FMO DATABASE

FMODB ID: ZYL4N

Calculation Name: 2F5J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F5J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UBU8

Base Structure: X-ray

Registration Date: 2023-03-13

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	157
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1622371.550035
FMO2-HF: Nuclear repulsion	1559574.493519
FMO2-HF: Total energy	-62797.056516
FMO2-MP2: Total energy	-62983.969937

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:156:VAL)

Summations of interaction energy for fragment #1(A:156:VAL)

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.
-10.769	-6.035	11.962	-3.9	-12.793	-0.034

Interaction energy analysis for fragmet #1(A:156:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.007

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	158	VAL	0	0.073	0.040	2.619	-1.827	0.380	0.249	-0.899	-1.557	0.002
4	A	159	LYS	1	0.900	0.941	4.874	-1.040	-0.999	-0.001	-0.006	-0.033	0.000
5	A	160	ILE	0	0.062	0.030	8.629	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	161	PRO	0	0.006	-0.005	11.066	0.071	0.071	0.000	0.000	0.000	0.000
7	A	162	GLU	-1	-0.799	-0.894	14.274	0.261	0.261	0.000	0.000	0.000	0.000
8	A	163	GLU	-1	-0.874	-0.933	16.991	0.017	0.017	0.000	0.000	0.000	0.000
9	A	164	LEU	0	-0.001	-0.001	14.659	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	165	LYS	1	0.785	0.892	13.647	-0.294	-0.294	0.000	0.000	0.000	0.000
11	A	166	PRO	0	0.018	0.002	17.462	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	167	TRP	0	0.100	0.059	18.494	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	168	LEU	0	-0.026	-0.005	13.694	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	169	VAL	0	-0.027	-0.008	18.332	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	170	ASP	-1	-0.865	-0.930	21.222	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	171	ASP	-1	-0.804	-0.865	19.412	-0.174	-0.174	0.000	0.000	0.000	0.000
17	A	172	TRP	0	-0.034	-0.023	20.310	0.001	0.001	0.000	0.000	0.000	0.000
18	A	173	ASP	-1	-0.814	-0.894	22.148	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	174	LEU	0	-0.006	-0.007	25.020	0.000	0.000	0.000	0.000	0.000	0.000
20	A	175	ILE	0	-0.010	0.028	23.186	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	176	THR	0	-0.043	-0.022	23.764	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	177	ARG	1	0.777	0.862	26.548	0.027	0.027	0.000	0.000	0.000	0.000
23	A	178	GLN	0	-0.029	-0.011	29.270	0.001	0.001	0.000	0.000	0.000	0.000
24	A	179	LYS	1	0.795	0.916	29.562	0.076	0.076	0.000	0.000	0.000	0.000
25	A	180	GLN	0	0.010	-0.015	28.989	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	181	LEU	0	-0.014	-0.008	27.337	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	182	PHE	0	-0.023	-0.021	24.321	0.006	0.006	0.000	0.000	0.000	0.000
28	A	183	TYR	0	0.024	0.003	26.477	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	184	LEU	0	-0.061	0.000	24.730	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	185	PRO	0	0.055	0.007	27.749	0.006	0.006	0.000	0.000	0.000	0.000
31	A	186	ALA	0	-0.022	-0.020	24.741	0.011	0.011	0.000	0.000	0.000	0.000
32	A	187	LYS	1	0.871	0.936	26.773	0.089	0.089	0.000	0.000	0.000	0.000
