FMO DATABASE

FMODB ID: 6N4JZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-886712.54302
FMO2-HF: Nuclear repulsion	843203.521891
FMO2-HF: Total energy	-43509.021129
FMO2-MP2: Total energy	-43637.141954

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.
-19.831	-13.502	1.894	-3.28	-4.943	0.031

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 : -0.912 / q_NPA : -0.961

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	0.002	-0.001	3.792	-1.691	0.490	-0.017	-0.998	-1.167	0.007
4	B	304	LEU	0	-0.007	-0.011	5.654	-2.912	-2.912	0.000	0.000	0.000	0.000
5	B	305	THR	0	-0.054	-0.034	9.166	0.073	0.073	0.000	0.000	0.000	0.000
6	B	306	GLN	0	-0.003	-0.028	12.118	0.208	0.208	0.000	0.000	0.000	0.000
7	B	307	SER	0	0.009	0.033	15.460	-0.281	-0.281	0.000	0.000	0.000	0.000
8	B	308	PRO	0	0.034	0.013	18.880	-0.161	-0.161	0.000	0.000	0.000	0.000
9	B	309	ASP	-1	-0.804	-0.907	17.889	16.025	16.025	0.000	0.000	0.000	0.000
10	B	310	SER	0	-0.069	-0.037	20.245	-0.135	-0.135	0.000	0.000	0.000	0.000
11	B	311	LEU	0	0.000	0.000	23.638	-0.151	-0.151	0.000	0.000	0.000	0.000
12	B	312	ALA	0	0.029	0.021	26.742	-0.026	-0.026	0.000	0.000	0.000	0.000
13	B	313	VAL	0	-0.013	-0.008	29.347	-0.123	-0.123	0.000	0.000	0.000	0.000
14	B	314	SER	0	0.016	0.003	32.051	-0.185	-0.185	0.000	0.000	0.000	0.000
15	B	315	LEU	0	0.003	-0.012	35.032	0.137	0.137	0.000	0.000	0.000	0.000
16	B	316	GLY	0	0.002	0.003	36.111	-0.180	-0.180	0.000	0.000	0.000	0.000
17	B	317	GLU	-1	-0.921	-0.949	34.374	8.197	8.197	0.000	0.000	0.000	0.000
18	B	318	ARG	1	0.912	0.951	29.852	-9.733	-9.733	0.000	0.000	0.000	0.000
19	B	319	ALA	0	-0.018	-0.001	27.359	0.025	0.025	0.000	0.000	0.000	0.000
20	B	320	THR	0	-0.019	-0.021	23.941	-0.092	-0.092	0.000	0.000	0.000	0.000
21	B	321	ILE	0	-0.015	0.004	19.185	0.000	0.000	0.000	0.000	0.000	0.000
22	B	322	ASN	0	-0.029	-0.017	17.733	0.713	0.713	0.000	0.000	0.000	0.000
23	B	323	CYS	0	-0.042	0.011	13.403	0.520	0.520	0.000	0.000	0.000	0.000
24	B	324	LYS	1	1.006	1.015	12.562	-19.542	-19.542	0.000	0.000	0.000	0.000
25	B	325	SER	0	0.012	-0.007	9.097	0.414	0.414	0.000	0.000	0.000	0.000
26	B	326	SER	0	-0.044	-0.018	5.434	-1.194	-1.194	0.000	0.000	0.000	0.000
27	B	327	GLN	0	0.043	0.018	4.146	-2.822	-2.508	0.001	-0.072	-0.242	0.000
28	B	327	SER	0	0.011	0.001	8.639	-0.611	-0.611	0.000	0.000	0.000	0.000
29	B	327	VAL	0	0.023	0.019	8.744	1.536	1.536	0.000	0.000	0.000	0.000
30	B	327	LEU	0	-0.055	-0.023	11.120	-1.004	-1.004	0.000	0.000	0.000	0.000
31	B	327	ASP	-1	-0.795	-0.837	14.422	18.426	18.426	0.000	0.000	0.000	0.000
32	B	327	SER	0	-0.016	-0.028	15.465	-0.893	-0.893	0.000	0.000	0.000	0.000
33	B	327	SER	0	-0.070	-0.079	17.746	-0.949	-0.949	0.000	0.000	0.000	0.000
34	B	328	ASN	0	-0.015	-0.026	17.366	-0.563	-0.563	0.000	0.000	0.000	0.000
35	B	329	SER	0	-0.025	-0.007	19.729	-0.587	-0.587	0.000	0.000	0.000	0.000
