FMO DATABASE

FMODB ID: R82R8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1261778.315747
FMO2-HF: Nuclear repulsion	1204777.21134
FMO2-HF: Total energy	-57001.104407
FMO2-MP2: Total energy	-57168.124987

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.
-57.425	-51.658	4.81	-4.044	-6.533	-0.03

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 : 0.943 / q_NPA : 0.955

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	0.887	0.948	3.801	19.361	20.758	-0.011	-0.748	-0.638	0.002
4	A	9	SER	0	-0.005	-0.008	6.487	-1.932	-1.932	0.000	0.000	0.000	0.000
5	A	10	PHE	0	0.008	-0.004	4.807	2.112	2.112	0.000	0.000	0.000	0.000
6	A	11	GLU	-1	-0.841	-0.908	5.814	-43.512	-43.512	0.000	0.000	0.000	0.000
7	A	12	VAL	0	0.030	0.033	8.541	2.645	2.645	0.000	0.000	0.000	0.000
8	A	13	VAL	0	-0.022	-0.017	11.383	-0.245	-0.245	0.000	0.000	0.000	0.000
9	A	14	PHE	0	0.036	0.014	14.376	0.595	0.595	0.000	0.000	0.000	0.000
10	A	15	ASN	0	-0.024	-0.030	17.662	-0.490	-0.490	0.000	0.000	0.000	0.000
11	A	16	ASP	-1	-0.908	-0.941	20.935	-12.446	-12.446	0.000	0.000	0.000	0.000
12	A	17	PRO	0	-0.054	-0.048	18.116	-0.109	-0.109	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.949	-0.959	19.521	-14.197	-14.197	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.799	0.908	22.100	12.609	12.609	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.005	0.006	22.786	-0.473	-0.473	0.000	0.000	0.000	0.000
16	A	21	TYR	0	-0.054	-0.033	21.087	0.477	0.477	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.049	0.012	25.663	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	23	SER	0	-0.005	-0.024	28.182	-0.266	-0.266	0.000	0.000	0.000	0.000
19	A	24	GLY	0	-0.049	-0.024	29.293	0.303	0.303	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.841	-0.895	27.438	-11.070	-11.070	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.849	0.912	25.005	11.867	11.867	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.006	0.004	19.738	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	28	ALA	0	-0.003	-0.019	20.902	-0.162	-0.162	0.000	0.000	0.000	0.000
24	A	29	GLY	0	0.011	0.003	17.750	-0.140	-0.140	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.859	0.928	16.245	17.189	17.189	0.000	0.000	0.000	0.000
26	A	31	VAL	0	-0.001	0.000	10.427	-1.316	-1.316	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.033	-0.006	11.563	1.255	1.255	0.000	0.000	0.000	0.000
28	A	33	VAL	0	-0.014	-0.016	8.738	-3.516	-3.516	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.810	-0.892	9.451	-21.090	-21.090	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.008	-0.019	7.692	-3.414	-3.414	0.000	0.000	0.000	0.000
31	A	36	SER	0	0.015	-0.013	8.097	0.472	0.472	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.889	-0.928	9.276	-17.059	-17.059	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.020	-0.019	10.799	-0.851	-0.851	0.000	0.000	0.000	0.000
34	A	39	THR	0	-0.051	-0.014	7.756	-0.787	-0.787	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.942	0.980	11.022	15.561	15.561	0.000	0.000	0.000	0.000
36	A	41	VAL	0	-0.018	-0.027	9.489	-1.296	-1.296	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.949	0.970	11.752	19.138	19.138	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.031	0.015	12.405	1.094	1.094	0.000	0.000	0.000	0.000
39	A	44	VAL	0	0.001	0.009	11.082	-2.201	-2.201	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.849	0.905	11.826	23.577	23.577	0.000	0.000	0.000	0.000
41	A	46	ILE	0	0.004	0.008	12.399	-2.396	-2.396	0.000	0.000	0.000	0.000
42	A	47	LEU	0	0.004	0.013	13.640	1.015	1.015	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.031	-0.003	14.343	-1.363	-1.363	0.000	0.000	0.000	0.000
44	A	49	SER	0	0.038	0.012	16.417	1.123	1.123	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.036	0.011	18.159	-0.455	-0.455	0.000	0.000	0.000	0.000
