FMO DATABASE

FMODB ID: NN1VQ

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	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	140
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1402978.176036
FMO2-HF: Nuclear repulsion	1344121.948197
FMO2-HF: Total energy	-58856.22784
FMO2-MP2: Total energy	-59023.700888

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.
-27.343	-27.236	5.889	-2.033	-3.963	-0.002

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 : -0.985 / q_NPA : -0.985

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	-0.029	-0.025	2.274	7.037	6.808	5.891	-1.980	-3.682	-0.002
4	A	13	VAL	0	-0.007	-0.017	4.578	-1.636	-1.431	-0.001	-0.017	-0.187	0.000
5	A	14	THR	0	-0.015	-0.001	6.636	-3.242	-3.242	0.000	0.000	0.000	0.000
6	A	15	CYS	0	-0.013	0.003	10.401	1.057	1.057	0.000	0.000	0.000	0.000
7	A	16	LEU	0	-0.049	-0.023	12.415	-1.543	-1.543	0.000	0.000	0.000	0.000
8	A	17	GLN	0	0.018	0.002	16.049	-0.406	-0.406	0.000	0.000	0.000	0.000
9	A	18	MET	0	-0.041	-0.024	17.836	-1.058	-1.058	0.000	0.000	0.000	0.000
10	A	19	THR	0	0.010	0.015	21.111	0.117	0.117	0.000	0.000	0.000	0.000
11	A	20	VAL	0	-0.012	-0.005	23.811	-0.464	-0.464	0.000	0.000	0.000	0.000
12	A	21	TYR	0	-0.014	-0.001	26.633	-0.252	-0.252	0.000	0.000	0.000	0.000
13	A	22	HIS	0	-0.002	0.001	30.277	-0.306	-0.306	0.000	0.000	0.000	0.000
14	A	23	PRO	0	0.056	0.035	33.191	0.038	0.038	0.000	0.000	0.000	0.000
15	A	24	GLY	0	0.037	0.000	36.616	-0.079	-0.079	0.000	0.000	0.000	0.000
16	A	25	GLN	0	-0.020	-0.028	30.699	0.202	0.202	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.004	-0.002	32.695	0.145	0.145	0.000	0.000	0.000	0.000
18	A	27	GLN	0	-0.037	0.017	35.218	-0.144	-0.144	0.000	0.000	0.000	0.000
19	A	28	CYS	0	-0.045	-0.023	36.365	-0.167	-0.167	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.093	0.048	34.030	0.144	0.144	0.000	0.000	0.000	0.000
21	A	30	ILE	0	-0.040	-0.018	31.383	0.213	0.213	0.000	0.000	0.000	0.000
22	A	31	PHE	0	0.059	0.003	28.049	0.239	0.239	0.000	0.000	0.000	0.000
23	A	32	GLN	0	-0.033	-0.003	27.782	0.111	0.111	0.000	0.000	0.000	0.000
24	A	33	SER	0	-0.003	-0.015	26.957	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	34	ILE	0	-0.062	-0.009	22.926	0.411	0.411	0.000	0.000	0.000	0.000
26	A	35	SER	0	-0.019	-0.007	18.071	-0.303	-0.303	0.000	0.000	0.000	0.000
27	A	36	PHE	0	0.003	-0.024	19.953	-0.148	-0.148	0.000	0.000	0.000	0.000
28	A	37	ASN	0	-0.026	0.005	15.368	0.068	0.068	0.000	0.000	0.000	0.000
29	A	38	ARG	1	0.898	0.965	10.033	-26.484	-26.484	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.861	-0.923	12.898	20.682	20.682	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.940	0.967	4.338	-59.144	-59.013	-0.001	-0.036	-0.094	0.000
