FMO DATABASE

FMODB ID: QV6QY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1263599.01055
FMO2-HF: Nuclear repulsion	1206597.467571
FMO2-HF: Total energy	-57001.54298
FMO2-MP2: Total energy	-57168.546403

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.
-89.595	-83.837	14.188	-8.951	-10.992	-0.1

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 : 0.878 / q_NPA : 0.921

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	0.882	0.927	3.215	18.039	19.955	0.063	-1.022	-0.957	-0.003
4	A	9	SER	0	-0.024	-0.016	5.953	-1.125	-1.125	0.000	0.000	0.000	0.000
5	A	10	PHE	0	-0.009	-0.021	4.571	1.590	1.776	-0.001	-0.005	-0.179	0.000
6	A	11	GLU	-1	-0.790	-0.866	5.299	-47.553	-47.553	0.000	0.000	0.000	0.000
7	A	12	VAL	0	0.018	0.028	7.942	3.380	3.380	0.000	0.000	0.000	0.000
8	A	13	VAL	0	-0.032	-0.019	10.662	-0.172	-0.172	0.000	0.000	0.000	0.000
9	A	14	PHE	0	0.047	0.017	13.866	0.650	0.650	0.000	0.000	0.000	0.000
10	A	15	ASN	0	-0.020	-0.026	17.061	-0.601	-0.601	0.000	0.000	0.000	0.000
11	A	16	ASP	-1	-0.879	-0.924	20.213	-12.890	-12.890	0.000	0.000	0.000	0.000
12	A	17	PRO	0	-0.069	-0.049	17.503	-0.087	-0.087	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.926	-0.954	18.994	-14.506	-14.506	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.760	0.884	21.739	12.888	12.888	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.004	0.011	22.289	-0.556	-0.556	0.000	0.000	0.000	0.000
16	A	21	TYR	0	-0.049	-0.039	20.520	0.426	0.426	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.052	0.007	24.638	-0.080	-0.080	0.000	0.000	0.000	0.000
18	A	23	SER	0	-0.019	-0.035	27.419	-0.257	-0.257	0.000	0.000	0.000	0.000
19	A	24	GLY	0	-0.025	-0.001	28.460	0.364	0.364	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.812	-0.887	26.615	-11.562	-11.562	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.817	0.899	23.566	12.529	12.529	0.000	0.000	0.000	0.000
22	A	27	VAL	0	0.008	0.020	18.826	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	28	ALA	0	0.009	-0.015	20.210	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	29	GLY	0	0.016	0.003	17.078	-0.209	-0.209	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.843	0.926	15.583	17.915	17.915	0.000	0.000	0.000	0.000
26	A	31	VAL	0	0.004	0.007	9.591	-1.299	-1.299	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.021	-0.003	11.285	1.210	1.210	0.000	0.000	0.000	0.000
28	A	33	VAL	0	-0.013	-0.008	8.748	-3.818	-3.818	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.764	-0.874	8.913	-21.627	-21.627	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.010	-0.003	7.903	-3.366	-3.366	0.000	0.000	0.000	0.000
31	A	36	SER	0	0.005	-0.016	8.074	0.511	0.511	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.876	-0.936	9.494	-16.439	-16.439	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.040	-0.008	10.873	-0.954	-0.954	0.000	0.000	0.000	0.000
34	A	39	THR	0	-0.058	-0.024	7.901	-0.822	-0.822	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.939	0.978	11.069	16.223	16.223	0.000	0.000	0.000	0.000
36	A	41	VAL	0	-0.012	-0.022	9.286	-1.383	-1.383	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.942	0.971	11.673	20.410	20.410	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.042	0.019	12.495	1.124	1.124	0.000	0.000	0.000	0.000
39	A	44	VAL	0	-0.005	0.004	10.703	-2.366	-2.366	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.858	0.908	11.377	25.031	25.031	0.000	0.000	0.000	0.000
41	A	46	ILE	0	-0.010	0.001	11.309	-2.828	-2.828	0.000	0.000	0.000	0.000
42	A	47	LEU	0	-0.009	-0.006	12.424	0.928	0.928	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.006	0.022	13.322	-1.371	-1.371	0.000	0.000	0.000	0.000
44	A	49	SER	0	-0.008	-0.016	15.562	1.284	1.284	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.075	0.017	17.228	-0.431	-0.431	0.000	0.000	0.000	0.000
