FMO DATABASE

FMODB ID: 89Q8Y

Calculation Name: 2FFS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FFS

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I4D2

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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1432543.172337
FMO2-HF: Nuclear repulsion	1372216.952368
FMO2-HF: Total energy	-60326.21997
FMO2-MP2: Total energy	-60502.457426

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:1:MET)

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

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.
-29.38	-21.488	20.248	-10.587	-17.553	-0.106

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.002

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	3	PHE	0	-0.033	-0.030	2.464	-3.057	-0.354	2.957	-2.433	-3.227	-0.029
4	A	4	GLU	-1	-0.882	-0.939	4.753	-1.196	-1.088	-0.001	-0.016	-0.091	0.000
5	A	5	HIS	0	-0.009	0.006	7.815	0.329	0.329	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.005	-0.001	11.166	-0.139	-0.139	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.038	-0.008	14.552	0.063	0.063	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.027	-0.026	17.984	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.019	0.008	21.252	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.019	-0.004	24.026	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.790	-0.882	25.572	0.139	0.139	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.913	0.950	28.339	-0.090	-0.090	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.005	-0.002	30.518	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.063	-0.043	33.151	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.042	-0.018	36.581	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.913	-0.962	33.495	0.115	0.115	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.011	0.009	28.807	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.011	0.004	31.638	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.032	-0.013	30.693	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.023	-0.006	27.009	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.788	-0.896	29.816	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.808	0.876	22.922	0.117	0.117	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.030	-0.018	27.736	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.014	-0.020	29.811	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.014	0.011	22.957	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	TRP	0	0.001	0.004	22.918	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.918	-0.972	26.109	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.046	0.013	25.896	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.023	-0.022	20.402	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.029	-0.005	23.330	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.073	-0.008	26.055	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.926	0.956	16.115	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.011	0.000	22.146	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.757	0.822	23.101	0.102	0.102	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.849	-0.899	26.452	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.050	0.017	22.933	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.035	0.001	24.673	0.017	0.017	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.079	-0.035	27.222	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.019	0.009	21.920	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.051	-0.008	20.463	0.027	0.027	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.034	0.009	22.545	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.004	0.001	23.042	0.017	0.017	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.064	-0.026	23.180	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.848	-0.913	25.413	0.041	0.041	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.787	0.873	27.206	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.014	-0.013	25.380	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.876	-0.929	26.161	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.028	-0.024	25.888	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.024	-0.007	24.615	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.030	-0.018	26.330	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.770	-0.856	26.816	-0.120	-0.120	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.866	-0.914	27.063	-0.187	-0.187	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.026	-0.001	29.198	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.907	-0.954	25.924	-0.212	-0.212	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.789	0.878	22.462	0.248	0.248	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.004	0.005	23.050	0.023	0.023	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.081	-0.051	21.406	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.803	0.893	19.691	0.117	0.117	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.842	0.901	21.796	0.086	0.086	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.012	0.006	19.177	0.017	0.017	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.012	-0.017	22.393	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.029	0.014	19.689	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.047	0.023	23.705	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.045	-0.014	23.658	0.015	0.015	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.032	-0.012	17.587	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.008	-0.007	21.241	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.000	0.006	16.429	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.822	-0.891	18.243	-0.130	-0.130	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.867	-0.922	16.664	-0.180	-0.180	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.819	-0.887	17.432	-0.347	-0.347	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.002	-0.001	17.551	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.022	-0.011	19.302	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.005	0.006	20.480	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.908	0.948	