32	A	41	LEU	0	0.006	-0.001	10.340	-0.889	-0.889	0.000	0.000	0.000	0.000
33	A	42	PRO	0	0.078	0.044	11.307	2.031	2.031	0.000	0.000	0.000	0.000
34	A	43	SER	0	-0.033	-0.048	12.292	-2.403	-2.403	0.000	0.000	0.000	0.000
35	A	44	SER	0	0.000	0.000	14.070	-1.134	-1.134	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-0.897	-0.924	16.109	16.633	16.633	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.055	-0.030	17.869	-0.469	-0.469	0.000	0.000	0.000	0.000
38	A	47	VAL	0	0.026	0.019	17.727	-0.564	-0.564	0.000	0.000	0.000	0.000
39	A	48	LYS	1	0.873	0.937	20.547	-14.059	-14.059	0.000	0.000	0.000	0.000
40	A	49	PHE	0	0.076	0.040	20.906	0.057	0.057	0.000	0.000	0.000	0.000
41	A	50	GLY	0	0.037	0.007	25.968	-0.471	-0.471	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.951	1.024	29.250	-9.081	-9.081	0.000	0.000	0.000	0.000
43	A	52	ASN	0	-0.072	-0.063	30.371	0.079	0.079	0.000	0.000	0.000	0.000
44	A	53	SER	0	0.082	0.024	28.139	0.173	0.173	0.000	0.000	0.000	0.000
45	A	54	ASN	0	-0.029	-0.002	27.212	0.453	0.453	0.000	0.000	0.000	0.000
46	A	55	ILE	0	-0.037	-0.020	25.837	0.166	0.166	0.000	0.000	0.000	0.000
47	A	56	CYS	0	-0.107	-0.026	24.607	0.319	0.319	0.000	0.000	0.000	0.000
48	A	57	HIS	0	0.052	0.013	18.523	-0.792	-0.792	0.000	0.000	0.000	0.000
49	A	58	TYR	0	0.014	0.015	17.487	-0.133	-0.133	0.000	0.000	0.000	0.000
50	A	59	THR	0	-0.026	-0.022	23.760	-0.588	-0.588	0.000	0.000	0.000	0.000
51	A	60	PHE	0	0.033	0.010	26.255	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	61	GLN	0	-0.077	-0.032	30.069	-0.592	-0.592	0.000	0.000	0.000	0.000
53	A	62	ASP	-1	-0.757	-0.907	33.069	8.535	8.535	0.000	0.000	0.000	0.000
54	A	63	LYS	1	0.877	0.915	35.576	-8.390	-8.390	0.000	0.000	0.000	0.000
55	A	64	GLN	0	-0.044	-0.004	37.605	-0.130	-0.130	0.000	0.000	0.000	0.000
56	A	65	VAL	0	-0.013	0.014	31.647	0.091	0.091	0.000	0.000	0.000	0.000
57	A	66	SER	0	-0.002	-0.011	34.063	-0.197	-0.197	0.000	0.000	0.000	0.000
58	A	67	ARG	1	0.925	0.959	32.489	-9.576	-9.576	0.000	0.000	0.000	0.000
59	A	68	VAL	0	0.022	-0.001	28.043	0.264	0.264	0.000	0.000	0.000	0.000
60	A	69	GLN	0	0.011	-0.006	29.600	-0.367	-0.367	0.000	0.000	0.000	0.000
61	A	70	PHE	0	0.019	0.001	24.189	-0.402	-0.402	0.000	0.000	0.000	0.000
62	A	71	SER	0	-0.032	-0.017	24.545	0.112	0.112	0.000	0.000	0.000	0.000
63	A	72	LEU	0	0.000	-0.002	19.951	-0.371	-0.371	0.000	0.000	0.000	0.000
64	A	73	GLN	0	-0.037	-0.021	20.244	0.712	0.712	0.000	0.000	0.000	0.000
65	A	74	LEU	0	0.027	0.018	14.126	-0.220	-0.220	0.000	0.000	0.000	0.000
66	A	75	PHE	0	-0.008	-0.001	18.025	-0.295	-0.295	0.000	0.000	0.000	0.000
67	A	76	LYS	1	0.980	0.998	15.064	-16.548	-16.548	0.000	0.000	0.000	0.000
68	A	77	LYS	1	0.935	0.979	18.279	-14.223	-14.223	0.000	0.000	0.000	0.000
