FMO DATABASE

FMODB ID: JQ369

Calculation Name: 4ZGI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZGI

Chain ID: A

ChEMBL ID:

UniProt ID: Q96CG3

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	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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1403536.642309
FMO2-HF: Nuclear repulsion	1344679.275845
FMO2-HF: Total energy	-58857.366464
FMO2-MP2: Total energy	-59024.84727

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:10:GLU)

Summations of interaction energy for fragment #1(A:10:GLU)

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.
-34.437	-29.998	1.755	-2.729	-3.463	-0.004

Interaction energy analysis for fragmet #1(A:10:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.949 / q_NPA : -0.970

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	12	THR	0	-0.033	-0.056	2.447	3.260	7.115	1.756	-2.560	-3.050	-0.005
4	A	13	VAL	0	-0.008	-0.015	4.416	-1.501	-1.246	-0.001	-0.024	-0.230	0.000
5	A	14	THR	0	-0.009	0.004	7.074	-3.805	-3.805	0.000	0.000	0.000	0.000
6	A	15	CYS	0	-0.033	-0.010	10.677	0.854	0.854	0.000	0.000	0.000	0.000
7	A	16	LEU	0	-0.054	-0.019	12.406	-1.535	-1.535	0.000	0.000	0.000	0.000
8	A	17	GLN	0	0.000	-0.009	16.026	-0.645	-0.645	0.000	0.000	0.000	0.000
9	A	18	MET	0	-0.031	-0.018	17.929	-1.049	-1.049	0.000	0.000	0.000	0.000
10	A	19	THR	0	0.006	0.010	21.186	0.024	0.024	0.000	0.000	0.000	0.000
11	A	20	VAL	0	-0.021	-0.011	23.951	-0.435	-0.435	0.000	0.000	0.000	0.000
12	A	21	TYR	0	-0.007	0.003	26.748	-0.261	-0.261	0.000	0.000	0.000	0.000
13	A	22	HIS	0	-0.015	-0.010	30.408	-0.285	-0.285	0.000	0.000	0.000	0.000
14	A	23	PRO	0	0.065	0.035	33.303	0.027	0.027	0.000	0.000	0.000	0.000
15	A	24	GLY	0	0.019	0.001	36.755	-0.090	-0.090	0.000	0.000	0.000	0.000
16	A	25	GLN	0	-0.013	-0.026	30.288	0.269	0.269	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.017	-0.008	32.640	0.136	0.136	0.000	0.000	0.000	0.000
18	A	27	GLN	0	-0.034	0.006	35.431	-0.155	-0.155	0.000	0.000	0.000	0.000
19	A	28	CYS	0	-0.048	-0.020	36.624	-0.175	-0.175	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.089	0.045	34.171	0.136	0.136	0.000	0.000	0.000	0.000
21	A	30	ILE	0	-0.047	-0.021	31.603	0.214	0.214	0.000	0.000	0.000	0.000
22	A	31	PHE	0	0.037	-0.008	28.130	0.262	0.262	0.000	0.000	0.000	0.000
23	A	32	GLN	0	-0.017	0.003	27.918	0.170	0.170	0.000	0.000	0.000	0.000
24	A	33	SER	0	-0.008	-0.009	27.095	-0.101	-0.101	0.000	0.000	0.000	0.000
25	A	34	ILE	0	-0.061	-0.009	23.071	0.420	0.420	0.000	0.000	0.000	0.000
26	A	35	SER	0	-0.004	-0.013	18.282	-0.353	-0.353	0.000	0.000	0.000	0.000
27	A	36	PHE	0	0.003	-0.027	20.139	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	37	ASN	0	-0.045	-0.002	15.656	0.212	0.212	0.000	0.000	0.000	0.000
