FMO DATABASE

FMODB ID: 175NZ

Calculation Name: 5EID-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EID

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SAR5

Base Structure: X-ray

Registration Date: 2023-06-22

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	123
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-951992.294735
FMO2-HF: Nuclear repulsion	906451.942603
FMO2-HF: Total energy	-45540.352132
FMO2-MP2: Total energy	-45673.48093

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:220:SER)

Summations of interaction energy for fragment #1(A:220:SER)

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.
-41.793	-37.839	17.101	-10.051	-11.005	0.027

Interaction energy analysis for fragmet #1(A:220:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.035

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	222	VAL	0	0.043	0.028	2.712	-3.382	-0.206	0.652	-1.645	-2.183	0.011
4	A	223	HIS	1	0.829	0.887	1.788	-18.027	-22.109	15.844	-5.678	-6.084	0.042
5	A	224	GLN	0	-0.011	0.016	3.998	-2.123	-1.405	0.003	-0.303	-0.419	0.001
6	A	225	THR	0	-0.005	-0.017	5.419	-0.238	-0.238	0.000	0.000	0.000	0.000
7	A	226	ALA	0	-0.002	0.000	7.289	-0.374	-0.374	0.000	0.000	0.000	0.000
8	A	227	SER	0	-0.052	-0.049	7.200	-0.401	-0.401	0.000	0.000	0.000	0.000
9	A	228	LEU	0	-0.057	-0.023	9.423	-0.146	-0.146	0.000	0.000	0.000	0.000
10	A	229	GLY	0	0.062	0.038	11.629	-0.073	-0.073	0.000	0.000	0.000	0.000
11	A	230	ASP	-1	-0.928	-0.959	11.236	0.638	0.638	0.000	0.000	0.000	0.000
12	A	231	VAL	0	0.028	-0.016	11.927	0.099	0.099	0.000	0.000	0.000	0.000
13	A	232	GLU	-1	-0.868	-0.945	13.380	0.397	0.397	0.000	0.000	0.000	0.000
14	A	233	GLY	0	0.037	0.022	11.460	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	234	LEU	0	-0.024	-0.008	7.679	0.079	0.079	0.000	0.000	0.000	0.000
16	A	235	LYS	1	0.879	0.939	9.779	-0.388	-0.388	0.000	0.000	0.000	0.000
17	A	236	ALA	0	-0.012	0.003	11.905	-0.090	-0.090	0.000	0.000	0.000	0.000
18	A	237	ALA	0	0.003	0.000	6.534	-0.085	-0.085	0.000	0.000	0.000	0.000
19	A	238	LEU	0	-0.018	-0.018	8.054	-0.252	-0.252	0.000	0.000	0.000	0.000
20	A	239	ALA	0	-0.022	0.008	9.584	-0.150	-0.150	0.000	0.000	0.000	0.000
21	A	240	SER	0	-0.127	-0.056	9.693	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	241	GLY	0	0.011	0.001	10.376	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	242	GLY	0	-0.014	0.002	6.220	-0.280	-0.280	0.000	0.000	0.000	0.000
24	A	243	ASN	0	-0.001	-0.014	5.193	0.779	0.779	0.000	0.000	0.000	0.000
25	A	244	LYS	1	0.923	0.970	5.336	0.169	0.169	0.000	0.000	0.000	0.000
26	A	245	ASP	-1	-0.857	-0.934	7.655	0.300	0.300	0.000	0.000	0.000	0.000
27	A	246	GLU	-1	-0.966	-0.973	2.681	-16.109	-12.234	0.602	-2.362	-2.115	-0.027
28	A	247	GLU	-1	-0.950	-0.992	5.750	0.226	0.226	0.000	0.000	0.000	0.000
29	A	248	ASP	-1	-0.904	-0.961	4.004	-2.737	-2.470	0.000	-0.063	-0.204	0.000
30	A	249	SER	0	0.018	0.000	5.977	0.187	0.187	0.000	0.000	0.000	0.000
31	A	250	GLU	-1	-0.909	-0.967	8.828	-0.297	-0.297	0.000	0.000	0.000	0.000
32	A	251	GLY	0	0.086	0.048	9.581	0.157	0.157	0.000	0.000	0.000	0.000
33	A	252	ARG	1	0.877	0.964	7.825	0.523	0.523	0.000	0.000	0.000	0.000
34	A	253	THR	0	0.098	0.049	6.807	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	254	ALA	0	0.035	0.004	5.334	0.065	0.065	0.000	0.000	0.000	0.000
36	A	255	LEU	0	0.045	0.023	7.024	-0.210	-0.210	0.000	0.000	0.000	0.000