69	A	78	PHE	0	-0.028	-0.009	20.790	0.338	0.338	0.000	0.000	0.000	0.000
70	A	79	ASN	0	-0.030	-0.028	22.516	-0.290	-0.290	0.000	0.000	0.000	0.000
71	A	80	SER	0	0.044	0.014	18.561	0.179	0.179	0.000	0.000	0.000	0.000
72	A	81	SER	0	-0.013	-0.014	14.770	-0.405	-0.405	0.000	0.000	0.000	0.000
73	A	82	VAL	0	0.081	0.057	12.316	1.139	1.139	0.000	0.000	0.000	0.000
74	A	83	LEU	0	0.019	0.023	11.532	-1.715	-1.715	0.000	0.000	0.000	0.000
75	A	84	SER	0	-0.068	-0.028	14.643	-0.600	-0.600	0.000	0.000	0.000	0.000
76	A	85	PHE	0	0.064	0.031	14.858	-0.099	-0.099	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.815	-0.896	19.507	11.731	11.731	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.012	0.004	23.066	0.280	0.280	0.000	0.000	0.000	0.000
79	A	88	LYS	1	0.935	0.950	25.268	-11.633	-11.633	0.000	0.000	0.000	0.000
80	A	89	ASN	0	-0.034	-0.013	28.286	0.301	0.301	0.000	0.000	0.000	0.000
81	A	90	MET	0	-0.035	-0.031	28.768	-0.114	-0.114	0.000	0.000	0.000	0.000
82	A	91	SER	0	-0.029	-0.004	31.801	-0.317	-0.317	0.000	0.000	0.000	0.000
83	A	92	LYS	1	0.919	0.956	34.863	-8.310	-8.310	0.000	0.000	0.000	0.000
84	A	93	LYS	1	0.964	0.979	38.491	-7.667	-7.667	0.000	0.000	0.000	0.000
85	A	94	THR	0	0.015	0.013	36.145	-0.199	-0.199	0.000	0.000	0.000	0.000
86	A	95	ASN	0	0.037	0.020	36.449	0.184	0.184	0.000	0.000	0.000	0.000
87	A	96	LEU	0	-0.029	-0.008	28.837	0.008	0.008	0.000	0.000	0.000	0.000
88	A	97	ILE	0	0.019	0.014	33.097	-0.150	-0.150	0.000	0.000	0.000	0.000
89	A	98	VAL	0	-0.026	-0.016	27.942	0.333	0.333	0.000	0.000	0.000	0.000
90	A	99	ASP	-1	-0.830	-0.928	29.358	10.491	10.491	0.000	0.000	0.000	0.000
91	A	100	SER	0	-0.051	-0.030	31.694	-0.156	-0.156	0.000	0.000	0.000	0.000
92	A	101	ARG	1	0.930	0.969	31.563	-9.912	-9.912	0.000	0.000	0.000	0.000
93	A	102	GLU	-1	-0.886	-0.939	34.139	8.308	8.308	0.000	0.000	0.000	0.000
94	A	103	LEU	0	-0.049	-0.033	30.075	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	104	GLY	0	0.115	0.062	34.506	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	105	TYR	0	-0.022	-0.033	35.012	0.326	0.326	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.049	-0.026	32.842	-0.089	-0.089	0.000	0.000	0.000	0.000
98	A	107	ASN	0	-0.031	0.011	33.239	-0.081	-0.081	0.000	0.000	0.000	0.000
99	A	108	LYS	1	0.899	0.936	26.855	-11.328	-11.328	0.000	0.000	0.000	0.000
100	A	109	MET	0	-0.055	-0.019	27.700	-0.605	-0.605	0.000	0.000	0.000	0.000
101	A	110	ASP	-1	-0.834	-0.913	24.210	12.758	12.758	0.000	0.000	0.000	0.000
102	A	111	LEU	0	-0.033	-0.032	21.051	-0.495	-0.495	0.000	0.000	0.000	0.000
103	A	112	PRO	0	-0.032	-0.016	22.178	0.488	0.488	0.000	0.000	0.000	0.000
104	A	113	TYR	0	-0.036	-0.074	16.594	-0.142	-0.142	0.000	0.000	0.000	0.000