36	B	330	LYS	1	0.886	0.975	17.869	-15.314	-15.314	0.000	0.000	0.000	0.000
37	B	331	ASN	0	0.068	0.030	15.188	1.495	1.495	0.000	0.000	0.000	0.000
38	B	332	TYR	0	-0.047	-0.015	11.882	-1.014	-1.014	0.000	0.000	0.000	0.000
39	B	333	LEU	0	0.010	0.005	12.005	1.775	1.775	0.000	0.000	0.000	0.000
40	B	334	ALA	0	-0.010	-0.002	14.151	-1.403	-1.403	0.000	0.000	0.000	0.000
41	B	335	TRP	0	0.029	0.013	15.829	0.887	0.887	0.000	0.000	0.000	0.000
42	B	336	TYR	0	0.002	-0.007	16.079	-0.953	-0.953	0.000	0.000	0.000	0.000
43	B	337	GLN	0	-0.014	-0.011	19.530	-0.062	-0.062	0.000	0.000	0.000	0.000
44	B	338	GLN	0	-0.002	-0.015	19.852	0.540	0.540	0.000	0.000	0.000	0.000
45	B	339	LYS	1	0.915	0.970	22.790	-10.463	-10.463	0.000	0.000	0.000	0.000
46	B	340	PRO	0	0.040	-0.005	25.474	0.254	0.254	0.000	0.000	0.000	0.000
47	B	341	GLY	0	0.003	0.003	26.004	-0.368	-0.368	0.000	0.000	0.000	0.000
48	B	342	GLN	0	-0.013	0.012	26.047	-0.032	-0.032	0.000	0.000	0.000	0.000
49	B	343	PRO	0	0.004	0.014	22.721	0.538	0.538	0.000	0.000	0.000	0.000
50	B	344	PRO	0	0.002	-0.009	18.437	-0.380	-0.380	0.000	0.000	0.000	0.000
51	B	345	LYS	1	0.973	0.994	21.227	-11.301	-11.301	0.000	0.000	0.000	0.000
52	B	346	LEU	0	-0.017	-0.002	19.007	0.226	0.226	0.000	0.000	0.000	0.000
53	B	347	LEU	0	-0.061	-0.025	21.422	-0.726	-0.726	0.000	0.000	0.000	0.000
54	B	348	ILE	0	-0.009	-0.005	20.681	-0.577	-0.577	0.000	0.000	0.000	0.000
55	B	349	TYR	0	0.072	0.027	18.444	0.872	0.872	0.000	0.000	0.000	0.000
56	B	350	TRP	0	0.031	-0.003	16.008	-0.417	-0.417	0.000	0.000	0.000	0.000
57	B	351	ALA	0	-0.007	-0.001	17.422	-0.514	-0.514	0.000	0.000	0.000	0.000
58	B	352	SER	0	-0.058	-0.038	18.780	-0.495	-0.495	0.000	0.000	0.000	0.000
59	B	353	THR	0	-0.022	0.008	22.062	-0.698	-0.698	0.000	0.000	0.000	0.000
60	B	354	ARG	1	0.885	0.953	23.226	-9.806	-9.806	0.000	0.000	0.000	0.000
61	B	355	GLU	-1	-0.842	-0.911	24.053	12.010	12.010	0.000	0.000	0.000	0.000
62	B	356	SER	0	-0.039	-0.028	25.889	-0.514	-0.514	0.000	0.000	0.000	0.000
63	B	357	GLY	0	0.001	-0.011	28.946	0.165	0.165	0.000	0.000	0.000	0.000
64	B	358	VAL	0	-0.087	-0.024	26.189	-0.127	-0.127	0.000	0.000	0.000	0.000
65	B	359	PRO	0	-0.003	-0.010	29.587	-0.148	-0.148	0.000	0.000	0.000	0.000
66	B	360	ASP	-1	-0.888	-0.970	30.288	9.329	9.329	0.000	0.000	0.000	0.000
67	B	361	ARG	1	0.851	0.944	30.729	-9.348	-9.348	0.000	0.000	0.000	0.000
68	B	362	PHE	0	-0.032	-0.011	25.755	0.195	0.195	0.000	0.000	0.000	0.000
69	B	363	SER	0	0.002	-0.007	26.204	-0.073	-0.073	0.000	0.000	0.000	0.000
70	B	364	GLY	0	0.028	0.021	22.157	0.213	0.213	0.000	0.000	0.000	0.000
71	B	365	SER	0	-0.021	-0.011	21.918	-0.421	-0.421	0.000	0.000	0.000	0.000
72	B	366	GLY	0	0.065	0.023	19.714	0.526	0.526	0.000	0.000	0.000	0.000
73	B	367	SER	0	-0.040	-0.036	17.909	0.067	0.067	0.000	0.000	0.000	0.000
74	B	368	GLY	0	0.049	0.033	14.951	-0.044	-0.044	0.000	0.000	0.000	0.000