29	A	38	ARG	1	0.851	0.918	9.863	-26.751	-26.751	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.854	-0.905	13.062	19.873	19.873	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.866	0.927	3.861	-61.831	-61.502	0.000	-0.145	-0.183	0.001
32	A	41	LEU	0	0.001	-0.004	10.263	-1.065	-1.065	0.000	0.000	0.000	0.000
33	A	42	PRO	0	0.071	0.044	10.986	1.936	1.936	0.000	0.000	0.000	0.000
34	A	43	SER	0	-0.023	-0.041	12.043	-2.559	-2.559	0.000	0.000	0.000	0.000
35	A	44	SER	0	0.027	0.011	13.744	-1.090	-1.090	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-0.922	-0.955	15.815	15.598	15.598	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.043	-0.020	17.500	-0.371	-0.371	0.000	0.000	0.000	0.000
38	A	47	VAL	0	0.035	0.029	17.578	-0.629	-0.629	0.000	0.000	0.000	0.000
39	A	48	LYS	1	0.831	0.908	20.316	-14.827	-14.827	0.000	0.000	0.000	0.000
40	A	49	PHE	0	0.060	0.032	20.581	0.049	0.049	0.000	0.000	0.000	0.000
41	A	50	GLY	0	0.029	0.011	25.840	-0.455	-0.455	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.880	0.966	29.170	-9.160	-9.160	0.000	0.000	0.000	0.000
43	A	52	ASN	0	-0.045	-0.039	30.360	-0.116	-0.116	0.000	0.000	0.000	0.000
44	A	53	SER	0	0.091	0.033	27.884	0.250	0.250	0.000	0.000	0.000	0.000
45	A	54	ASN	0	-0.063	-0.024	27.106	0.346	0.346	0.000	0.000	0.000	0.000
46	A	55	ILE	0	-0.031	-0.020	25.612	0.149	0.149	0.000	0.000	0.000	0.000
47	A	56	CYS	0	-0.109	-0.034	24.405	0.340	0.340	0.000	0.000	0.000	0.000
48	A	57	HIS	0	0.042	0.033	18.561	-0.821	-0.821	0.000	0.000	0.000	0.000
49	A	58	TYR	0	0.020	0.016	18.081	0.132	0.132	0.000	0.000	0.000	0.000
50	A	59	THR	0	-0.006	-0.007	23.713	-0.554	-0.554	0.000	0.000	0.000	0.000
51	A	60	PHE	0	0.041	0.007	25.985	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	61	GLN	0	-0.021	-0.006	30.068	-0.618	-0.618	0.000	0.000	0.000	0.000
53	A	62	ASP	-1	-0.734	-0.868	33.088	8.551	8.551	0.000	0.000	0.000	0.000
54	A	63	LYS	1	0.907	0.949	35.575	-8.257	-8.257	0.000	0.000	0.000	0.000
55	A	64	GLN	0	-0.050	-0.012	37.497	-0.147	-0.147	0.000	0.000	0.000	0.000
56	A	65	VAL	0	-0.040	-0.002	31.563	0.107	0.107	0.000	0.000	0.000	0.000
57	A	66	SER	0	-0.021	-0.016	33.979	-0.233	-0.233	0.000	0.000	0.000	0.000
58	A	67	ARG	1	0.928	0.959	31.846	-9.590	-9.590	0.000	0.000	0.000	0.000
59	A	68	VAL	0	0.025	-0.008	27.784	0.250	0.250	0.000	0.000	0.000	0.000
60	A	69	GLN	0	0.009	-0.005	29.569	-0.365	-0.365	0.000	0.000	0.000	0.000
61	A	70	PHE	0	0.019	0.006	23.880	-0.397	-0.397	0.000	0.000	0.000	0.000
62	A	71	SER	0	-0.028	-0.015	24.268	0.088	0.088	0.000	0.000	0.000	0.000
63	A	72	LEU	0	0.002	-0.002	19.751	-0.368	-0.368	0.000	0.000	0.000	0.000
64	A	73	GLN	0	-0.037	-0.023	19.903	0.563	0.563	0.000	0.000	0.000	0.000
65	A	74	LEU	0	0.028	0.020	14.133	-0.222	-0.222	0.000	0.000	0.000	0.000
66	A	75	PHE	0	-0.011	-0.002	18.014	-0.334	-0.334	0.000	0.000	0.000	0.000