46	A	51	VAL	0	-0.073	-0.030	20.230	0.721	0.721	0.000	0.000	0.000	0.000
47	A	52	ALA	0	0.033	0.033	22.325	-0.247	-0.247	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.903	0.949	22.822	13.510	13.510	0.000	0.000	0.000	0.000
49	A	54	VAL	0	0.011	0.010	27.080	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.030	0.000	30.314	0.124	0.124	0.000	0.000	0.000	0.000
51	A	56	TRP	0	-0.038	-0.041	32.839	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	57	MET	0	-0.013	0.008	36.369	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	58	GLN	0	0.024	0.020	39.826	0.010	0.010	0.000	0.000	0.000	0.000
54	A	59	GLY	0	0.048	0.024	42.969	0.110	0.110	0.000	0.000	0.000	0.000
55	A	60	SER	0	-0.015	-0.019	44.035	-0.140	-0.140	0.000	0.000	0.000	0.000
56	A	61	GLN	0	-0.012	0.000	41.278	-0.208	-0.208	0.000	0.000	0.000	0.000
57	A	62	GLN	0	0.021	-0.003	35.456	-0.233	-0.233	0.000	0.000	0.000	0.000
58	A	63	CYS	0	-0.038	0.004	37.123	0.109	0.109	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.054	0.002	31.766	-0.193	-0.193	0.000	0.000	0.000	0.000
60	A	65	GLN	0	-0.013	0.001	31.702	0.315	0.315	0.000	0.000	0.000	0.000
61	A	66	THR	0	-0.037	-0.034	25.558	-0.450	-0.450	0.000	0.000	0.000	0.000
62	A	67	SER	0	-0.010	0.008	27.145	0.321	0.321	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.854	-0.921	21.479	-14.467	-14.467	0.000	0.000	0.000	0.000
64	A	69	TYR	0	-0.004	-0.016	24.595	0.428	0.428	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.008	0.004	20.265	0.318	0.318	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.807	0.887	18.042	15.136	15.136	0.000	0.000	0.000	0.000
67	A	72	TYR	0	-0.083	-0.061	19.003	0.462	0.462	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.837	-0.912	17.604	-17.226	-17.226	0.000	0.000	0.000	0.000
69	A	74	ASP	-1	-0.776	-0.860	17.785	-13.750	-13.750	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.086	-0.057	16.777	-1.663	-1.663	0.000	0.000	0.000	0.000
71	A	76	LEU	0	-0.019	0.005	14.915	0.657	0.657	0.000	0.000	0.000	0.000
72	A	77	LEU	0	0.003	-0.003	17.856	-0.330	-0.330	0.000	0.000	0.000	0.000
73	A	78	LEU	0	-0.038	-0.023	16.038	-0.293	-0.293	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.827	-0.898	19.705	-12.805	-12.805	0.000	0.000	0.000	0.000
75	A	80	ASP	-1	-0.945	-0.950	21.962	-12.715	-12.715	0.000	0.000	0.000	0.000
76	A	81	GLN	0	-0.076	-0.056	17.252	0.397	0.397	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.059	0.045	21.438	-0.243	-0.243	0.000	0.000	0.000	0.000
78	A	83	THR	0	-0.027	-0.037	21.274	-0.579	-0.579	0.000	0.000	0.000	0.000
79	A	84	GLY	0	0.052	0.024	23.276	0.558	0.558	0.000	0.000	0.000	0.000
80	A	85	GLU	-1	-0.905	-0.948	23.001	-12.489	-12.489	0.000	0.000	0.000	0.000
81	A	86	ASN	0	-0.102	-0.065	19.059	-0.577	-0.577	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.926	-0.927	20.510	-11.942	-11.942	0.000	0.000	0.000	0.000
83	A	88	MET	0	-0.097	-0.058	15.383	-0.985	-0.985	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.049	0.042	14.902	0.386	0.386	0.000	0.000	0.000	0.000
85	A	90	ILE	0	-0.034	-0.028	14.607	-0.827	-0.827	0.000	0.000	0.000	0.000
86	A	91	MET	0	-0.009	0.007	11.237	-0.309	-0.309	0.000	0.000	0.000	0.000
87	A	92	ARG	1	0.977	0.970	13.274	14.410	14.410	0.000	0.000	0.000	0.000
88	A	93	PRO	0	0.061	0.020	12.750	-0.453	-0.453	0.000	0.000	0.000	0.000
89	A	94	GLY	0	-0.015	-0.004	14.289	0.969	0.969	0.000	0.000	0.000	0.000
90	A	95	ASN	0	-0.063	-0.017	15.420	1.377	1.377	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.879	0.929	13.966	19.630	19.630	0.000	0.000	0.000	0.000
92	A	97	TYR	0	0.013	0.015	12.993	1.137	1.137	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.824	-0.908	14.594	-18.511	-18.511	0.000	0.000	0.000	0.000
94	A	99	TYR	0	0.030	0.007	13.380	0.478	0.478	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.863	0.904	16.617	12.623	12.623	0.000	0.000	0.000	0.000
