.098	0.098	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.020	-0.013	27.055	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	141	PRO	0	0.003	0.007	22.168	-0.104	-0.104	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.039	0.002	20.125	-0.290	-0.290	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.841	-0.931	17.708	16.818	16.818	0.000	0.000	0.000	0.000
141	A	144	HIS	0	-0.036	-0.029	20.172	0.123	0.123	0.000	0.000	0.000	0.000
142	A	145	PHE	0	-0.047	-0.046	23.091	-0.568	-0.568	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.019	-0.012	16.947	-0.076	-0.076	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.890	-0.928	19.228	15.037	15.037	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.912	-0.952	17.586	16.914	16.914	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.956	-0.972	21.579	12.385	12.385	0.000	0.000	0.000	0.000
147	A	150	PHE	0	-0.060	-0.043	24.401	-0.795	-0.795	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.826	-0.899	26.066	9.509	9.509	0.000	0.000	0.000	0.000
149	A	152	TYR	0	-0.005	-0.007	29.865	-0.207	-0.207	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.828	-0.915	31.731	8.658	8.658	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.005	-0.004	32.083	-0.258	-0.258	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.055	-0.048	30.036	0.097	0.097	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.029	-0.019	32.246	-0.121	-0.121	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.045	-0.016	35.757	-0.175	-0.175	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.861	0.949	27.882	-11.004	-11.004	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.019	-0.007	31.910	0.097	0.097	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.049	0.023	36.245	-0.146	-0.146	0.000	0.000	0.000	0.000
158	A	161	PRO	0	-0.033	-0.008	40.084	0.078	0.078	0.000	0.000	0.000	0.000

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