67	A	76	LYS	1	0.974	0.994	15.161	-17.037	-17.037	0.000	0.000	0.000	0.000
68	A	77	LYS	1	0.857	0.945	18.347	-15.053	-15.053	0.000	0.000	0.000	0.000
69	A	78	PHE	0	-0.027	-0.015	20.975	0.394	0.394	0.000	0.000	0.000	0.000
70	A	79	ASN	0	-0.021	-0.023	22.792	-0.274	-0.274	0.000	0.000	0.000	0.000
71	A	80	SER	0	0.040	0.019	18.680	0.240	0.240	0.000	0.000	0.000	0.000
72	A	81	SER	0	-0.005	-0.014	14.725	-0.461	-0.461	0.000	0.000	0.000	0.000
73	A	82	VAL	0	0.066	0.048	12.908	1.263	1.263	0.000	0.000	0.000	0.000
74	A	83	LEU	0	0.001	0.019	11.403	-1.880	-1.880	0.000	0.000	0.000	0.000
75	A	84	SER	0	-0.046	-0.017	14.977	-0.702	-0.702	0.000	0.000	0.000	0.000
76	A	85	PHE	0	0.062	0.026	14.648	-0.094	-0.094	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.776	-0.851	19.778	11.708	11.708	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.011	0.002	23.042	0.271	0.271	0.000	0.000	0.000	0.000
79	A	88	LYS	1	0.942	0.953	25.189	-11.915	-11.915	0.000	0.000	0.000	0.000
80	A	89	ASN	0	-0.004	0.006	28.065	0.315	0.315	0.000	0.000	0.000	0.000
81	A	90	MET	0	-0.045	-0.032	28.528	-0.108	-0.108	0.000	0.000	0.000	0.000
82	A	91	SER	0	0.012	0.022	31.558	-0.342	-0.342	0.000	0.000	0.000	0.000
83	A	92	LYS	1	0.921	0.955	34.652	-8.359	-8.359	0.000	0.000	0.000	0.000
84	A	93	LYS	1	0.970	0.979	38.264	-7.761	-7.761	0.000	0.000	0.000	0.000
85	A	94	THR	0	0.015	0.017	35.879	-0.091	-0.091	0.000	0.000	0.000	0.000
86	A	95	ASN	0	0.013	-0.003	36.276	0.287	0.287	0.000	0.000	0.000	0.000
87	A	96	LEU	0	-0.050	-0.014	28.744	0.013	0.013	0.000	0.000	0.000	0.000
88	A	97	ILE	0	0.012	0.007	32.994	-0.152	-0.152	0.000	0.000	0.000	0.000
89	A	98	VAL	0	-0.017	-0.010	27.982	0.325	0.325	0.000	0.000	0.000	0.000
90	A	99	ASP	-1	-0.791	-0.906	29.144	10.780	10.780	0.000	0.000	0.000	0.000
91	A	100	SER	0	-0.036	-0.017	31.902	-0.160	-0.160	0.000	0.000	0.000	0.000
92	A	101	ARG	1	0.923	0.966	32.480	-10.019	-10.019	0.000	0.000	0.000	0.000
93	A	102	GLU	-1	-0.844	-0.912	34.251	8.357	8.357	0.000	0.000	0.000	0.000
94	A	103	LEU	0	-0.043	-0.032	30.109	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	104	GLY	0	0.087	0.048	34.473	-0.076	-0.076	0.000	0.000	0.000	0.000
96	A	105	TYR	0	-0.013	-0.031	34.815	0.297	0.297	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.051	-0.029	32.359	-0.098	-0.098	0.000	0.000	0.000	0.000
98	A	107	ASN	0	-0.029	0.012	33.139	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	108	LYS	1	0.827	0.880	26.938	-11.542	-11.542	0.000	0.000	0.000	0.000
100	A	109	MET	0	-0.034	-0.011	27.839	-0.616	-0.616	0.000	0.000	0.000	0.000
101	A	110	ASP	-1	-0.779	-0.895	23.540	13.860	13.860	0.000	0.000	0.000	0.000
102	A	111	LEU	0	-0.032	-0.018	20.800	-0.534	-0.534	0.000	0.000	0.000	0.000
103	A	112	PRO	0	-0.022	-0.014	22.597	0.521	0.521	0.000	0.000	0.000	0.000
