FMO DATABASE

FMODB ID: ZV83N

Calculation Name: 4GEI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GEI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H3M7

Base Structure: X-ray

Registration Date: 2023-09-23

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	144
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1259750.772667
FMO2-HF: Nuclear repulsion	1202750.596815
FMO2-HF: Total energy	-57000.175851
FMO2-MP2: Total energy	-57167.208494

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:6:LYS)

Summations of interaction energy for fragment #1(A:6:LYS)

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.
-55.801	-50.687	5.03	-3.739	-6.408	-0.027

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.945 / q_NPA : 0.954

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	8	LYS	1	0.948	0.985	3.816	19.413	20.774	-0.013	-0.716	-0.633	0.002
4	A	9	SER	0	0.009	-0.005	6.471	-2.393	-2.393	0.000	0.000	0.000	0.000
5	A	10	PHE	0	0.007	0.000	4.948	2.848	2.848	0.000	0.000	0.000	0.000
6	A	11	GLU	-1	-0.913	-0.951	6.285	-44.477	-44.477	0.000	0.000	0.000	0.000
7	A	12	VAL	0	0.040	0.039	8.982	2.798	2.798	0.000	0.000	0.000	0.000
8	A	13	VAL	0	-0.025	-0.014	11.889	-0.184	-0.184	0.000	0.000	0.000	0.000
9	A	14	PHE	0	0.034	0.011	14.755	0.589	0.589	0.000	0.000	0.000	0.000
10	A	15	ASN	0	-0.015	-0.027	18.056	-0.543	-0.543	0.000	0.000	0.000	0.000
11	A	16	ASP	-1	-0.888	-0.937	21.324	-12.299	-12.299	0.000	0.000	0.000	0.000
12	A	17	PRO	0	-0.069	-0.052	18.212	-0.124	-0.124	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.942	-0.958	19.664	-13.986	-13.986	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.890	0.966	22.291	12.611	12.611	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.011	0.004	22.978	-0.475	-0.475	0.000	0.000	0.000	0.000
16	A	21	TYR	0	-0.054	-0.033	20.824	0.440	0.440	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.052	0.010	25.978	-0.079	-0.079	0.000	0.000	0.000	0.000
18	A	23	SER	0	-0.008	-0.020	28.578	-0.251	-0.251	0.000	0.000	0.000	0.000
19	A	24	GLY	0	-0.029	-0.014	29.750	0.286	0.286	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.892	-0.929	27.994	-10.652	-10.652	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.955	0.983	25.321	11.808	11.808	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.008	0.005	20.172	-0.083	-0.083	0.000	0.000	0.000	0.000
23	A	28	ALA	0	-0.015	-0.028	21.547	-0.124	-0.124	0.000	0.000	0.000	0.000
24	A	29	GLY	0	0.010	-0.001	18.276	-0.148	-0.148	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.889	0.961	16.765	17.133	17.133	0.000	0.000	0.000	0.000
26	A	31	VAL	0	0.005	0.002	10.836	-1.191	-1.191	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.033	-0.010	12.116	1.305	1.305	0.000	0.000	0.000	0.000
28	A	33	VAL	0	0.001	-0.010	8.644	-3.224	-3.224	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.929	-0.967	9.576	-20.929	-20.929	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.019	-0.021	7.796	-3.387	-3.387	0.000	0.000	0.000	0.000
31	A	36	SER	0	0.006	-0.021	8.135	0.392	0.392	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.893	-0.929	9.202	-17.585	-17.585	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.010	-0.008	10.710	-0.770	-0.770	0.000	0.000	0.000	0.000
34	A	39	THR	0	-0.059	-0.029	7.744	-0.795	-0.795	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.942	0.983	11.049	15.281	15.281	0.000	0.000	0.000	0.000
36	A	41	VAL	0	-0.021	-0.031	9.659	-1.196	-1.196	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.945	0.965	11.765	18.416	18.416	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.027	0.012	12.416	1.040	1.040	0.000	0.000	0.000	0.000
39	A	44	VAL	0	0.002	0.011	11.124	-2.039	-2.039	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.840	0.901	12.256	22.652	22.652	0.000	0.000	0.000	0.000
41	A	46	ILE	0	-0.003	0.007	12.574	-2.204	-2.204	0.000	0.000	0.000	0.000
42	A	47	LEU	0	0.002	0.010	14.191	0.918	0.918	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.014	0.000	14.936	-1.327	-1.327	0.000	0.000	0.000	0.000