105	A	114	ARG	1	0.935	0.972	20.848	-11.396	-11.396	0.000	0.000	0.000	0.000
106	A	115	CYS	0	-0.036	0.001	23.575	-0.438	-0.438	0.000	0.000	0.000	0.000
107	A	116	MET	0	-0.004	0.016	26.166	0.368	0.368	0.000	0.000	0.000	0.000
108	A	117	VAL	0	0.023	0.010	26.259	-0.349	-0.349	0.000	0.000	0.000	0.000
109	A	118	ARG	1	0.961	0.980	28.820	-9.060	-9.060	0.000	0.000	0.000	0.000
110	A	119	PHE	0	0.030	0.011	29.424	-0.104	-0.104	0.000	0.000	0.000	0.000
111	A	120	GLY	0	0.007	0.011	33.818	0.116	0.116	0.000	0.000	0.000	0.000
112	A	121	GLU	-1	-0.911	-0.954	36.156	8.108	8.108	0.000	0.000	0.000	0.000
113	A	122	TYR	0	-0.098	-0.057	30.186	0.180	0.180	0.000	0.000	0.000	0.000
114	A	123	GLN	0	0.002	-0.015	30.587	0.044	0.044	0.000	0.000	0.000	0.000
115	A	124	PHE	0	0.014	-0.012	24.432	0.188	0.188	0.000	0.000	0.000	0.000
116	A	125	LEU	0	-0.011	0.006	24.548	-0.239	-0.239	0.000	0.000	0.000	0.000
117	A	126	MET	0	-0.008	-0.002	21.883	0.557	0.557	0.000	0.000	0.000	0.000
118	A	127	GLU	-1	-0.897	-0.972	19.784	13.207	13.207	0.000	0.000	0.000	0.000
119	A	128	LYS	1	0.824	0.924	15.059	-17.302	-17.302	0.000	0.000	0.000	0.000
120	A	129	GLU	-1	-0.931	-0.951	12.223	20.026	20.026	0.000	0.000	0.000	0.000
121	A	130	ASP	-1	-0.763	-0.860	12.645	19.527	19.527	0.000	0.000	0.000	0.000
122	A	131	GLY	0	-0.011	-0.013	8.587	1.300	1.300	0.000	0.000	0.000	0.000
123	A	132	GLU	-1	-0.894	-0.942	6.353	29.269	29.269	0.000	0.000	0.000	0.000
124	A	133	SER	0	0.004	0.017	5.327	-2.216	-2.216	0.000	0.000	0.000	0.000
125	A	134	LEU	0	-0.017	-0.029	7.279	-3.386	-3.386	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.886	-0.912	7.681	25.164	25.164	0.000	0.000	0.000	0.000
127	A	136	PHE	0	-0.038	-0.021	6.643	-1.342	-1.342	0.000	0.000	0.000	0.000
128	A	137	PHE	0	-0.044	-0.024	9.283	-0.601	-0.601	0.000	0.000	0.000	0.000
129	A	138	GLU	-1	-0.880	-0.953	7.664	37.426	37.426	0.000	0.000	0.000	0.000
130	A	139	THR	0	-0.028	0.000	11.048	-2.336	-2.336	0.000	0.000	0.000	0.000
131	A	140	GLN	0	0.031	-0.003	14.433	1.839	1.839	0.000	0.000	0.000	0.000
132	A	141	PHE	0	0.031	0.026	16.350	-0.965	-0.965	0.000	0.000	0.000	0.000
133	A	142	ILE	0	0.026	0.012	18.966	0.015	0.015	0.000	0.000	0.000	0.000
134	A	143	LEU	0	-0.011	-0.001	22.141	-0.457	-0.457	0.000	0.000	0.000	0.000
135	A	144	SER	0	-0.029	-0.047	25.824	0.039	0.039	0.000	0.000	0.000	0.000
136	A	145	PRO	0	-0.014	-0.013	28.111	-0.349	-0.349	0.000	0.000	0.000	0.000
137	A	146	ARG	1	0.963	0.974	31.086	-9.810	-9.810	0.000	0.000	0.000	0.000
138	A	147	SER	0	0.028	0.059	31.667	0.421	0.421	0.000	0.000	0.000	0.000
139	A	148	LEU	0	0.031	0.006	28.590	0.019	0.019	0.000	0.000	0.000	0.000
140	A	149	LEU	0	-0.042	-0.022	32.093	-0.060	-0.060	0.000	0.000	0.000	0.000

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