104	A	113	TYR	0	-0.024	-0.046	17.054	-0.123	-0.123	0.000	0.000	0.000	0.000
105	A	114	ARG	1	0.817	0.898	20.885	-11.724	-11.724	0.000	0.000	0.000	0.000
106	A	115	CYS	0	-0.041	-0.001	23.583	-0.368	-0.368	0.000	0.000	0.000	0.000
107	A	116	MET	0	-0.028	-0.005	26.226	0.371	0.371	0.000	0.000	0.000	0.000
108	A	117	VAL	0	0.008	0.000	26.022	-0.349	-0.349	0.000	0.000	0.000	0.000
109	A	118	ARG	1	0.974	0.992	28.764	-9.104	-9.104	0.000	0.000	0.000	0.000
110	A	119	PHE	0	0.034	0.008	29.135	-0.092	-0.092	0.000	0.000	0.000	0.000
111	A	120	GLY	0	-0.001	0.007	33.783	0.114	0.114	0.000	0.000	0.000	0.000
112	A	121	GLU	-1	-0.907	-0.950	36.165	8.158	8.158	0.000	0.000	0.000	0.000
113	A	122	TYR	0	-0.117	-0.095	30.503	0.183	0.183	0.000	0.000	0.000	0.000
114	A	123	GLN	0	-0.002	-0.004	30.632	0.105	0.105	0.000	0.000	0.000	0.000
115	A	124	PHE	0	0.023	-0.012	24.655	0.183	0.183	0.000	0.000	0.000	0.000
116	A	125	LEU	0	-0.014	0.007	24.363	-0.197	-0.197	0.000	0.000	0.000	0.000
117	A	126	MET	0	-0.008	-0.004	21.663	0.504	0.504	0.000	0.000	0.000	0.000
118	A	127	GLU	-1	-0.799	-0.904	19.879	12.979	12.979	0.000	0.000	0.000	0.000
119	A	128	LYS	1	0.784	0.892	15.432	-17.997	-17.997	0.000	0.000	0.000	0.000
120	A	129	GLU	-1	-0.867	-0.916	12.083	20.864	20.864	0.000	0.000	0.000	0.000
121	A	130	ASP	-1	-0.727	-0.856	12.753	20.162	20.162	0.000	0.000	0.000	0.000
122	A	131	GLY	0	0.017	0.004	8.922	1.116	1.116	0.000	0.000	0.000	0.000
123	A	132	GLU	-1	-0.884	-0.912	6.544	31.361	31.361	0.000	0.000	0.000	0.000
124	A	133	SER	0	-0.034	-0.014	5.518	-2.360	-2.360	0.000	0.000	0.000	0.000
125	A	134	LEU	0	-0.043	-0.037	7.450	-4.371	-4.371	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.895	-0.922	7.275	26.339	26.339	0.000	0.000	0.000	0.000
127	A	136	PHE	0	-0.022	-0.018	6.780	-2.275	-2.275	0.000	0.000	0.000	0.000
128	A	137	PHE	0	-0.036	-0.025	9.019	-0.411	-0.411	0.000	0.000	0.000	0.000
129	A	138	GLU	-1	-0.802	-0.894	6.923	39.702	39.702	0.000	0.000	0.000	0.000
130	A	139	THR	0	0.004	0.007	10.992	-1.958	-1.958	0.000	0.000	0.000	0.000
131	A	140	GLN	0	-0.018	-0.020	14.505	1.547	1.547	0.000	0.000	0.000	0.000
132	A	141	PHE	0	0.028	0.018	16.472	-0.904	-0.904	0.000	0.000	0.000	0.000
133	A	142	ILE	0	0.017	0.010	19.165	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	143	LEU	0	0.005	0.006	22.353	-0.434	-0.434	0.000	0.000	0.000	0.000
135	A	144	SER	0	0.021	-0.003	26.042	0.080	0.080	0.000	0.000	0.000	0.000
136	A	145	PRO	0	-0.019	-0.010	28.337	-0.346	-0.346	0.000	0.000	0.000	0.000
137	A	146	ARG	1	0.950	0.968	31.354	-9.732	-9.732	0.000	0.000	0.000	0.000
138	A	147	SER	0	0.030	0.034	31.868	0.401	0.401	0.000	0.000	0.000	0.000
139	A	148	LEU	0	0.025	0.015	28.688	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	149	LEU	0	-0.044	-0.027	32.236	-0.072	-0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLU)