FMO DATABASE

FMODB ID: R9L38

Calculation Name: 1EEQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EEQ

Chain ID: B

ChEMBL ID:

UniProt ID: P06312

Base Structure: X-ray

Registration Date: 2023-06-26

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	112
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-885537.002011
FMO2-HF: Nuclear repulsion	842027.578672
FMO2-HF: Total energy	-43509.423339
FMO2-MP2: Total energy	-43637.536368

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(B:301:ASP)

Summations of interaction energy for fragment #1(B:301:ASP)

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.
-24.385	-18.042	2.78	-3.695	-5.428	0.035

Interaction energy analysis for fragmet #1(B:301:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.878 / q_NPA : -0.949

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	B	303	VAL	0	0.020	0.021	3.741	-2.099	-0.201	-0.006	-0.843	-1.050	0.005
4	B	304	LEU	0	0.006	0.000	5.291	-2.917	-2.893	-0.001	-0.003	-0.020	0.000
5	B	305	THR	0	-0.066	-0.043	8.945	0.028	0.028	0.000	0.000	0.000	0.000
6	B	306	GLN	0	0.003	-0.014	12.082	0.407	0.407	0.000	0.000	0.000	0.000
7	B	307	SER	0	0.009	0.025	15.610	-0.313	-0.313	0.000	0.000	0.000	0.000
8	B	308	PRO	0	0.025	0.012	19.004	-0.213	-0.213	0.000	0.000	0.000	0.000
9	B	309	ASP	-1	-0.794	-0.895	17.784	15.896	15.896	0.000	0.000	0.000	0.000
10	B	310	SER	0	-0.079	-0.041	20.074	-0.224	-0.224	0.000	0.000	0.000	0.000
11	B	311	LEU	0	-0.001	-0.002	23.633	-0.151	-0.151	0.000	0.000	0.000	0.000
12	B	312	ALA	0	0.027	0.019	26.853	-0.032	-0.032	0.000	0.000	0.000	0.000
13	B	313	VAL	0	-0.004	-0.003	29.675	-0.140	-0.140	0.000	0.000	0.000	0.000
14	B	314	SER	0	-0.001	-0.005	32.405	-0.090	-0.090	0.000	0.000	0.000	0.000
15	B	315	LEU	0	0.021	0.009	34.999	0.162	0.162	0.000	0.000	0.000	0.000
16	B	316	GLY	0	-0.023	-0.011	36.554	-0.185	-0.185	0.000	0.000	0.000	0.000
17	B	317	GLU	-1	-0.915	-0.957	34.150	8.397	8.397	0.000	0.000	0.000	0.000
18	B	318	ARG	1	0.884	0.939	28.629	-10.011	-10.011	0.000	0.000	0.000	0.000
19	B	319	ALA	0	0.005	0.020	27.620	0.114	0.114	0.000	0.000	0.000	0.000
20	B	320	THR	0	-0.020	-0.028	24.437	-0.149	-0.149	0.000	0.000	0.000	0.000
21	B	321	ILE	0	-0.019	0.002	19.416	-0.068	-0.068	0.000	0.000	0.000	0.000
22	B	322	ASN	0	-0.026	-0.015	17.607	0.648	0.648	0.000	0.000	0.000	0.000
23	B	323	CYS	0	-0.051	-0.020	13.538	0.407	0.407	0.000	0.000	0.000	0.000
24	B	324	LYS	1	0.985	1.014	12.858	-19.278	-19.278	0.000	0.000	0.000	0.000
25	B	325	SER	0	0.003	-0.028	8.646	0.223	0.223	0.000	0.000	0.000	0.000
26	B	326	SER	0	-0.046	-0.017	5.024	-1.398	-1.398	0.000	0.000	0.000	0.000
27	B	327	GLN	0	-0.002	-0.002	2.794	-8.922	-7.484	0.843	-0.971	-1.309	0.009
28	B	327	SER	0	0.007	0.005	7.889	-1.152	-1.152	0.000	0.000	0.000	0.000
29	B	327	VAL	0	0.042	0.019	8.761	1.938	1.938	0.000	0.000	0.000	0.000
30	B	327	LEU	0	-0.043	0.002	11.164	-1.133	-1.133	0.000	0.000	0.000	0.000
31	B	327	ASP	-1	-0.743	-0.803	14.149	18.465	18.465	0.000	0.000	0.000	0.000