33	A	188	LYS	1	0.806	0.883	23.998	0.139	0.139	0.000	0.000	0.000	0.000
34	A	189	ASN	0	0.024	0.016	23.081	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	190	VAL	0	0.014	0.009	16.673	0.005	0.005	0.000	0.000	0.000	0.000
36	A	191	ASP	-1	-0.780	-0.865	19.261	-0.285	-0.285	0.000	0.000	0.000	0.000
37	A	192	SER	0	0.037	0.032	21.133	0.012	0.012	0.000	0.000	0.000	0.000
38	A	193	ILE	0	-0.022	0.004	18.097	0.008	0.008	0.000	0.000	0.000	0.000
39	A	194	LEU	0	-0.040	-0.033	14.629	0.007	0.007	0.000	0.000	0.000	0.000
40	A	195	GLU	-1	-0.953	-0.971	18.437	-0.150	-0.150	0.000	0.000	0.000	0.000
41	A	196	ASP	-1	-0.809	-0.905	21.694	-0.117	-0.117	0.000	0.000	0.000	0.000
42	A	197	TYR	0	-0.057	-0.044	14.778	0.003	0.003	0.000	0.000	0.000	0.000
43	A	198	ALA	0	0.003	-0.009	19.246	0.015	0.015	0.000	0.000	0.000	0.000
44	A	199	ASN	0	-0.063	-0.042	20.114	0.022	0.022	0.000	0.000	0.000	0.000
45	A	200	TYR	0	-0.035	-0.017	19.004	0.018	0.018	0.000	0.000	0.000	0.000
46	A	201	LYS	1	0.795	0.882	16.812	0.058	0.058	0.000	0.000	0.000	0.000
47	A	202	LYS	1	0.877	0.959	20.807	0.179	0.179	0.000	0.000	0.000	0.000
48	A	203	SER	0	0.004	0.015	23.410	0.013	0.013	0.000	0.000	0.000	0.000
49	A	212	TYR	0	0.030	-0.001	15.802	0.014	0.014	0.000	0.000	0.000	0.000
50	A	213	ALA	0	0.052	0.029	13.615	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	214	VAL	0	0.032	0.019	13.884	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	215	ASN	0	0.008	-0.006	15.337	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	216	GLU	-1	-0.880	-0.927	12.970	-0.452	-0.452	0.000	0.000	0.000	0.000
54	A	217	VAL	0	-0.026	-0.015	10.038	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	218	VAL	0	-0.017	-0.008	11.620	-0.066	-0.066	0.000	0.000	0.000	0.000
56	A	219	ALA	0	0.022	0.013	14.353	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	220	GLY	0	0.049	0.025	10.858	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	221	ILE	0	-0.055	-0.040	9.458	-0.098	-0.098	0.000	0.000	0.000	0.000
59	A	222	LYS	1	0.897	0.941	11.544	0.294	0.294	0.000	0.000	0.000	0.000
60	A	223	GLU	-1	-0.939	-0.961	13.137	-0.497	-0.497	0.000	0.000	0.000	0.000
61	A	224	TYR	0	-0.001	-0.020	7.737	-0.175	-0.175	0.000	0.000	0.000	0.000
62	A	225	PHE	0	-0.041	-0.025	11.662	0.016	0.016	0.000	0.000	0.000	0.000
63	A	226	ASN	0	0.040	0.006	14.059	0.059	0.059	0.000	0.000	0.000	0.000
64	A	227	VAL	0	0.008	0.027	13.964	0.033	0.033	0.000	0.000	0.000	0.000
65	A	228	MET	0	-0.056	-0.025	9.034	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	229	LEU	0	-0.008	0.012	14.405	0.039	0.039	0.000	0.000	0.000	0.000
67	A	230	GLY	0	0.084	0.019	17.032	0.023	0.023	0.000	0.000	0.000	0.000
68	A	231	THR	0	-0.041	-0.031	16.072	0.031	0.031	0.000	0.000	0.000	0.000
69	A	232	GLN	0	-0.068	-0.019	12.351	0.044	0.044	0.000	0.000	0.000	0.000
70	A	233	LEU	0	-0.080	-0.019	12.538	0.012	0.012	0.000	0.000	0.000	0.000
71	A	234	LEU	0	0.036	0.049	16.261	0.045	0.045	0.000	0.000	0.000	0.000
72	A	235	TYR	0	0.029	0.021	18.585	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	236	LYS	1	0.966	0.960	21.723	0.128	0.128	0.000	0.000	0.000	0.000
74	A	237	PHE	0	0.010	-0.003	24.508	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	238	GLU	-1	-0.664	-0.790	22.138	-0.200	-0.200	0.000	0.000	0.000	0.000
