FMO DATABASE

FMODB ID: G69G1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1378570.445139
FMO2-HF: Nuclear repulsion	1317785.375851
FMO2-HF: Total energy	-60785.069287
FMO2-MP2: Total energy	-60961.04621

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.
-4.098	-2.266	-0.004	-0.9	-0.927	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 : 0.042 / 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	-0.916	-0.949	3.805	-5.231	-3.399	-0.004	-0.900	-0.927	0.004
4	A	3	ILE	0	-0.011	-0.010	6.390	0.698	0.698	0.000	0.000	0.000	0.000
5	A	4	HIS	1	0.860	0.932	9.427	1.683	1.683	0.000	0.000	0.000	0.000
6	A	5	PHE	0	0.031	0.016	12.802	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.909	-0.958	16.014	-0.753	-0.753	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.942	0.964	18.812	0.396	0.396	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.063	0.038	22.192	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	9	THR	0	0.011	0.003	23.804	0.038	0.038	0.000	0.000	0.000	0.000
11	A	10	SER	0	-0.016	-0.035	25.734	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.919	-0.946	22.621	-0.349	-0.349	0.000	0.000	0.000	0.000
13	A	12	ASN	0	0.015	0.005	19.745	0.028	0.028	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.948	0.990	22.362	0.239	0.239	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.986	0.995	25.231	0.252	0.252	0.000	0.000	0.000	0.000
16	A	15	ALA	0	-0.010	0.006	20.079	0.007	0.007	0.000	0.000	0.000	0.000
17	A	16	VAL	0	-0.023	-0.011	20.800	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.889	-0.959	22.512	-0.253	-0.253	0.000	0.000	0.000	0.000
19	A	18	ASN	0	-0.108	-0.058	23.821	0.037	0.037	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.011	0.010	18.530	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.055	-0.032	20.616	0.054	0.054	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.070	0.044	21.190	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	22	PHE	0	-0.007	-0.009	23.533	0.031	0.031	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.021	-0.022	24.479	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.894	-0.935	20.923	-0.307	-0.307	0.000	0.000	0.000	0.000
26	A	25	GLN	0	-0.033	-0.040	25.249	0.007	0.007	0.000	0.000	0.000	0.000
27	A	26	GLN	0	0.013	-0.005	26.165	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.066	0.046	24.013	0.002	0.002	0.000	0.000	0.000	0.000
29	A	28	PHE	0	-0.016	-0.015	26.032	0.002	0.002	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.024	-0.001	29.182	0.006	0.006	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.903	-0.954	27.015	-0.152	-0.152	0.000	0.000	0.000	0.000
32	A	31	SER	0	-0.051	-0.016	27.527	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	32	MET	0	-0.068	-0.024	29.750	0.005	0.005	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.015	0.000	32.476	0.007	0.007	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.906	-0.952	30.108	-0.173	-0.173	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.011	-0.017	32.701	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.045	-0.028	34.901	0.007	0.007	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.946	0.985	32.968	0.154	0.154	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.943	-0.971	32.297	-0.178	-0.178	0.000	0.000	0.000	0.000
40	A	39	SER	0	-0.063	-0.028	37.007	0.006	0.006	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.987	-0.977	40.155	-0.091	-0.091	0.000	0.000	0.000	0.000
42	A	41	GLN	0	-0.023	0.005	39.395	0.007	0.007	0.000	0.000	0.000	0.000
43	A	42	PHE	0	-0.045	-0.025	36.936	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	PRO	0	0.009	-0.004	42.218	0.002	0.002	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.988	-0.991	42.329	-0.118	-0.118	0.000	0.000	0.000	0.000
46	A	45	TRP	0	-0.046	-0.018	36.227	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.871	-0.927	43.382	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	47	SER	0	0.017	-0.006	40.565	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	48	ALA	0	-0.002	0.008	42.934	0.006	0.006	0.000	0.000	0.000	0.000
50	A	49	GLY	0	0.003	0.003	43.503	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	50	ILE	0	-0.048	-0.025	43.839	0.004	0.004	0.000	0.000	0.000	0.000
52	A	51	TYR	0	0.014	-0.008	45.861	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.866	-0.889	48.588	-0.059	-0.059	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.016	-0.001	50.784	0.002	0.002	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.003	-0.019	51.585	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	55	GLN	0	-0.070	-0.016	44.693	0.002	0.002	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.009	0.014	41.585	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.004	-0.018	43.750	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.010	-0.004	41.258	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	TYR	0	-0.009	-0.011	37.509	0.001	0.001	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.014	-0.011	41.105	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	61	MET	0	0.011	0.016	37.398	0.001	0.001	0.000	0.000	0.000	0.000
63	A	62	TYR	0	-0.056	-0.037	41.507	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.063	0.027	43.768	0.002	0.002	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.887	0.960	45.316	0.089	0.089	0.000	0.000	0.000	0.000
66	A	65	TRP	0	0.133	0.074	37.310	0.001	0.001	0.000	0.000	0.000	0.000
67	A	66	GLN	0	-0.105	-0.047	43.889	0.003	0.003	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.915	-0.965	44.369	-0.106	-0.106	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.030	-0.040	47.950	0.003	0.003	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.828	0.913	44.830	0.112	0.112	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.002	0.006	46.659	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	71	TRP	0	0.050	0.018	40.199	0.003	0.003	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.077	-0.037	42.083	0.004	0.004	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.860	-0.939	38.484	-0.136	-0.136	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.906	0.956	32.390	0.167	0.167	0.000	0.000	0.000	0.000