46	A	51	VAL	0	-0.063	-0.015	19.289	0.817	0.817	0.000	0.000	0.000	0.000
47	A	52	ALA	0	0.033	0.032	21.494	-0.189	-0.189	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.897	0.937	22.495	13.543	13.543	0.000	0.000	0.000	0.000
49	A	54	VAL	0	0.012	0.013	26.628	0.006	0.006	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.035	-0.007	30.038	0.094	0.094	0.000	0.000	0.000	0.000
51	A	56	TRP	0	-0.010	-0.025	32.654	-0.097	-0.097	0.000	0.000	0.000	0.000
52	A	57	MET	0	-0.037	-0.001	36.294	-0.120	-0.120	0.000	0.000	0.000	0.000
53	A	58	GLN	0	0.016	0.015	39.890	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	59	GLY	0	0.043	0.022	42.993	0.148	0.148	0.000	0.000	0.000	0.000
55	A	60	SER	0	-0.002	-0.016	43.744	-0.157	-0.157	0.000	0.000	0.000	0.000
56	A	61	GLN	0	0.038	0.028	41.278	-0.182	-0.182	0.000	0.000	0.000	0.000
57	A	62	GLN	0	0.022	-0.003	35.401	-0.255	-0.255	0.000	0.000	0.000	0.000
58	A	63	CYS	0	-0.053	-0.011	36.902	0.135	0.135	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.032	0.000	31.402	-0.149	-0.149	0.000	0.000	0.000	0.000
60	A	65	GLN	0	0.005	0.011	31.010	0.233	0.233	0.000	0.000	0.000	0.000
61	A	66	THR	0	-0.057	-0.052	24.749	-0.484	-0.484	0.000	0.000	0.000	0.000
62	A	67	SER	0	0.006	0.017	26.074	0.318	0.318	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.853	-0.905	20.346	-15.274	-15.274	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.009	-0.006	23.631	0.347	0.347	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.015	0.007	19.337	0.338	0.338	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.764	0.838	17.210	15.875	15.875	0.000	0.000	0.000	0.000
67	A	72	TYR	0	-0.071	-0.055	18.217	0.517	0.517	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.835	-0.892	16.156	-18.525	-18.525	0.000	0.000	0.000	0.000
69	A	74	ASP	-1	-0.778	-0.858	16.448	-14.463	-14.463	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.084	-0.063	15.956	-1.815	-1.815	0.000	0.000	0.000	0.000
71	A	76	LEU	0	-0.010	0.016	13.691	0.759	0.759	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.002	-0.010	17.025	-0.378	-0.378	0.000	0.000	0.000	0.000
73	A	78	LEU	0	-0.028	-0.021	15.745	-0.530	-0.530	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.791	-0.884	19.713	-13.482	-13.482	0.000	0.000	0.000	0.000
75	A	80	ASP	-1	-0.927	-0.949	21.530	-13.212	-13.212	0.000	0.000	0.000	0.000
76	A	81	GLN	0	-0.080	-0.048	17.101	0.286	0.286	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.034	0.034	21.358	-0.103	-0.103	0.000	0.000	0.000	0.000
78	A	83	THR	0	-0.036	-0.040	21.103	-0.818	-0.818	0.000	0.000	0.000	0.000
79	A	84	GLY	0	0.044	0.016	22.694	0.635	0.635	0.000	0.000	0.000	0.000
80	A	85	GLU	-1	-0.896	-0.939	22.697	-12.911	-12.911	0.000	0.000	0.000	0.000
81	A	86	ASN	0	-0.095	-0.066	18.791	-0.533	-0.533	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.899	-0.921	19.870	-12.578	-12.578	0.000	0.000	0.000	0.000
83	A	88	MET	0	-0.117	-0.070	15.205	-1.080	-1.080	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.042	0.043	14.506	0.420	0.420	0.000	0.000	0.000	0.000
85	A	90	ILE	0	-0.021	-0.016	14.198	-0.940	-0.940	0.000	0.000	0.000	0.000
86	A	91	MET	0	-0.009	0.003	11.063	-0.448	-0.448	0.000	0.000	0.000	0.000
87	A	92	ARG	1	0.954	0.964	13.569	15.058	15.058	0.000	0.000	0.000	0.000
88	A	93	PRO	0	0.071	0.025	13.275	-0.618	-0.618	0.000	0.000	0.000	0.000
89	A	94	GLY	0	-0.015	0.000	14.470	0.861	0.861	0.000	0.000	0.000	0.000
90	A	95	ASN	0	-0.039	-0.005	15.083	1.129	1.129	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.854	0.912	13.326	20.211	20.211	0.000	0.000	0.000	0.000
92	A	97	TYR	0	-0.010	-0.006	12.898	1.131	1.131	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.833	-0.918	14.135	-19.497	-19.497	0.000	0.000	0.000	0.000
94	A	99	TYR	0	0.060	0.022	13.160	0.680	0.680	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.836	0.895	15.734	13.250	13.250	0.000	0.000	0.000	0.000
