FMO DATABASE

FMODB ID: 853MY

Calculation Name: 2FL4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FL4

Chain ID: A

ChEMBL ID:

UniProt ID: Q836M4

Base Structure: X-ray

Registration Date: 2023-09-20

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	147
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1379093.361521
FMO2-HF: Nuclear repulsion	1318307.24815
FMO2-HF: Total energy	-60786.11337
FMO2-MP2: Total energy	-60962.07221

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-3.789	-1.961	-0.004	-0.893	-0.932	0.004

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.019

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	2	GLU	-1	-0.910	-0.947	3.805	-4.818	-2.990	-0.004	-0.893	-0.932	0.004
4	A	3	ILE	0	-0.025	-0.017	6.358	0.681	0.681	0.000	0.000	0.000	0.000
5	A	4	HIS	1	0.826	0.904	9.427	1.658	1.658	0.000	0.000	0.000	0.000
6	A	5	PHE	0	0.029	0.012	12.801	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.871	-0.923	15.475	-0.809	-0.809	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.945	0.965	18.773	0.388	0.388	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.058	0.036	22.150	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.020	-0.031	24.280	0.028	0.028	0.000	0.000	0.000	0.000
11	A	10	SER	0	-0.007	-0.024	25.792	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.906	-0.930	22.934	-0.339	-0.339	0.000	0.000	0.000	0.000
13	A	12	ASN	0	0.019	0.007	19.908	0.022	0.022	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.936	0.993	22.416	0.236	0.236	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.861	0.916	25.284	0.250	0.250	0.000	0.000	0.000	0.000
16	A	15	ALA	0	-0.003	0.010	20.092	0.006	0.006	0.000	0.000	0.000	0.000
17	A	16	VAL	0	-0.014	-0.009	20.835	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.809	-0.902	22.557	-0.258	-0.258	0.000	0.000	0.000	0.000
19	A	18	ASN	0	-0.097	-0.056	23.825	0.037	0.037	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.001	0.015	18.574	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.059	-0.033	20.533	0.052	0.052	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.063	0.041	21.190	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	22	PHE	0	-0.017	-0.017	23.534	0.032	0.032	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.021	-0.020	24.480	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.873	-0.927	21.242	-0.311	-0.311	0.000	0.000	0.000	0.000
26	A	25	GLN	0	-0.039	-0.036	25.249	0.008	0.008	0.000	0.000	0.000	0.000
27	A	26	GLN	0	0.014	-0.005	26.162	0.004	0.004	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.073	0.047	24.015	0.002	0.002	0.000	0.000	0.000	0.000
29	A	28	PHE	0	-0.017	-0.010	26.032	0.004	0.004	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.022	-0.002	29.182	0.006	0.006	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.906	-0.952	27.084	-0.153	-0.153	0.000	0.000	0.000	0.000
32	A	31	SER	0	-0.054	-0.027	27.681	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	32	MET	0	-0.041	-0.002	29.750	0.004	0.004	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.015	0.003	32.451	0.007	0.007	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.800	-0.877	30.066	-0.167	-0.167	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.016	-0.025	32.701	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.034	-0.023	34.901	0.007	0.007	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.815	0.898	32.275	0.168	0.168	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.878	-0.930	32.809	-0.175	-0.175	0.000	0.000	0.000	0.000
40	A	39	SER	0	-0.024	-0.025	37.007	0.007	0.007	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.992	-0.968	40.199	-0.091	-0.091	0.000	0.000	0.000	0.000
42	A	41	GLN	0	-0.061	-0.027	39.292	0.005	0.005	0.000	0.000	0.000	0.000
43	A	42	PHE	0	-0.014	-0.004	36.586	0.002	0.002	0.000	0.000	0.000	0.000
44	A	43	PRO	0	0.012	-0.003	42.218	0.002	0.002	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.998	-0.993	43.043	-0.114	-0.114	0.000	0.000	0.000	0.000
46	A	45	TRP	0	-0.038	-0.018	36.122	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.805	-0.874	43.382	-0.080	-0.080	0.000	0.000	0.000	0.000
48	A	47	SER	0	0.023	-0.006	40.523	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	48	ALA	0	-0.009	0.003	42.934	0.006	0.006	0.000	0.000	0.000	0.000
50	A	49	GLY	0	0.004	0.003	43.504	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	50	ILE	0	-0.048	-0.023	43.661	0.004	0.004	0.000	0.000	0.000	0.000
52	A	51	TYR	0	0.013	-0.012	45.862	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.863	-0.893	48.588	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.015	0.000	50.785	0.002	0.002	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.009	-0.020	51.585	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	55	GLN	0	-0.074	-0.025	44.750	0.002	0.002	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.010	0.015	41.726	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	57	ILE	0	0.001	-0.012	43.757	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.010	-0.004	41.259	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	TYR	0	-0.008	-0.010	37.535	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.011	-0.008	41.106	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	61	MET	0	-0.003	0.015	37.727	0.001	0.001	0.000	0.000	0.000	0.000
63	A	62	TYR	0	-0.050	-0.048	41.507	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.056	0.024	43.768	0.002	0.002	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.886	0.958	45.316	0.089	0.089	0.000	0.000	0.000	0.000
66	A	65	TRP	0	0.142	0.076	37.361	0.001	0.001	0.000	0.000	0.000	0.000
67	A	66	GLN	0	-0.123	-0.052	43.730	0.003	0.003	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.894	-0.958	44.369	-0.107	-0.107	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.040	-0.039	47.950	0.003	0.003	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.799	0.876	45.247	0.112	0.112	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.005	0.002	46.659	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	71	TRP	0	0.047	0.012	40.699	0.002	0.002	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.066	-0.028	42.156	0.004	0.004	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.848	-0.934	38.513	-0.134	-0.134	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.831	0.908	32.484	0.164	0.164	0.000	0.000	0.000	0.000
