FMO DATABASE

FMODB ID: N95QQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1379746.021933
FMO2-HF: Nuclear repulsion	1318959.566327
FMO2-HF: Total energy	-60786.455606
FMO2-MP2: Total energy	-60962.401604

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.
-1.933	-0.16	-0.006	-0.807	-0.959	0.003

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 : 0.057 / q_NPA : 0.027

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	-0.902	-0.934	3.769	-3.110	-1.337	-0.006	-0.807	-0.959	0.003
4	A	3	ILE	0	-0.042	-0.026	6.091	0.809	0.809	0.000	0.000	0.000	0.000
5	A	4	HIS	1	0.809	0.890	8.952	1.644	1.644	0.000	0.000	0.000	0.000
6	A	5	PHE	0	0.024	0.010	12.162	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.846	-0.914	15.060	-0.786	-0.786	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.935	0.965	18.422	0.353	0.353	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.051	0.034	21.850	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.017	-0.041	23.497	0.025	0.025	0.000	0.000	0.000	0.000
11	A	10	SER	0	-0.034	-0.059	25.544	0.002	0.002	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.875	-0.891	22.524	-0.310	-0.310	0.000	0.000	0.000	0.000
13	A	12	ASN	0	0.006	0.006	19.378	0.022	0.022	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.914	0.981	21.971	0.229	0.229	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.855	0.910	24.868	0.241	0.241	0.000	0.000	0.000	0.000
16	A	15	ALA	0	-0.015	0.008	20.031	0.007	0.007	0.000	0.000	0.000	0.000
17	A	16	VAL	0	-0.005	-0.004	20.520	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.812	-0.902	22.371	-0.252	-0.252	0.000	0.000	0.000	0.000
19	A	18	ASN	0	-0.088	-0.044	23.562	0.039	0.039	0.000	0.000	0.000	0.000
20	A	19	LEU	0	0.014	0.012	18.445	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.022	-0.006	20.489	0.043	0.043	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.032	0.032	21.951	0.001	0.001	0.000	0.000	0.000	0.000
23	A	22	PHE	0	-0.022	-0.033	23.409	0.037	0.037	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.025	-0.020	24.650	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.858	-0.922	21.629	-0.332	-0.332	0.000	0.000	0.000	0.000
26	A	25	GLN	0	-0.063	-0.048	25.629	0.013	0.013	0.000	0.000	0.000	0.000
27	A	26	GLN	0	0.014	0.002	26.314	0.008	0.008	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.078	0.049	24.301	0.004	0.004	0.000	0.000	0.000	0.000
29	A	28	PHE	0	-0.048	-0.016	26.392	0.006	0.006	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.012	0.003	29.630	0.008	0.008	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.908	-0.955	27.415	-0.162	-0.162	0.000	0.000	0.000	0.000
32	A	31	SER	0	-0.036	-0.032	27.919	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	32	MET	0	-0.046	-0.001	30.064	0.006	0.006	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.002	0.000	32.561	0.009	0.009	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.799	-0.874	30.134	-0.169	-0.169	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.010	-0.021	32.825	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.023	-0.006	35.051	0.008	0.008	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.817	0.891	31.946	0.170	0.170	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.860	-0.912	32.942	-0.173	-0.173	0.000	0.000	0.000	0.000
40	A	39	SER	0	-0.011	-0.022	36.856	0.008	0.008	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.994	-0.971	40.195	-0.092	-0.092	0.000	0.000	0.000	0.000
42	A	41	GLN	0	-0.049	-0.020	38.685	0.005	0.005	0.000	0.000	0.000	0.000
43	A	42	PHE	0	-0.017	-0.008	36.230	0.002	0.002	0.000	0.000	0.000	0.000
44	A	43	PRO	0	0.009	-0.006	42.001	0.001	0.001	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.958	-0.966	42.928	-0.109	-0.109	0.000	0.000	0.000	0.000
46	A	45	TRP	0	-0.044	-0.035	35.980	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.792	-0.856	43.418	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	47	SER	0	0.019	-0.012	40.501	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	48	ALA	0	-0.021	0.004	43.030	0.006	0.006	0.000	0.000	0.000	0.000
50	A	49	GLY	0	0.008	0.007	43.333	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	50	ILE	0	-0.041	-0.023	43.427	0.005	0.005	0.000	0.000	0.000	0.000
52	A	51	TYR	0	0.014	-0.014	45.802	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.860	-0.905	48.576	-0.066	-0.066	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.005	-0.001	51.031	0.001	0.001	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.007	-0.009	51.922	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	55	GLN	0	-0.081	-0.031	45.083	0.001	0.001	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.021	0.018	41.814	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.009	-0.011	43.892	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.003	-0.008	41.148	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	TYR	0	-0.007	-0.012	37.433	0.001	0.001	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.017	-0.008	40.917	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	61	MET	0	-0.005	0.016	37.233	0.001	0.001	0.000	0.000	0.000	0.000
63	A	62	TYR	0	-0.055	-0.055	41.209	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.086	0.043	43.541	0.002	0.002	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.813	0.914	44.821	0.091	0.091	0.000	0.000	0.000	0.000
66	A	65	TRP	0	0.109	0.071	36.951	0.003	0.003	0.000	0.000	0.000	0.000
67	A	66	GLN	0	-0.077	-0.032	43.251	0.003	0.003	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.884	-0.950	44.603	-0.103	-0.103	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.044	-0.049	47.634	0.005	0.005	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.761	0.867	45.035	0.109	0.109	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.001	0.004	46.769	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	71	TRP	0	0.016	-0.001	40.535	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.049	-0.024	42.051	0.004	0.004	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.835	-0.925	38.391	-0.133	-0.133	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.829	0.891	32.251	0.168	0.168	0.000	0.000	0.000	0.000