96	A	101	PHE	0	0.005	0.002	14.080	-0.093	-0.093	0.000	0.000	0.000	0.000
97	A	102	GLY	0	-0.004	-0.014	18.468	0.245	0.245	0.000	0.000	0.000	0.000
98	A	103	PHE	0	-0.027	-0.010	17.286	0.060	0.060	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.796	-0.879	22.382	-12.322	-12.322	0.000	0.000	0.000	0.000
100	A	105	LEU	0	-0.014	0.007	22.237	-0.368	-0.368	0.000	0.000	0.000	0.000
101	A	106	PRO	0	-0.020	0.001	25.105	0.469	0.469	0.000	0.000	0.000	0.000
102	A	107	GLN	0	0.055	0.009	28.020	0.103	0.103	0.000	0.000	0.000	0.000
103	A	108	GLY	0	0.012	0.014	31.363	0.008	0.008	0.000	0.000	0.000	0.000
104	A	109	PRO	0	-0.041	-0.011	30.813	-0.144	-0.144	0.000	0.000	0.000	0.000
105	A	110	LEU	0	0.044	0.032	25.020	-0.204	-0.204	0.000	0.000	0.000	0.000
106	A	111	GLY	0	0.042	0.003	25.679	-0.554	-0.554	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.065	-0.047	26.390	0.227	0.227	0.000	0.000	0.000	0.000
108	A	113	SER	0	-0.042	-0.044	28.759	0.341	0.341	0.000	0.000	0.000	0.000
109	A	114	PHE	0	-0.068	-0.038	27.945	0.408	0.408	0.000	0.000	0.000	0.000
110	A	115	LYS	1	0.949	0.971	32.061	8.676	8.676	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.020	-0.004	34.371	0.117	0.117	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.910	0.962	34.200	8.914	8.914	0.000	0.000	0.000	0.000
113	A	118	TYR	0	-0.003	-0.005	24.265	-0.151	-0.151	0.000	0.000	0.000	0.000
114	A	119	GLY	0	0.035	0.014	28.644	0.287	0.287	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.051	-0.017	22.528	-0.298	-0.298	0.000	0.000	0.000	0.000
116	A	121	VAL	0	0.059	0.018	22.416	0.405	0.405	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.810	-0.890	15.809	-20.352	-20.352	0.000	0.000	0.000	0.000
118	A	123	TYR	0	0.012	0.000	18.034	0.185	0.185	0.000	0.000	0.000	0.000
119	A	124	TRP	0	-0.031	-0.027	12.441	-1.557	-1.557	0.000	0.000	0.000	0.000
120	A	125	VAL	0	0.014	0.016	11.539	0.940	0.940	0.000	0.000	0.000	0.000
121	A	126	LYS	1	0.793	0.893	8.384	29.643	29.643	0.000	0.000	0.000	0.000
122	A	127	ALA	0	0.025	0.015	7.754	3.042	3.042	0.000	0.000	0.000	0.000
123	A	128	PHE	0	-0.027	-0.027	6.726	-6.404	-6.404	0.000	0.000	0.000	0.000
124	A	129	LEU	0	0.024	0.020	4.948	3.373	3.373	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.811	-0.862	7.458	-26.581	-26.581	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.948	0.955	3.870	29.884	30.197	0.006	-0.092	-0.228	0.000
127	A	132	PRO	0	0.009	-0.003	9.513	0.190	0.190	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.013	-0.005	10.420	-0.526	-0.526	0.000	0.000	0.000	0.000
129	A	134	GLN	0	-0.007	0.004	5.381	-1.140	-1.070	-0.001	0.000	-0.067	0.000
130	A	135	PRO	0	0.011	0.019	5.519	1.000	1.000	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.022	-0.028	6.267	-1.290	-1.290	0.000	0.000	0.000	0.000
132	A	137	GLN	0	-0.023	0.006	2.049	-3.260	-1.070	6.635	-3.061	-5.764	-0.029
133	A	138	GLU	-1	-0.779	-0.880	3.354	-35.644	-34.898	0.018	-0.308	-0.456	-0.002
134	A	139	THR	0	-0.069	-0.035	1.834	-46.866	-46.607	7.469	-4.434	-3.294	-0.066
135	A	140	LYS	1	0.833	0.905	4.356	31.532	31.610	-0.001	-0.029	-0.047	0.000
136	A	141	LYS	1	0.806	0.890	7.780	28.851	28.851	0.000	0.000	0.000	0.000
137	A	142	ASN	0	0.040	0.011	10.844	-0.667	-0.667	0.000	0.000	0.000	0.000
138	A	143	PHE	0	0.013	0.008	14.417	-0.273	-0.273	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.873	-0.927	17.655	-15.988	-15.988	0.000	0.000	0.000	0.000
140	A	145	VAL	0	-0.007	-0.013	21.037	0.273	0.273	0.000	0.000	0.000	0.000
141	A	146	VAL	0	-0.002	-0.011	23.945	0.250	0.250	0.000	0.000	0.000	0.000
142	A	147	ASP	-1	-0.753	-0.830	27.743	-10.822	-10.822	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.039	-0.007	30.304	0.274	0.274	0.000	0.000	0.000	0.000
144	A	149	VAL	0	-0.010	-0.004	32.723	0.135	0.135	0.000	0.000	0.000	0.000

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