44	A	49	SER	0	0.026	0.003	16.896	1.042	1.042	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.031	0.009	18.644	-0.466	-0.466	0.000	0.000	0.000	0.000
46	A	51	VAL	0	-0.068	-0.026	20.876	0.701	0.701	0.000	0.000	0.000	0.000
47	A	52	ALA	0	0.033	0.031	22.689	-0.248	-0.248	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.907	0.948	22.682	13.449	13.449	0.000	0.000	0.000	0.000
49	A	54	VAL	0	0.003	0.005	27.324	-0.060	-0.060	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.023	0.011	30.512	0.121	0.121	0.000	0.000	0.000	0.000
51	A	56	TRP	0	-0.052	-0.058	32.997	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	57	MET	0	-0.015	0.012	36.511	-0.075	-0.075	0.000	0.000	0.000	0.000
53	A	58	GLN	0	0.042	0.036	39.954	-0.082	-0.082	0.000	0.000	0.000	0.000
54	A	59	GLY	0	0.036	0.020	43.132	0.110	0.110	0.000	0.000	0.000	0.000
55	A	60	SER	0	-0.016	-0.021	44.145	-0.141	-0.141	0.000	0.000	0.000	0.000
56	A	61	GLN	0	-0.010	0.002	41.397	-0.226	-0.226	0.000	0.000	0.000	0.000
57	A	62	GLN	0	0.021	-0.006	35.798	-0.205	-0.205	0.000	0.000	0.000	0.000
58	A	63	CYS	0	-0.020	0.010	37.337	0.112	0.112	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.049	0.004	31.990	-0.198	-0.198	0.000	0.000	0.000	0.000
60	A	65	GLN	0	-0.021	-0.007	31.949	0.407	0.407	0.000	0.000	0.000	0.000
61	A	66	THR	0	-0.025	-0.023	25.944	-0.418	-0.418	0.000	0.000	0.000	0.000
62	A	67	SER	0	-0.012	0.004	27.484	0.299	0.299	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.883	-0.942	21.987	-14.131	-14.131	0.000	0.000	0.000	0.000
64	A	69	TYR	0	-0.017	-0.016	25.033	0.531	0.531	0.000	0.000	0.000	0.000
65	A	70	LEU	0	0.004	0.013	20.710	0.292	0.292	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.930	0.969	18.697	14.664	14.664	0.000	0.000	0.000	0.000
67	A	72	TYR	0	-0.045	-0.011	19.682	0.798	0.798	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.932	-0.984	18.451	-16.340	-16.340	0.000	0.000	0.000	0.000
69	A	74	ASP	-1	-0.823	-0.910	18.005	-13.781	-13.781	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.089	-0.060	17.186	-1.569	-1.569	0.000	0.000	0.000	0.000
71	A	76	LEU	0	-0.013	0.009	14.944	0.541	0.541	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.001	-0.009	17.909	-0.297	-0.297	0.000	0.000	0.000	0.000
73	A	78	LEU	0	-0.047	-0.029	16.054	-0.297	-0.297	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.863	-0.939	19.701	-12.554	-12.554	0.000	0.000	0.000	0.000
75	A	80	ASP	-1	-0.941	-0.947	21.931	-12.332	-12.332	0.000	0.000	0.000	0.000
76	A	81	GLN	0	-0.091	-0.066	17.332	0.488	0.488	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.068	0.047	21.444	-0.215	-0.215	0.000	0.000	0.000	0.000
78	A	83	THR	0	-0.046	-0.041	21.458	-0.588	-0.588	0.000	0.000	0.000	0.000
79	A	84	GLY	0	0.068	0.027	23.288	0.515	0.515	0.000	0.000	0.000	0.000
80	A	85	GLU	-1	-0.934	-0.968	23.018	-11.820	-11.820	0.000	0.000	0.000	0.000
81	A	86	ASN	0	-0.070	-0.044	18.837	-0.573	-0.573	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.943	-0.933	20.534	-11.514	-11.514	0.000	0.000	0.000	0.000
83	A	88	MET	0	-0.074	-0.043	15.425	-0.927	-0.927	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.057	0.046	14.663	0.367	0.367	0.000	0.000	0.000	0.000
85	A	90	ILE	0	-0.040	-0.025	14.626	-0.807	-0.807	0.000	0.000	0.000	0.000
86	A	91	MET	0	-0.014	0.003	11.297	-0.249	-0.249	0.000	0.000	0.000	0.000
87	A	92	ARG	1	0.976	0.967	13.291	14.118	14.118	0.000	0.000	0.000	0.000
88	A	93	PRO	0	0.045	0.012	12.599	-0.395	-0.395	0.000	0.000	0.000	0.000
89	A	94	GLY	0	-0.008	0.001	14.289	0.957	0.957	0.000	0.000	0.000	0.000
90	A	95	ASN	0	-0.048	-0.008	15.415	1.361	1.361	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.965	0.985	14.524	17.973	17.973	0.000	0.000	0.000	0.000
92	A	97	TYR	0	-0.001	0.009	13.146	1.202	1.202	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.873	-0.949	14.706	-17.959	-17.959	0.000	0.000	0.000	0.000