76	A	239	ARG	1	0.817	0.912	20.207	0.238	0.238	0.000	0.000	0.000	0.000
77	A	240	PRO	0	0.023	0.011	26.091	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	241	GLN	0	0.074	0.049	26.722	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	242	TYR	0	-0.023	-0.022	22.579	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	243	ALA	0	-0.007	-0.014	26.297	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	244	GLU	-1	-0.851	-0.936	29.003	-0.124	-0.124	0.000	0.000	0.000	0.000
82	A	245	ILE	0	-0.015	0.008	25.529	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	246	LEU	0	-0.066	-0.043	24.699	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	247	ALA	0	-0.076	-0.038	28.489	0.002	0.002	0.000	0.000	0.000	0.000
85	A	248	ASP	-1	-0.916	-0.964	31.899	-0.121	-0.121	0.000	0.000	0.000	0.000
86	A	249	HIS	0	-0.092	-0.053	28.702	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	250	PRO	0	0.026	0.029	28.562	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	251	ASP	-1	-0.956	-0.992	27.539	-0.187	-0.187	0.000	0.000	0.000	0.000
89	A	252	ALA	0	-0.035	-0.003	26.601	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	253	PRO	0	0.001	0.010	21.196	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	254	MET	0	0.093	0.031	19.338	0.017	0.017	0.000	0.000	0.000	0.000
92	A	255	SER	0	-0.104	-0.072	18.230	0.011	0.011	0.000	0.000	0.000	0.000
93	A	256	GLN	0	0.023	0.008	19.990	0.012	0.012	0.000	0.000	0.000	0.000
94	A	257	VAL	0	0.003	0.014	23.187	0.020	0.020	0.000	0.000	0.000	0.000
95	A	258	TYR	0	0.068	0.022	20.600	0.011	0.011	0.000	0.000	0.000	0.000
96	A	259	GLY	0	0.074	0.022	21.535	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	260	ALA	0	-0.009	-0.003	18.711	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	261	PRO	0	0.016	0.019	17.530	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	262	HIS	0	0.043	0.013	16.937	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	263	LEU	0	-0.008	-0.001	13.538	-0.062	-0.062	0.000	0.000	0.000	0.000
101	A	264	LEU	0	-0.014	-0.012	12.610	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	265	ARG	1	0.763	0.829	12.291	0.206	0.206	0.000	0.000	0.000	0.000
103	A	266	LEU	0	0.030	0.029	8.970	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	267	PHE	0	-0.041	-0.022	7.659	-0.238	-0.238	0.000	0.000	0.000	0.000
105	A	268	VAL	0	-0.016	-0.012	7.231	-0.054	-0.054	0.000	0.000	0.000	0.000
106	A	269	ARG	1	0.871	0.933	8.488	0.477	0.477	0.000	0.000	0.000	0.000
107	A	270	ILE	0	0.037	0.024	4.957	-0.286	-0.286	0.000	0.000	0.000	0.000
108	A	271	GLY	0	0.004	0.006	2.438	-1.018	-0.745	1.399	-0.680	-0.992	0.000
109	A	272	ALA	0	-0.007	-0.010	2.362	-4.176	-3.385	2.466	-1.022	-2.236	-0.025
110	A	273	MET	0	0.040	0.019	4.972	-0.061	0.074	-0.001	-0.008	-0.125	0.000
111	A	274	LEU	0	0.032	-0.003	2.528	-1.203	-0.039	0.686	-0.446	-1.403	-0.003
112	A	275	ALA	0	-0.080	-0.031	2.255	-2.322	-0.892	2.284	-1.564	-2.148	-0.005
113	A	276	TYR	0	-0.043	-0.007	2.957	2.773	1.310	0.133	1.539	-0.208	-0.001
114	A	277	THR	0	-0.058	-0.025	4.744	0.529	0.573	-0.001	-0.004	-0.040	0.000
115	A	278	PRO	0	0.015	0.017	6.457	-0.108	-0.108	0.000	0.000	0.000	0.000
116	A	279	LEU	0	-0.027	-0.026	4.098	-0.028	0.095	-0.001	-0.012	-0.110	0.000