32	B	327	SER	0	0.026	-0.010	15.669	-0.712	-0.712	0.000	0.000	0.000	0.000
33	B	327	SER	0	-0.090	-0.060	18.043	-0.984	-0.984	0.000	0.000	0.000	0.000
34	B	328	ASN	0	-0.045	-0.059	17.959	-0.576	-0.576	0.000	0.000	0.000	0.000
35	B	329	SER	0	-0.018	-0.004	19.907	-0.501	-0.501	0.000	0.000	0.000	0.000
36	B	330	LYS	1	0.858	0.963	17.740	-16.219	-16.219	0.000	0.000	0.000	0.000
37	B	331	ASN	0	0.073	0.019	15.315	1.550	1.550	0.000	0.000	0.000	0.000
38	B	332	TYR	0	-0.067	-0.042	12.037	-1.080	-1.080	0.000	0.000	0.000	0.000
39	B	333	LEU	0	0.007	0.010	12.031	1.830	1.830	0.000	0.000	0.000	0.000
40	B	334	ALA	0	-0.015	-0.011	14.128	-1.419	-1.419	0.000	0.000	0.000	0.000
41	B	335	TRP	0	0.019	0.001	15.855	0.901	0.901	0.000	0.000	0.000	0.000
42	B	336	TYR	0	-0.016	-0.026	16.082	-0.984	-0.984	0.000	0.000	0.000	0.000
43	B	337	GLN	0	0.035	0.017	20.110	-0.166	-0.166	0.000	0.000	0.000	0.000
44	B	338	GLN	0	0.010	0.007	20.421	0.636	0.636	0.000	0.000	0.000	0.000
45	B	339	LYS	1	0.882	0.931	23.446	-10.557	-10.557	0.000	0.000	0.000	0.000
46	B	340	PRO	0	0.047	0.001	25.996	0.272	0.272	0.000	0.000	0.000	0.000
47	B	341	GLY	0	0.020	0.021	26.896	-0.319	-0.319	0.000	0.000	0.000	0.000
48	B	342	GLN	0	-0.051	-0.015	26.446	-0.365	-0.365	0.000	0.000	0.000	0.000
49	B	343	PRO	0	0.042	0.026	23.183	0.507	0.507	0.000	0.000	0.000	0.000
50	B	344	PRO	0	-0.018	-0.015	18.869	-0.384	-0.384	0.000	0.000	0.000	0.000
51	B	345	LYS	1	0.896	0.962	21.592	-11.323	-11.323	0.000	0.000	0.000	0.000
52	B	346	LEU	0	0.006	0.004	19.270	0.235	0.235	0.000	0.000	0.000	0.000
53	B	347	LEU	0	-0.057	-0.024	21.620	-0.733	-0.733	0.000	0.000	0.000	0.000
54	B	348	ILE	0	-0.015	-0.008	20.763	-0.562	-0.562	0.000	0.000	0.000	0.000
55	B	349	TYR	0	-0.002	-0.020	18.465	0.961	0.961	0.000	0.000	0.000	0.000
56	B	350	TRP	0	0.015	0.001	16.159	-0.245	-0.245	0.000	0.000	0.000	0.000
57	B	351	ALA	0	0.012	0.008	17.543	-0.485	-0.485	0.000	0.000	0.000	0.000
58	B	352	SER	0	-0.047	-0.024	18.882	-0.193	-0.193	0.000	0.000	0.000	0.000
59	B	353	THR	0	-0.017	-0.005	22.205	-0.678	-0.678	0.000	0.000	0.000	0.000
60	B	354	ARG	1	0.879	0.951	23.253	-9.857	-9.857	0.000	0.000	0.000	0.000
61	B	355	GLU	-1	-0.793	-0.848	24.366	11.619	11.619	0.000	0.000	0.000	0.000
62	B	356	SER	0	-0.035	-0.053	26.213	-0.476	-0.476	0.000	0.000	0.000	0.000
63	B	357	GLY	0	-0.014	-0.012	29.302	0.169	0.169	0.000	0.000	0.000	0.000
64	B	358	VAL	0	-0.061	-0.017	26.316	-0.151	-0.151	0.000	0.000	0.000	0.000
65	B	359	PRO	0	-0.006	-0.010	29.733	-0.079	-0.079	0.000	0.000	0.000	0.000
66	B	360	ASP	-1	-0.873	-0.960	30.602	9.235	9.235	0.000	0.000	0.000	0.000
67	B	361	ARG	1	0.721	0.837	31.129	-9.396	-9.396	0.000	0.000	0.000	0.000
68	B	362	PHE	0	-0.029	-0.005	26.353	0.218	0.218	0.000	0.000	0.000	0.000
69	B	363	SER	0	-0.013	-0.016	26.508	-0.130	-0.130	0.000	0.000	0.000	0.000
70	B	364	GLY	0	0.034	0.012	22.296	0.283	0.283	0.000	0.000	0.000	0.000
71	B	365	SER	0	-0.024	-0.013	21.605	-0.475	-0.475	0.000	0.000	0.000	0.000
72	B	366	GLY	0	0.066	0.023	19.188	0.564	0.564	0.000	0.000	0.000	0.000
