FMO DATABASE

FMODB ID: G5VL1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1428835.028318
FMO2-HF: Nuclear repulsion	1368509.470998
FMO2-HF: Total energy	-60325.557321
FMO2-MP2: Total energy	-60501.79902

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.
-20.597	-21.843	27.224	-8.343	-17.64	-0.089

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 : -0.044 / q_NPA : 0.005

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	-0.035	-0.012	2.845	-3.823	-0.284	1.008	-2.092	-2.456	-0.015
4	A	4	GLU	-1	-0.852	-0.918	5.104	-0.683	-0.578	-0.001	-0.009	-0.096	0.000
5	A	5	HIS	0	-0.022	-0.009	8.146	0.140	0.140	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.006	0.013	11.051	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.013	-0.003	14.521	0.039	0.039	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.040	-0.038	17.599	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.006	0.001	20.863	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.011	0.003	23.687	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.831	-0.910	25.206	0.045	0.045	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.923	0.959	28.056	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.011	-0.023	30.067	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.065	-0.032	33.010	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.050	-0.017	36.442	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.888	-0.950	32.863	0.044	0.044	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.004	0.021	28.437	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.024	-0.005	31.117	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.029	-0.012	30.639	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.008	0.001	27.200	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.802	-0.916	30.088	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.838	0.896	23.627	0.114	0.114	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.015	-0.010	28.174	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.023	0.020	30.073	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.009	0.012	23.190	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	TRP	0	0.010	0.005	23.116	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.925	-0.969	26.654	-0.081	-0.081	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.026	0.000	26.464	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.004	-0.011	20.514	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.031	-0.007	23.578	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.079	-0.032	25.980	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.923	0.960	16.669	0.032	0.032	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.042	-0.011	22.273	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.779	0.832	23.228	0.109	0.109	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.875	-0.922	26.486	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.046	0.017	23.049	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.035	0.001	24.812	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.087	-0.041	27.358	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.018	0.008	22.427	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.055	0.000	20.769	0.014	0.014	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.045	0.009	22.760	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.018	-0.013	22.731	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.073	-0.029	23.318	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.862	-0.919	25.511	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.816	0.879	27.374	0.029	0.029	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.014	-0.011	25.568	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.877	-0.932	26.413	-0.073	-0.073	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.022	-0.012	26.009	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.042	-0.013	24.794	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.011	-0.015	26.414	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.774	-0.854	26.834	-0.125	-0.125	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.881	-0.929	27.490	-0.160	-0.160	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.018	-0.006	29.233	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.928	-0.965	26.173	-0.183	-0.183	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.830	0.909	22.576	0.209	0.209	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.013	0.006	23.134	0.016	0.016	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.111	-0.040	21.541	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.825	0.884	19.383	0.153	0.153	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.854	0.904	21.958	0.104	0.104	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.002	-0.004	19.450	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.019	-0.024	22.596	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.057	0.033	19.540	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.045	0.029	23.478	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.064	-0.037	23.354	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.023	-0.006	17.439	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.010	-0.004	21.681	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.020	0.016	16.596	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.827	-0.883	18.652	-0.144	-0.144	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.876	-0.923	16.641	-0.209	-0.209	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.862	-0.910	17.406	-0.301	-0.301	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.048	0.015	17.677	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.052	-0.019	19.081	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.005	-0.008	20.470	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.952	0.970	19.801	0.299	0.299	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.017	0.057	23.974	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.058	-0.037	26.884	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.829	-0.936	22.351	-0.152	-0.152	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.020	0.002	18.572	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.012	0.020	19.136	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.009	0.000	13.406	-0.094	-0.094	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.010	0.000	14.496	0.035	0.035	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.032	-0.025	12.874	-0.083	-0.083	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.034	0.016	12.415	0.055	0.055	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.815	0.898	12.356	0.283	0.283	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.004	0.022	11.118	0.053	0.053	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.042	-0.034	13.202	0.033	0.033	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.035	-0.019	14.926	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.905	-0.953	16.410	-0.176	-0.176	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.022	0.003	14.104	0.025	0.025	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.002	0.000	8.599	-0.069	-0.069	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.025	0.008	9.621	0.098	0.098	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.011	-0.029	7.846	-0.096	-0.096	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.059	-0.028	8.276	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.029	0.029	9.238	0.024	0.024	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.888	-0.919	11.825	-0.402	-0.402	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.014	0.008	13.756	0.042	0.042	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.012	-0.024	16.198	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.028	-0.010	18.094	0.022	0.022	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.852	-0.903	16.543	-0.199	-0.199	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.850	-0.936	20.833	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.064	-0.020	22.053	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.925	-0.973	24.413	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.007	0.010	27.783	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.018	0.000	29.752	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.053	-0.024	25.638	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.030	0.013	24.032	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.010	-0.010	18.755	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.030	0.022	17.399	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.740	0.835	11.734	0.281	0.281	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.019	-0.001	12.868	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.008	-0.007	9.250	0.019	0.019	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.085	-0.066	7.328	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.005	-0.011	4.513	-0.115	-0.044	-0.001	-0.082	0.011	0.000
114	A	114	THR	0	0.022	0.023	3.405	0.885	1.236	0.008	-0.070	-0.289	0.000
115	A	115	ARG	1	0.930	0.979	4.089	-0.471	-0.355	-0.001	-0.043	-0.073	0.000
116	A	116	TYR	0	0.042	0.011	5.241	0.566	0.566	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.008	0.011	9.251	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.007	-0.010	12.753	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.025	0.021	9.294	-0.040	-0.040	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.056	-0.041	9.625	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.028	-0.009	9.230	-0.064	-0.064	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.974	-0.956	8.389	0.597	0.597	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.887	-0.948	2.566	-11.122	-7.134	3.010	-3.197	-3.801	-0.035
124	A	124	LEU	0	-0.008	-0.018	2.732	-0.138	1.738	0.188	-0.687	-1.378	-0.003
125	A	125	PRO	0	0.008	-0.007	1.869	-6.402	-12.249	23.004	-9.200	-7.957	-0.034
126	A	126	TYR	0	0.026	0.002	2.865	3.438	-2.210	0.011	7.051	-1.414	-0.002
127	A	127	ASP	-1	-0.841	-0.939	4.831	1.311	1.410	-0.001	-0.004	-0.094	0.000
128	A	128	ALA	0	-0.006	-0.027	8.327	-0.038	-0.038	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.003	0.009	10.095	-0.142	-0.142	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.020	0.025	8.442	-0.112	-0.112	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.898	0.960	4.278	-3.007	-2.903	-0.001	-0.010	-0.093	0.000
132	A	132	GLN	0	-0.040	-0.019	9.334	-0.149	-0.149	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.032	0.011	12.912	-0.088	-0.088	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.017	-0.008	7.527	-0.162	-0.162	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.035	0.015	10.724	-0.082	-0.082	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.048	-0.019	13.680	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.001	0.001	14.277	-0.051	-0.051	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.777	-0.860	13.239	0.056	0.056	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.013	-0.017	16.850	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.912	-0.955	19.213	0.061	0.061	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.044	-0.019	19.442	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.012	-0.010	19.879	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.034	-0.001	22.592	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.058	0.024	24.882	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.056	-0.006	23.300	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.894	0.939	24.469	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.919	-0.959	28.552	0.025	0.025	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.804	0.893	29.346	0.022	0.022	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.037	-0.029	29.065	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.037	0.021	31.861	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.106	-0.037	33.102	-0.001	-0.001	0.000	0.000	0.000	0.000

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