94	A	99	TYR	0	0.032	0.012	13.331	0.499	0.499	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.910	0.952	16.975	12.357	12.357	0.000	0.000	0.000	0.000
96	A	101	PHE	0	0.029	0.008	15.605	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	102	GLY	0	-0.022	-0.034	19.704	0.231	0.231	0.000	0.000	0.000	0.000
98	A	103	PHE	0	-0.039	-0.002	18.900	0.056	0.056	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.907	-0.955	23.968	-10.633	-10.633	0.000	0.000	0.000	0.000
100	A	105	LEU	0	-0.043	-0.014	23.079	-0.338	-0.338	0.000	0.000	0.000	0.000
101	A	106	PRO	0	0.009	0.016	26.350	0.413	0.413	0.000	0.000	0.000	0.000
102	A	107	GLN	0	0.052	0.007	29.322	0.049	0.049	0.000	0.000	0.000	0.000
103	A	108	GLY	0	0.003	0.010	32.211	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	109	PRO	0	-0.030	-0.010	31.709	-0.173	-0.173	0.000	0.000	0.000	0.000
105	A	110	LEU	0	0.061	0.035	26.285	-0.216	-0.216	0.000	0.000	0.000	0.000
106	A	111	GLY	0	0.010	-0.016	26.598	-0.511	-0.511	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.063	-0.019	26.814	0.133	0.133	0.000	0.000	0.000	0.000
108	A	113	SER	0	-0.017	-0.019	29.307	0.221	0.221	0.000	0.000	0.000	0.000
109	A	114	PHE	0	-0.070	-0.037	28.858	0.366	0.366	0.000	0.000	0.000	0.000
110	A	115	LYS	1	0.981	0.994	32.589	8.463	8.463	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.031	0.001	34.916	0.122	0.122	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.895	0.956	34.168	8.649	8.649	0.000	0.000	0.000	0.000
113	A	118	TYR	0	-0.003	-0.002	24.656	-0.233	-0.233	0.000	0.000	0.000	0.000
114	A	119	GLY	0	0.046	0.018	28.883	0.277	0.277	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.042	-0.012	22.746	-0.354	-0.354	0.000	0.000	0.000	0.000
116	A	121	VAL	0	0.037	0.011	23.165	0.431	0.431	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.892	-0.942	17.200	-18.381	-18.381	0.000	0.000	0.000	0.000
118	A	123	TYR	0	0.030	0.010	18.936	0.175	0.175	0.000	0.000	0.000	0.000
119	A	124	TRP	0	-0.020	-0.026	13.505	-1.688	-1.688	0.000	0.000	0.000	0.000
120	A	125	VAL	0	0.002	0.004	13.178	0.838	0.838	0.000	0.000	0.000	0.000
121	A	126	LYS	1	0.855	0.942	9.694	24.033	24.033	0.000	0.000	0.000	0.000
122	A	127	ALA	0	0.019	0.018	9.396	2.278	2.278	0.000	0.000	0.000	0.000
123	A	128	PHE	0	-0.025	-0.026	8.278	-4.276	-4.276	0.000	0.000	0.000	0.000
124	A	129	LEU	0	0.019	0.015	5.183	2.404	2.404	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.758	-0.846	7.741	-24.298	-24.298	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.991	0.985	3.486	25.825	26.288	0.012	-0.193	-0.282	0.001
127	A	132	PRO	0	-0.002	-0.006	9.542	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.035	-0.031	10.348	-0.332	-0.332	0.000	0.000	0.000	0.000
129	A	134	GLN	0	-0.032	-0.001	5.164	-1.461	-1.313	-0.001	-0.003	-0.145	0.000
130	A	135	PRO	0	0.005	0.014	5.937	0.926	0.926	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.015	-0.016	6.594	-0.888	-0.888	0.000	0.000	0.000	0.000
132	A	137	GLN	0	-0.002	0.008	2.237	-4.104	-1.321	5.033	-2.709	-5.108	-0.029
133	A	138	GLU	-1	-0.866	-0.952	4.174	-30.615	-30.520	-0.001	-0.019	-0.075	0.000
134	A	139	THR	0	-0.079	-0.024	3.986	-13.948	-13.684	0.000	-0.099	-0.165	-0.001
135	A	140	LYS	1	0.987	0.993	5.981	30.004	30.004	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.840	0.919	8.820	23.557	23.557	0.000	0.000	0.000	0.000
137	A	142	ASN	0	0.024	0.002	11.670	0.253	0.253	0.000	0.000	0.000	0.000
138	A	143	PHE	0	-0.029	-0.016	14.917	-0.167	-0.167	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.875	-0.927	18.318	-15.023	-15.023	0.000	0.000	0.000	0.000
140	A	145	VAL	0	0.000	-0.007	21.757	0.204	0.204	0.000	0.000	0.000	0.000
141	A	146	VAL	0	0.001	-0.010	24.813	0.129	0.129	0.000	0.000	0.000	0.000
142	A	147	ASP	-1	-0.779	-0.874	28.556	-10.174	-10.174	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.055	-0.016	31.235	0.207	0.207	0.000	0.000	0.000	0.000
144	A	149	VAL	0	-0.006	-0.007	33.855	0.073	0.073	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)