20.051	0.337	0.337	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.054	0.053	23.865	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.087	-0.032	26.709	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.794	-0.908	22.267	-0.157	-0.157	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.042	-0.032	18.082	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.023	0.005	18.903	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.008	0.011	13.584	-0.102	-0.102	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.026	0.000	14.762	0.029	0.029	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.037	-0.028	12.962	-0.101	-0.101	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.050	0.027	12.158	0.063	0.063	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.815	0.900	12.271	0.275	0.275	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.005	0.009	10.830	0.061	0.061	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.045	-0.026	12.877	0.053	0.053	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.025	-0.016	14.670	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.909	-0.952	16.072	-0.167	-0.167	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.029	-0.005	13.940	0.044	0.044	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.024	0.006	8.509	-0.082	-0.082	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.012	0.003	9.384	0.116	0.116	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.014	-0.021	7.834	-0.156	-0.156	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.055	-0.026	8.379	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.033	0.023	9.338	0.032	0.032	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.826	-0.875	12.004	-0.392	-0.392	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.007	0.006	13.587	0.076	0.076	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.023	-0.016	15.919	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.035	-0.005	17.721	0.037	0.037	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.835	-0.888	16.256	-0.208	-0.208	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.808	-0.909	20.677	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.058	-0.016	22.014	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.940	-0.971	24.475	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.017	-0.017	27.692	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.010	0.013	29.093	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.053	-0.016	25.914	0.018	0.018	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.002	0.001	24.073	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.022	-0.015	18.813	0.029	0.029	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.022	0.010	17.114	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.760	0.846	11.417	0.316	0.316	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.007	-0.006	12.692	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.011	-0.002	9.092	0.085	0.085	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.066	-0.059	7.099	-0.075	-0.075	0.000	0.000	0.000	0.000
113	A	113	CYS	0	0.009	0.007	4.629	-0.234	-0.113	-0.001	-0.086	-0.034	0.000
114	A	114	THR	0	-0.009	0.015	2.943	0.750	1.325	0.053	-0.151	-0.477	0.000
115	A	115	ARG	1	0.891	0.949	3.956	-0.639	-0.496	0.000	-0.070	-0.073	0.000
116	A	116	TYR	0	0.051	0.010	4.662	0.692	0.764	-0.001	-0.002	-0.068	0.000
117	A	117	LEU	0	0.003	0.012	9.291	-0.076	-0.076	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.011	-0.018	11.986	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.002	0.001	8.963	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.021	-0.013	9.178	-0.079	-0.079	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.013	-0.020	10.757	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.937	-0.959	8.043	0.228	0.228	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.903	-0.953	2.654	-14.153	-9.816	3.923	-3.857	-4.404	-0.044
124	A	124	LEU	0	0.007	0.012	3.165	0.688	1.979	0.064	-0.419	-0.935	-0.002
125	A	125	PRO	0	0.000	-0.013	2.000	-7.969	-8.132	12.804	-6.569	-6.073	-0.031
126	A	126	TYR	0	0.035	0.003	2.492	-0.428	-1.847	0.451	3.030	-2.062	0.000
127	A	127	ASP	-1	-0.799	-0.905	4.492	2.467	2.591	-0.001	-0.014	-0.109	0.000
128	A	128	ALA	0	-0.014	-0.010	8.009	0.415	0.415	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.000	0.004	10.694	-0.140	-0.140	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.018	0.012	8.080	-0.162	-0.162	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.847	0.923	5.554	-5.260	-5.260	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.017	-0.011	9.677	-0.243	-0.243	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.012	0.002	13.067	-0.147	-0.147	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.019	-0.014	6.759	-0.282	-0.282	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.032	0.011	11.657	-0.137	-0.137	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.035	-0.008	13.985	-0.103	-0.103	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.001	0.002	14.071	-0.091	-0.091	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.781	-0.853	13.002	0.277	0.277	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.009	-0.017	16.578	-0.055	-0.055	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.909	-0.947	19.413	0.176	0.176	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.053	-0.023	19.108	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.019	0.002	19.854	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.009	0.006	22.550	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.016	0.000	24.529	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.055	-0.008	22.790	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.864	0.915	25.879	-0.122	-0.122	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.898	-0.953	28.509	0.089	0.089	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.745	0.851	28.680	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.020	-0.015	28.559	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.031	0.027	31.515	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.090	-0.032	32.894	-0.004	-0.004	0.000	0.000	0.000	0.000

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