76	A	75	PHE	0	-0.005	-0.014	38.247	0.010	0.010	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.012	0.001	34.857	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.025	-0.012	38.977	0.007	0.007	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.764	-0.857	38.477	-0.101	-0.101	0.000	0.000	0.000	0.000
80	A	79	GLN	0	0.062	0.025	34.792	0.006	0.006	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.807	0.878	38.255	0.087	0.087	0.000	0.000	0.000	0.000
82	A	81	PHE	0	-0.011	-0.010	40.962	0.005	0.005	0.000	0.000	0.000	0.000
83	A	82	GLN	0	-0.021	-0.009	37.247	0.000	0.000	0.000	0.000	0.000	0.000
84	A	83	GLY	0	-0.015	-0.011	42.274	0.003	0.003	0.000	0.000	0.000	0.000
85	A	84	GLN	0	-0.025	-0.016	44.363	0.006	0.006	0.000	0.000	0.000	0.000
86	A	85	GLY	0	-0.022	-0.008	47.295	0.002	0.002	0.000	0.000	0.000	0.000
87	A	86	TYR	0	0.005	-0.023	45.963	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.043	0.026	44.737	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.909	0.946	45.508	0.075	0.075	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.007	-0.001	48.451	0.001	0.001	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.047	0.024	46.923	0.002	0.002	0.000	0.000	0.000	0.000
92	A	91	CYS	0	0.006	0.009	46.045	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.958	0.975	47.836	0.068	0.068	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.003	-0.003	51.476	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.014	0.020	45.796	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	MET	0	-0.011	0.001	49.070	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.002	-0.016	51.072	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.893	0.943	52.135	0.069	0.069	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.020	-0.006	47.518	0.001	0.001	0.000	0.000	0.000	0.000
100	A	99	ILE	0	-0.048	-0.029	52.088	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.905	-0.919	54.917	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.809	0.911	50.248	0.082	0.082	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.006	-0.006	48.863	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	GLN	0	0.025	0.005	54.916	0.001	0.001	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.015	-0.004	51.923	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	ASN	0	0.057	0.032	55.398	0.002	0.002	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.832	0.915	51.113	0.084	0.084	0.000	0.000	0.000	0.000
108	A	107	LEU	0	-0.044	-0.006	48.144	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	TYR	0	-0.046	-0.038	44.324	0.002	0.002	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.018	0.018	41.135	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	SER	0	0.023	0.001	36.608	0.005	0.005	0.000	0.000	0.000	0.000
112	A	111	VAL	0	-0.062	-0.021	36.688	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	TYR	0	0.083	0.038	28.271	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.843	-0.926	33.458	-0.155	-0.155	0.000	0.000	0.000	0.000
115	A	114	THR	0	-0.030	-0.010	30.607	0.009	0.009	0.000	0.000	0.000	0.000
116	A	115	ASN	0	0.025	0.022	33.744	0.014	0.014	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.023	-0.003	35.752	0.009	0.009	0.000	0.000	0.000	0.000
118	A	117	SER	0	-0.039	-0.035	38.565	0.007	0.007	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.044	0.042	38.638	0.006	0.006	0.000	0.000	0.000	0.000
120	A	119	ILE	0	0.046	0.033	38.295	0.007	0.007	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.958	0.973	40.558	0.111	0.111	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.071	-0.023	43.677	0.007	0.007	0.000	0.000	0.000	0.000
123	A	122	TYR	0	0.071	0.005	40.384	0.003	0.003	0.000	0.000	0.000	0.000
124	A	123	GLN	0	0.021	0.012	45.415	0.003	0.003	0.000	0.000	0.000	0.000
125	A	124	GLN	0	-0.060	-0.032	47.630	0.005	0.005	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.055	-0.028	47.770	0.005	0.005	0.000	0.000	0.000	0.000
127	A	126	GLY	0	0.012	0.018	50.322	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	PHE	0	-0.010	-0.011	46.283	0.001	0.001	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.008	-0.011	47.520	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	PHE	0	-0.019	-0.019	40.273	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	ASN	0	-0.004	-0.030	44.659	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	GLY	0	-0.035	-0.011	44.138	0.002	0.002	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.775	-0.821	42.447	-0.116	-0.116	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.061	-0.035	36.020	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.745	-0.869	36.462	-0.161	-0.161	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.067	-0.041	34.564	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	136	ASN	0	-0.002	-0.015	31.301	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	137	GLY	0	-0.095	-0.065	31.345	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	138	GLU	-1	-0.854	-0.902	33.130	-0.182	-0.182	0.000	0.000	0.000	0.000
140	A	139	ARG	1	0.855	0.928	35.070	0.147	0.147	0.000	0.000	0.000	0.000
141	A	140	VAL	0	0.030	0.022	38.464	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	MET	0	-0.091	-0.046	41.334	0.007	0.007	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.747	-0.852	44.185	-0.094	-0.094	0.000	0.000	0.000	0.000
144	A	143	TRP	0	-0.009	0.000	47.576	0.003	0.003	0.000	0.000	0.000	0.000
145	A	144	THR	0	0.004	-0.002	50.518	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	HIS	0	-0.060	-0.030	53.884	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	GLN	0	0.004	-0.003	56.645	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)