96	A	101	PHE	0	0.019	0.002	15.038	-0.138	-0.138	0.000	0.000	0.000	0.000
97	A	102	GLY	0	-0.012	-0.017	19.349	0.235	0.235	0.000	0.000	0.000	0.000
98	A	103	PHE	0	-0.023	0.003	18.304	0.032	0.032	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.786	-0.881	23.397	-11.658	-11.658	0.000	0.000	0.000	0.000
100	A	105	LEU	0	-0.034	-0.008	22.795	-0.314	-0.314	0.000	0.000	0.000	0.000
101	A	106	PRO	0	-0.003	0.012	25.917	0.435	0.435	0.000	0.000	0.000	0.000
102	A	107	GLN	0	0.051	0.006	28.815	0.042	0.042	0.000	0.000	0.000	0.000
103	A	108	GLY	0	0.010	0.016	31.739	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	109	PRO	0	-0.039	-0.018	31.462	-0.173	-0.173	0.000	0.000	0.000	0.000
105	A	110	LEU	0	0.063	0.042	25.945	-0.217	-0.217	0.000	0.000	0.000	0.000
106	A	111	GLY	0	0.036	0.000	26.263	-0.531	-0.531	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.066	-0.046	26.674	0.128	0.128	0.000	0.000	0.000	0.000
108	A	113	SER	0	-0.049	-0.040	29.077	0.255	0.255	0.000	0.000	0.000	0.000
109	A	114	PHE	0	-0.080	-0.043	28.478	0.395	0.395	0.000	0.000	0.000	0.000
110	A	115	LYS	1	0.985	0.995	32.374	8.492	8.492	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.029	0.002	34.808	0.121	0.121	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.901	0.959	34.113	8.748	8.748	0.000	0.000	0.000	0.000
113	A	118	TYR	0	-0.003	-0.004	24.478	-0.167	-0.167	0.000	0.000	0.000	0.000
114	A	119	GLY	0	0.049	0.020	28.759	0.274	0.274	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.046	-0.014	22.419	-0.314	-0.314	0.000	0.000	0.000	0.000
116	A	121	VAL	0	0.050	0.019	23.119	0.414	0.414	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.843	-0.920	16.858	-18.950	-18.950	0.000	0.000	0.000	0.000
118	A	123	TYR	0	0.028	0.007	18.599	0.111	0.111	0.000	0.000	0.000	0.000
119	A	124	TRP	0	-0.046	-0.043	13.163	-1.727	-1.727	0.000	0.000	0.000	0.000
120	A	125	VAL	0	0.012	0.011	12.782	0.842	0.842	0.000	0.000	0.000	0.000
121	A	126	LYS	1	0.801	0.891	9.320	27.051	27.051	0.000	0.000	0.000	0.000
122	A	127	ALA	0	0.018	0.014	8.922	2.398	2.398	0.000	0.000	0.000	0.000
123	A	128	PHE	0	-0.022	-0.029	8.004	-4.912	-4.912	0.000	0.000	0.000	0.000
124	A	129	LEU	0	0.020	0.016	5.290	2.643	2.643	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.803	-0.864	7.738	-25.437	-25.437	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.962	0.961	3.599	27.688	28.142	0.017	-0.169	-0.302	0.001
127	A	132	PRO	0	0.017	0.006	9.516	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.019	-0.018	10.348	-0.341	-0.341	0.000	0.000	0.000	0.000
129	A	134	GLN	0	-0.044	-0.004	4.871	-0.581	-0.438	-0.001	-0.003	-0.138	0.000
130	A	135	PRO	0	0.017	0.021	5.897	1.034	1.034	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.010	-0.017	6.577	-1.156	-1.156	0.000	0.000	0.000	0.000
132	A	137	GLN	0	-0.016	0.003	2.061	-6.162	-3.409	4.794	-2.644	-4.903	-0.030
133	A	138	GLU	-1	-0.804	-0.893	3.729	-29.750	-29.561	0.000	-0.044	-0.146	0.000
134	A	139	THR	0	-0.083	-0.030	3.297	-18.641	-17.810	0.011	-0.436	-0.406	-0.003
135	A	140	LYS	1	0.900	0.947	5.439	29.693	29.693	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.804	0.896	8.435	26.667	26.667	0.000	0.000	0.000	0.000
137	A	142	ASN	0	0.036	0.017	11.412	-0.515	-0.515	0.000	0.000	0.000	0.000
138	A	143	PHE	0	-0.008	-0.003	14.698	-0.126	-0.126	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.877	-0.928	18.069	-15.321	-15.321	0.000	0.000	0.000	0.000
140	A	145	VAL	0	-0.002	-0.008	21.547	0.215	0.215	0.000	0.000	0.000	0.000
141	A	146	VAL	0	0.002	-0.007	24.539	0.167	0.167	0.000	0.000	0.000	0.000
142	A	147	ASP	-1	-0.765	-0.846	28.295	-10.415	-10.415	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.036	-0.005	30.925	0.217	0.217	0.000	0.000	0.000	0.000
144	A	149	VAL	0	-0.003	-0.005	33.518	0.067	0.067	0.000	0.000	0.000	0.000

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