76	A	75	PHE	0	-0.008	-0.017	38.255	0.010	0.010	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.014	0.001	34.930	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.024	-0.011	38.976	0.007	0.007	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.773	-0.875	38.481	-0.099	-0.099	0.000	0.000	0.000	0.000
80	A	79	GLN	0	0.053	0.018	34.442	0.008	0.008	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.823	0.901	38.254	0.085	0.085	0.000	0.000	0.000	0.000
82	A	81	PHE	0	-0.001	0.000	40.961	0.005	0.005	0.000	0.000	0.000	0.000
83	A	82	GLN	0	-0.028	-0.014	37.167	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	83	GLY	0	-0.011	-0.004	42.273	0.003	0.003	0.000	0.000	0.000	0.000
85	A	84	GLN	0	-0.022	-0.024	44.362	0.006	0.006	0.000	0.000	0.000	0.000
86	A	85	GLY	0	-0.027	-0.011	47.312	0.002	0.002	0.000	0.000	0.000	0.000
87	A	86	TYR	0	0.001	-0.030	45.921	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.042	0.027	44.736	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.888	0.945	45.507	0.073	0.073	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.006	0.002	48.424	0.001	0.001	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.052	0.027	46.912	0.002	0.002	0.000	0.000	0.000	0.000
92	A	91	CYS	0	0.001	0.005	46.099	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.970	0.978	47.836	0.068	0.068	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.008	-0.004	51.444	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.010	0.018	45.793	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	MET	0	-0.012	-0.001	49.081	0.000	0.000	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.006	-0.011	51.072	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.970	0.988	51.905	0.071	0.071	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.025	-0.009	47.509	0.001	0.001	0.000	0.000	0.000	0.000
100	A	99	ILE	0	-0.040	-0.025	52.088	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.962	-0.952	54.917	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.890	0.956	51.419	0.079	0.079	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.040	-0.025	49.102	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	GLN	0	0.025	0.001	54.916	0.001	0.001	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.026	-0.003	51.989	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	ASN	0	0.091	0.039	55.398	0.001	0.001	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.907	0.962	51.088	0.082	0.082	0.000	0.000	0.000	0.000
108	A	107	LEU	0	-0.041	-0.004	48.047	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	TYR	0	-0.016	-0.003	44.230	0.002	0.002	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.012	0.014	41.049	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	SER	0	0.027	0.016	36.666	0.004	0.004	0.000	0.000	0.000	0.000
112	A	111	VAL	0	-0.054	-0.018	36.663	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	TYR	0	0.091	0.039	28.213	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.870	-0.957	33.421	-0.154	-0.154	0.000	0.000	0.000	0.000
115	A	114	THR	0	-0.059	-0.020	30.435	0.010	0.010	0.000	0.000	0.000	0.000
116	A	115	ASN	0	0.045	0.030	33.713	0.014	0.014	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.003	-0.016	35.722	0.009	0.009	0.000	0.000	0.000	0.000
118	A	117	SER	0	-0.036	-0.032	38.532	0.008	0.008	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.031	0.039	38.592	0.006	0.006	0.000	0.000	0.000	0.000
120	A	119	ILE	0	0.043	0.035	38.164	0.007	0.007	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.958	0.972	40.467	0.109	0.109	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.075	-0.026	43.650	0.007	0.007	0.000	0.000	0.000	0.000
123	A	122	TYR	0	0.066	0.002	40.259	0.003	0.003	0.000	0.000	0.000	0.000
124	A	123	GLN	0	0.033	0.016	45.437	0.004	0.004	0.000	0.000	0.000	0.000
125	A	124	GLN	0	-0.017	-0.007	47.595	0.008	0.008	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.094	-0.060	47.558	0.004	0.004	0.000	0.000	0.000	0.000
127	A	126	GLY	0	0.016	0.023	50.313	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	PHE	0	-0.007	-0.007	46.234	0.001	0.001	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.011	-0.011	47.500	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	PHE	0	-0.034	-0.028	40.354	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	ASN	0	0.014	0.000	44.532	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	GLY	0	-0.042	-0.017	44.091	0.002	0.002	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.796	-0.871	42.432	-0.117	-0.117	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.076	-0.042	36.012	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.760	-0.884	36.260	-0.156	-0.156	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.070	-0.042	34.474	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	136	ASN	0	0.026	0.013	31.282	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	137	GLY	0	-0.123	-0.072	31.294	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	138	GLU	-1	-0.853	-0.927	33.118	-0.183	-0.183	0.000	0.000	0.000	0.000
140	A	139	ARG	1	0.900	0.966	35.023	0.143	0.143	0.000	0.000	0.000	0.000
141	A	140	VAL	0	0.030	0.022	38.418	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	MET	0	-0.101	-0.052	40.889	0.007	0.007	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.842	-0.939	44.141	-0.095	-0.095	0.000	0.000	0.000	0.000
144	A	143	TRP	0	-0.009	-0.001	47.531	0.003	0.003	0.000	0.000	0.000	0.000
145	A	144	THR	0	0.009	-0.005	50.475	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	HIS	0	-0.054	-0.012	53.839	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	GLN	0	-0.008	-0.012	56.602	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)