117	A	280	ASP	-1	-0.776	-0.870	7.156	0.014	0.014	0.000	0.000	0.000	0.000
118	A	281	GLU	-1	-0.919	-0.966	7.744	0.574	0.574	0.000	0.000	0.000	0.000
119	A	282	LYS	1	0.942	0.957	8.750	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	283	SER	0	-0.008	-0.019	9.126	0.029	0.029	0.000	0.000	0.000	0.000
121	A	284	LEU	0	0.031	0.028	2.168	-0.454	-0.658	2.319	-0.364	-1.751	-0.002
122	A	285	ALA	0	0.009	0.005	5.208	0.083	0.083	0.000	0.000	0.000	0.000
123	A	286	LEU	0	-0.030	-0.014	7.066	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	287	LEU	0	0.036	0.011	4.662	-0.104	0.004	-0.001	-0.007	-0.100	0.000
125	A	288	LEU	0	-0.004	-0.010	2.352	-0.436	-0.476	2.432	-0.408	-1.984	0.000
126	A	289	ASN	0	-0.035	-0.016	5.141	0.063	0.062	-0.001	-0.002	0.004	0.000
127	A	290	TYR	0	0.015	-0.004	8.905	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	291	LEU	0	-0.008	0.019	4.323	-0.129	-0.003	0.000	-0.017	-0.110	0.000
129	A	292	HIS	0	0.032	0.007	6.302	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	293	ASP	-1	-0.830	-0.869	9.395	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	294	PHE	0	0.042	0.025	11.234	0.000	0.000	0.000	0.000	0.000	0.000
132	A	295	LEU	0	-0.001	0.003	8.545	0.019	0.019	0.000	0.000	0.000	0.000
133	A	296	LYS	1	0.865	0.929	12.471	-0.078	-0.078	0.000	0.000	0.000	0.000
134	A	297	TYR	0	0.022	0.004	15.136	0.014	0.014	0.000	0.000	0.000	0.000
135	A	298	LEU	0	0.006	0.004	13.449	0.002	0.002	0.000	0.000	0.000	0.000
136	A	299	ALA	0	-0.002	-0.013	16.353	0.004	0.004	0.000	0.000	0.000	0.000
137	A	300	LYS	1	0.920	0.974	18.086	0.037	0.037	0.000	0.000	0.000	0.000
138	A	301	ASN	0	-0.079	-0.038	20.134	0.011	0.011	0.000	0.000	0.000	0.000
139	A	302	SER	0	0.025	-0.007	20.306	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	303	ALA	0	-0.015	-0.002	21.704	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	304	THR	0	-0.025	-0.016	25.012	0.000	0.000	0.000	0.000	0.000	0.000
142	A	305	LEU	0	-0.055	-0.011	19.431	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	306	PHE	0	-0.047	-0.033	16.793	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	307	SER	0	0.076	0.039	22.608	0.017	0.017	0.000	0.000	0.000	0.000
145	A	308	ALA	0	0.030	-0.003	26.036	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	309	SER	0	-0.010	-0.006	27.892	0.000	0.000	0.000	0.000	0.000	0.000
147	A	310	ASP	-1	-0.917	-0.934	26.566	-0.094	-0.094	0.000	0.000	0.000	0.000
148	A	311	TYR	0	-0.073	-0.063	22.373	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	312	GLU	-1	-0.894	-0.941	29.182	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	313	VAL	0	-0.029	-0.021	31.772	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	314	ALA	0	0.011	0.020	32.112	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	315	PRO	0	0.046	0.020	34.040	0.006	0.006	0.000	0.000	0.000	0.000
153	A	316	PRO	0	-0.016	-0.012	36.965	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	317	GLU	-1	-0.877	-0.965	38.600	-0.071	-0.071	0.000	0.000	0.000	0.000
155	A	318	TYR	0	-0.019	-0.020	28.770	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	319	HIS	0	-0.046	-0.026	34.015	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	320	ARG	1	0.869	0.961	35.587	0.057	0.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:156:VAL)