75	B	369	THR	0	0.027	0.004	11.811	1.120	1.120	0.000	0.000	0.000	0.000
76	B	370	ASP	-1	-0.950	-0.949	13.774	15.507	15.507	0.000	0.000	0.000	0.000
77	B	371	PHE	0	0.014	0.007	13.506	-0.661	-0.661	0.000	0.000	0.000	0.000
78	B	372	THR	0	-0.013	-0.013	18.026	-0.024	-0.024	0.000	0.000	0.000	0.000
79	B	373	LEU	0	-0.027	0.005	20.794	-0.209	-0.209	0.000	0.000	0.000	0.000
80	B	374	THR	0	-0.029	-0.033	22.357	-0.233	-0.233	0.000	0.000	0.000	0.000
81	B	375	ILE	0	-0.015	-0.003	25.189	-0.040	-0.040	0.000	0.000	0.000	0.000
82	B	376	SER	0	-0.002	-0.010	28.354	-0.206	-0.206	0.000	0.000	0.000	0.000
83	B	377	SER	0	-0.005	-0.007	31.972	0.005	0.005	0.000	0.000	0.000	0.000
84	B	378	LEU	0	-0.019	0.010	30.044	-0.008	-0.008	0.000	0.000	0.000	0.000
85	B	379	GLN	0	0.019	0.006	32.783	-0.449	-0.449	0.000	0.000	0.000	0.000
86	B	380	ALA	0	0.054	0.009	32.895	0.250	0.250	0.000	0.000	0.000	0.000
87	B	381	GLU	-1	-0.960	-0.981	32.316	9.253	9.253	0.000	0.000	0.000	0.000
88	B	382	ASP	-1	-0.747	-0.865	28.885	10.181	10.181	0.000	0.000	0.000	0.000
89	B	383	VAL	0	-0.020	0.027	27.818	0.429	0.429	0.000	0.000	0.000	0.000
90	B	384	ALA	0	-0.056	-0.038	24.772	-0.050	-0.050	0.000	0.000	0.000	0.000
91	B	385	VAL	0	-0.010	0.014	19.262	-0.108	-0.108	0.000	0.000	0.000	0.000
92	B	386	TYR	0	-0.015	-0.041	20.124	-0.055	-0.055	0.000	0.000	0.000	0.000
93	B	387	TYR	0	0.012	0.022	14.811	0.395	0.395	0.000	0.000	0.000	0.000
94	B	389	GLN	0	0.042	0.002	11.388	-0.112	-0.112	0.000	0.000	0.000	0.000
95	B	390	GLN	0	0.033	0.023	5.340	-4.321	-4.321	0.000	0.000	0.000	0.000
96	B	391	TYR	0	-0.020	-0.032	9.031	1.628	1.628	0.000	0.000	0.000	0.000
97	B	392	TYR	0	0.007	0.002	7.739	-2.169	-2.169	0.000	0.000	0.000	0.000
98	B	393	SER	0	0.028	0.008	4.348	-2.112	-2.038	-0.001	-0.005	-0.068	0.000
99	B	394	HIS	0	-0.070	-0.009	5.549	1.607	1.607	0.000	0.000	0.000	0.000
100	B	395	PRO	0	0.019	0.009	2.622	-5.683	-1.990	1.912	-2.195	-3.410	0.024
101	B	396	TYR	0	-0.007	-0.006	4.534	-0.802	-0.735	-0.001	-0.010	-0.056	0.000
102	B	397	SER	0	-0.016	-0.019	5.191	0.863	0.863	0.000	0.000	0.000	0.000
103	B	398	PHE	0	-0.002	-0.009	7.337	-2.633	-2.633	0.000	0.000	0.000	0.000
104	B	399	GLY	0	0.018	0.019	9.274	1.629	1.629	0.000	0.000	0.000	0.000
105	B	400	GLN	0	-0.008	-0.020	11.496	1.226	1.226	0.000	0.000	0.000	0.000
106	B	401	GLY	0	-0.019	-0.005	13.413	-0.820	-0.820	0.000	0.000	0.000	0.000
107	B	402	THR	0	-0.029	-0.017	16.597	0.063	0.063	0.000	0.000	0.000	0.000
108	B	403	LYS	1	0.875	0.950	19.862	-11.504	-11.504	0.000	0.000	0.000	0.000
109	B	404	LEU	0	0.008	0.017	23.149	-0.215	-0.215	0.000	0.000	0.000	0.000
110	B	405	GLU	-1	-0.907	-0.980	26.107	10.261	10.261	0.000	0.000	0.000	0.000
111	B	406	ILE	0	0.015	0.007	29.650	-0.029	-0.029	0.000	0.000	0.000	0.000
112	B	407	LYS	1	0.941	0.969	33.155	-8.138	-8.138	0.000	0.000	0.000	0.000

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