73	B	367	SER	0	-0.013	-0.019	17.729	-0.100	-0.100	0.000	0.000	0.000	0.000
74	B	368	GLY	0	0.029	0.026	14.779	-0.067	-0.067	0.000	0.000	0.000	0.000
75	B	369	THR	0	0.029	0.008	11.385	1.263	1.263	0.000	0.000	0.000	0.000
76	B	370	ASP	-1	-0.923	-0.941	13.476	16.269	16.269	0.000	0.000	0.000	0.000
77	B	371	PHE	0	0.029	0.012	13.385	-0.656	-0.656	0.000	0.000	0.000	0.000
78	B	372	THR	0	-0.031	-0.017	17.910	-0.037	-0.037	0.000	0.000	0.000	0.000
79	B	373	LEU	0	0.009	0.031	20.810	-0.342	-0.342	0.000	0.000	0.000	0.000
80	B	374	THR	0	-0.027	-0.035	22.378	-0.311	-0.311	0.000	0.000	0.000	0.000
81	B	375	ILE	0	-0.014	0.010	25.296	0.000	0.000	0.000	0.000	0.000	0.000
82	B	376	SER	0	0.018	-0.002	28.690	-0.205	-0.205	0.000	0.000	0.000	0.000
83	B	377	SER	0	-0.006	-0.011	32.285	0.029	0.029	0.000	0.000	0.000	0.000
84	B	378	LEU	0	-0.031	0.014	30.219	-0.073	-0.073	0.000	0.000	0.000	0.000
85	B	379	GLN	0	0.067	0.026	33.379	-0.321	-0.321	0.000	0.000	0.000	0.000
86	B	380	ALA	0	0.040	0.005	33.460	0.238	0.238	0.000	0.000	0.000	0.000
87	B	381	GLU	-1	-0.876	-0.916	32.783	9.513	9.513	0.000	0.000	0.000	0.000
88	B	382	ASP	-1	-0.730	-0.838	29.360	10.307	10.307	0.000	0.000	0.000	0.000
89	B	383	VAL	0	-0.012	0.020	28.326	0.397	0.397	0.000	0.000	0.000	0.000
90	B	384	ALA	0	-0.052	-0.030	25.157	-0.090	-0.090	0.000	0.000	0.000	0.000
91	B	385	VAL	0	-0.017	0.008	19.815	-0.088	-0.088	0.000	0.000	0.000	0.000
92	B	386	TYR	0	0.000	-0.020	20.505	-0.108	-0.108	0.000	0.000	0.000	0.000
93	B	387	TYR	0	0.010	-0.003	15.176	0.356	0.356	0.000	0.000	0.000	0.000
94	B	389	GLN	0	0.030	0.017	11.846	-0.011	-0.011	0.000	0.000	0.000	0.000
95	B	390	GLN	0	0.016	0.008	5.476	-4.699	-4.699	0.000	0.000	0.000	0.000
96	B	391	TYR	0	0.014	-0.018	9.467	1.344	1.344	0.000	0.000	0.000	0.000
97	B	392	TYR	0	-0.042	-0.026	7.865	-1.381	-1.381	0.000	0.000	0.000	0.000
98	B	393	SER	0	0.014	0.002	4.875	-1.678	-1.678	0.000	0.000	0.000	0.000
99	B	394	HIS	0	-0.030	-0.004	5.489	3.577	3.577	0.000	0.000	0.000	0.000
100	B	395	PRO	0	0.028	0.023	2.656	-5.549	-2.599	1.945	-1.874	-3.022	0.021
101	B	396	TYR	0	-0.041	-0.019	4.897	-0.134	-0.101	-0.001	-0.004	-0.027	0.000
102	B	397	SER	0	-0.011	-0.014	5.632	0.027	0.027	0.000	0.000	0.000	0.000
103	B	398	PHE	0	0.014	-0.012	7.930	-2.755	-2.755	0.000	0.000	0.000	0.000
104	B	399	GLY	0	0.017	0.019	9.427	1.859	1.859	0.000	0.000	0.000	0.000
105	B	400	GLN	0	-0.033	-0.028	11.765	1.001	1.001	0.000	0.000	0.000	0.000
106	B	401	GLY	0	-0.001	0.007	13.567	-0.778	-0.778	0.000	0.000	0.000	0.000
107	B	402	THR	0	-0.036	-0.029	16.765	0.089	0.089	0.000	0.000	0.000	0.000
108	B	403	LYS	1	0.774	0.873	20.112	-11.448	-11.448	0.000	0.000	0.000	0.000
109	B	404	LEU	0	0.009	0.008	23.357	-0.184	-0.184	0.000	0.000	0.000	0.000
110	B	405	GLU	-1	-0.786	-0.882	26.394	10.521	10.521	0.000	0.000	0.000	0.000
111	B	406	ILE	0	0.013	0.000	30.051	-0.035	-0.035	0.000	0.000	0.000	0.000
112	B	407	LYS	1	0.940	0.974	33.553	-8.266	-8.266	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:301:ASP)