76	A	75	PHE	0	-0.008	-0.008	37.996	0.011	0.011	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.002	0.004	34.694	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.020	-0.016	38.884	0.008	0.008	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.775	-0.858	38.547	-0.113	-0.113	0.000	0.000	0.000	0.000
80	A	79	GLN	0	0.059	0.016	35.777	0.004	0.004	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.819	0.887	38.535	0.097	0.097	0.000	0.000	0.000	0.000
82	A	81	PHE	0	0.013	0.011	41.562	0.005	0.005	0.000	0.000	0.000	0.000
83	A	82	GLN	0	0.011	0.007	37.248	0.003	0.003	0.000	0.000	0.000	0.000
84	A	83	GLY	0	-0.014	-0.006	42.235	0.004	0.004	0.000	0.000	0.000	0.000
85	A	84	GLN	0	-0.057	-0.034	44.176	0.006	0.006	0.000	0.000	0.000	0.000
86	A	85	GLY	0	-0.012	-0.002	47.200	0.003	0.003	0.000	0.000	0.000	0.000
87	A	86	TYR	0	-0.024	-0.044	46.386	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.048	0.027	44.601	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.907	0.947	45.511	0.080	0.080	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.025	-0.012	48.104	0.002	0.002	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.045	0.019	46.889	0.002	0.002	0.000	0.000	0.000	0.000
92	A	91	CYS	0	0.011	0.020	45.900	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.964	0.981	47.650	0.072	0.072	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.018	-0.013	51.321	0.002	0.002	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.025	0.025	45.544	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	MET	0	-0.019	-0.003	48.777	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.002	-0.013	50.819	0.002	0.002	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.898	0.917	52.072	0.068	0.068	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.015	0.001	47.117	0.001	0.001	0.000	0.000	0.000	0.000
100	A	99	ILE	0	-0.054	-0.022	51.668	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.918	-0.914	54.836	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.823	0.906	49.806	0.084	0.084	0.000	0.000	0.000	0.000
103	A	102	TYR	0	0.023	0.006	48.572	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	GLN	0	0.004	-0.006	54.948	0.000	0.000	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.010	0.006	51.582	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	ASN	0	0.034	0.017	54.989	0.001	0.001	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.827	0.902	51.168	0.083	0.083	0.000	0.000	0.000	0.000
108	A	107	LEU	0	-0.025	0.010	48.063	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	TYR	0	-0.047	-0.045	44.061	0.001	0.001	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.018	0.012	40.738	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	SER	0	0.001	-0.016	36.137	0.005	0.005	0.000	0.000	0.000	0.000
112	A	111	VAL	0	-0.034	-0.022	36.373	0.001	0.001	0.000	0.000	0.000	0.000
113	A	112	TYR	0	0.053	0.038	27.868	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.862	-0.927	33.626	-0.159	-0.159	0.000	0.000	0.000	0.000
115	A	114	THR	0	0.001	-0.006	30.468	0.011	0.011	0.000	0.000	0.000	0.000
116	A	115	ASN	0	0.044	0.038	33.670	0.013	0.013	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.046	-0.003	35.633	0.008	0.008	0.000	0.000	0.000	0.000
118	A	117	SER	0	-0.068	-0.029	38.304	0.009	0.009	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.054	0.041	38.526	0.007	0.007	0.000	0.000	0.000	0.000
120	A	119	ILE	0	0.029	0.025	37.874	0.007	0.007	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.923	0.943	40.318	0.117	0.117	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.065	-0.018	43.281	0.006	0.006	0.000	0.000	0.000	0.000
123	A	122	TYR	0	0.090	0.019	40.258	0.004	0.004	0.000	0.000	0.000	0.000
124	A	123	GLN	0	0.017	0.013	45.100	0.003	0.003	0.000	0.000	0.000	0.000
125	A	124	GLN	0	-0.054	-0.023	47.428	0.005	0.005	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.063	-0.028	47.914	0.005	0.005	0.000	0.000	0.000	0.000
127	A	126	GLY	0	0.019	0.014	50.238	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	PHE	0	-0.012	-0.016	45.962	0.001	0.001	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.017	-0.020	47.163	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	PHE	0	-0.004	-0.013	40.052	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	130	ASN	0	-0.018	-0.029	44.491	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	GLY	0	-0.008	0.004	43.962	0.004	0.004	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.790	-0.834	41.945	-0.114	-0.114	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.038	-0.031	35.881	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.775	-0.873	35.894	-0.162	-0.162	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.053	-0.030	33.792	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	136	ASN	0	0.003	-0.018	30.857	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	137	GLY	0	-0.048	-0.037	30.697	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	138	GLU	-1	-0.854	-0.893	32.749	-0.187	-0.187	0.000	0.000	0.000	0.000
140	A	139	ARG	1	0.823	0.904	34.533	0.147	0.147	0.000	0.000	0.000	0.000
141	A	140	VAL	0	0.026	0.021	38.033	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	141	MET	0	-0.096	-0.048	40.864	0.005	0.005	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.733	-0.833	43.671	-0.093	-0.093	0.000	0.000	0.000	0.000
144	A	143	TRP	0	0.002	-0.003	47.110	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	THR	0	-0.006	-0.014	50.135	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	HIS	0	-0.060	-0.019	53.758	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	GLN	0	0.006	-0.004	56.438	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:0:GLY)