37	A	256	HIS	0	0.002	0.015	9.839	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	257	PHE	0	-0.023	-0.008	6.113	-0.063	-0.063	0.000	0.000	0.000	0.000
39	A	258	ALA	0	0.014	0.019	10.337	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	259	CYS	0	-0.005	0.004	12.353	-0.095	-0.095	0.000	0.000	0.000	0.000
41	A	260	GLY	0	0.000	0.005	13.823	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	261	TYR	0	-0.038	-0.036	10.396	-0.064	-0.064	0.000	0.000	0.000	0.000
43	A	262	GLY	0	-0.020	-0.008	15.310	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	263	GLU	-1	-0.902	-0.951	13.633	0.404	0.404	0.000	0.000	0.000	0.000
45	A	264	LEU	0	0.008	-0.003	15.255	0.044	0.044	0.000	0.000	0.000	0.000
46	A	265	LYS	1	0.989	0.988	16.810	-0.255	-0.255	0.000	0.000	0.000	0.000
47	A	266	CYS	0	-0.008	0.022	11.621	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	267	ALA	0	0.040	0.017	12.833	0.054	0.054	0.000	0.000	0.000	0.000
49	A	268	GLN	0	-0.051	-0.035	14.291	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	269	VAL	0	-0.018	-0.005	12.144	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	270	LEU	0	-0.026	-0.019	8.292	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	271	ILE	0	0.002	-0.001	12.265	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	272	ASP	-1	-0.870	-0.921	15.558	0.154	0.154	0.000	0.000	0.000	0.000
54	A	273	ALA	0	-0.085	-0.036	12.375	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	274	GLY	0	-0.015	-0.019	14.181	-0.061	-0.061	0.000	0.000	0.000	0.000
56	A	275	ALA	0	-0.076	-0.030	11.198	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	276	SER	0	-0.029	-0.019	12.746	0.004	0.004	0.000	0.000	0.000	0.000
58	A	277	VAL	0	0.064	0.025	14.295	0.036	0.036	0.000	0.000	0.000	0.000
59	A	278	ASN	0	-0.019	-0.010	16.775	0.019	0.019	0.000	0.000	0.000	0.000
60	A	279	ALA	0	0.005	0.013	12.879	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	280	VAL	0	-0.032	-0.014	14.936	0.039	0.039	0.000	0.000	0.000	0.000
62	A	281	ASP	-1	-0.742	-0.843	12.385	-0.194	-0.194	0.000	0.000	0.000	0.000
63	A	282	LYS	1	0.845	0.905	13.177	0.492	0.492	0.000	0.000	0.000	0.000
64	A	283	ASN	0	-0.060	-0.031	15.352	0.009	0.009	0.000	0.000	0.000	0.000
65	A	284	LYS	1	0.936	0.966	17.130	0.157	0.157	0.000	0.000	0.000	0.000
66	A	285	ASN	0	0.029	0.018	16.379	0.036	0.036	0.000	0.000	0.000	0.000
67	A	286	THR	0	0.042	0.005	15.639	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	287	PRO	0	0.017	-0.007	13.612	0.005	0.005	0.000	0.000	0.000	0.000
69	A	288	LEU	0	0.062	0.034	15.777	0.016	0.016	0.000	0.000	0.000	0.000
70	A	289	HIS	0	-0.005	0.001	18.331	0.006	0.006	0.000	0.000	0.000	0.000
71	A	290	TYR	0	-0.055	-0.046	12.481	0.002	0.002	0.000	0.000	0.000	0.000
72	A	291	ALA	0	0.011	0.010	17.081	0.004	0.004	0.000	0.000	0.000	0.000
73	A	292	ALA	0	-0.007	-0.004	19.062	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	293	GLY	0	0.012	-0.003	20.796	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	294	TYR	0	-0.058	-0.031	15.799	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	295	GLY	0	-0.020	-0.005	20.693	0.009	0.009	0.000	0.000	0.000	0.000
77	A	296	ARG	1	0.853	0.950	18.305	-0.189	-0.189	0.000	0.000	0.000	0.000
78	A	297	LYS	1	0.934	0.944	21.659	-0.080	-0.080	0.000	0.000	0.000	0.000
79	A	298	GLU	-1	-0.806	-0.897	20.910	0.177	0.177	0.000	0.000	0.000	0.000
80	A	299	CYS	0	-0.016	-0.021	18.263	0.015	0.015	0.000	0.000	0.000	0.000
81	A	300	VAL	0	-0.028	-0.015	20.268	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	301	SER	0	-0.030	-0.023	22.418	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	302	LEU	0	0.046	0.037	17.914	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	303	LEU	0	-0.007	-0.011	17.014	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	304	LEU	0	-0.056	-0.028	20.891	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	305	GLU	-1	-0.982	-0.972	23.936	0.102	0.102	0.000	0.000	0.000	0.000
87	A	306	ASN	0	-0.076	-0.049	20.781	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	307	GLY	0	-0.017	-0.001	22.077	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	308	ALA	0	0.000	-0.006	20.876	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	309	ALA	0	-0.035	-0.020	22.273	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	310	VAL	0	0.042	0.008	23.715	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	311	THR	0	-0.029	-0.017	25.950	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	312	LEU	0	-0.032	-0.008	21.088	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	313	GLN	0	0.020	0.007	24.223	0.002	0.002	0.000	0.000	0.000	0.000
95	A	314	ASN	0	-0.015	-0.011	20.962	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	315	LEU	0	-0.028	-0.040	20.445	0.002	0.002	0.000	0.000	0.000	0.000
97	A	316	ASP	-1	-0.933	-0.957	23.416	-0.059	-0.059	0.000	0.000	0.000	0.000
98	A	317	GLU	-1	-0.958	-0.976	25.871	-0.051	-0.051	0.000	0.000	0.000	0.000
99	A	318	LYS	1	0.853	0.945	25.444	0.051	0.051	0.000	0.000	0.000	0.000
100	A	319	THR	0	-0.016	-0.020	24.441	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	320	PRO	0	-0.016	-0.017	22.236	0.002	0.002	0.000	0.000	0.000	0.000
102	A	321	ILE	0	0.030	0.017	24.165	0.008	0.008	0.000	0.000	0.000	0.000
103	A	322	ASP	-1	-0.798	-0.875	27.192	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	323	VAL	0	0.000	0.000	21.552	0.000	0.000	0.000	0.000	0.000	0.000
105	A	324	ALA	0	0.010	0.016	25.001	0.004	0.004	0.000	0.000	0.000	0.000
106	A	325	LYS	1	0.945	0.978	26.118	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	326	LEU	0	-0.046	-0.020	26.582	0.001	0.001	0.000	0.000	0.000	0.000
108	A	327	ASN	0	-0.068	-0.034	23.359	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	328	SER	0	-0.043	-0.024	26.286	0.007	0.007	0.000	0.000	0.000	0.000
110	A	329	GLN	0	0.024	0.030	24.219	0.009	0.009	0.000	0.000	0.000	0.000
111	A	330	LEU	0	-0.002	-0.027	27.707	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	331	GLU	-1	-0.820	-0.899	29.293	0.062	0.062	0.000	0.000	0.000	0.000
113	A	332	VAL	0	-0.003	0.008	24.501	0.001	0.001	0.000	0.000	0.000	0.000
114	A	333	VAL	0	-0.025	-0.008	27.809	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	334	LYS	1	0.946	0.975	30.261	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	335	LEU	0	-0.062	-0.030	27.258	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	336	LEU	0	0.082	0.031	25.397	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	337	GLU	-1	-0.949	-0.976	29.817	0.020	0.020	0.000	0.000	0.000	0.000
119	A	338	LYS	1	0.790	0.906	32.938	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	339	ASP	-1	-0.849	-0.919	30.009	0.041	0.041	0.000	0.000	0.000	0.000
121	A	340	ALA	0	-0.082	-0.039	29.761	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	341	PHE	0	-0.030	-0.010	31.565	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	342	LEU	0	-0.019	-0.007	30.068	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:220:SER)