FMO DATABASE

FMODB ID: K9R73

Calculation Name: 5GL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GL6

Chain ID: A

ChEMBL ID:

UniProt ID: A0QVM3

Base Structure: X-ray

Registration Date: 2023-06-21

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1468682.814008
FMO2-HF: Nuclear repulsion	1406042.530716
FMO2-HF: Total energy	-62640.283292
FMO2-MP2: Total energy	-62826.508841

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:12:ASP)

Summations of interaction energy for fragment #1(A:12:ASP)

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.
72.507	78.678	0.481	-3.254	-3.397	0.027

Interaction energy analysis for fragmet #1(A:12:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.936 / q_NPA : -0.991

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	14	PRO	0	-0.011	0.014	3.523	-3.958	-1.462	0.027	-1.352	-1.172	0.008
4	A	15	SER	0	-0.003	-0.031	6.198	0.414	0.414	0.000	0.000	0.000	0.000
5	A	16	GLN	0	0.012	-0.024	7.753	-1.491	-1.491	0.000	0.000	0.000	0.000
6	A	17	LYS	1	0.953	0.972	11.157	-22.584	-22.584	0.000	0.000	0.000	0.000
7	A	18	GLN	0	0.037	0.039	7.230	0.977	0.977	0.000	0.000	0.000	0.000
8	A	19	VAL	0	0.034	0.024	10.022	-1.295	-1.295	0.000	0.000	0.000	0.000
9	A	20	ILE	0	0.041	0.005	12.449	-1.304	-1.304	0.000	0.000	0.000	0.000
10	A	21	GLU	-1	-0.991	-0.995	14.756	17.851	17.851	0.000	0.000	0.000	0.000
11	A	22	LEU	0	-0.068	-0.023	12.135	-0.880	-0.880	0.000	0.000	0.000	0.000
12	A	23	LEU	0	-0.026	-0.013	15.416	-0.916	-0.916	0.000	0.000	0.000	0.000
13	A	24	ASP	-1	-0.908	-0.944	17.992	13.242	13.242	0.000	0.000	0.000	0.000
14	A	25	GLY	0	0.012	0.004	20.628	-0.722	-0.722	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.932	-0.986	20.305	12.395	12.395	0.000	0.000	0.000	0.000
16	A	27	PHE	0	0.028	-0.006	19.849	-0.389	-0.389	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.083	0.054	23.688	-0.552	-0.552	0.000	0.000	0.000	0.000
18	A	29	ARG	1	0.814	0.925	23.687	-12.514	-12.514	0.000	0.000	0.000	0.000
19	A	30	ALA	0	-0.054	-0.027	26.335	-0.444	-0.444	0.000	0.000	0.000	0.000
20	A	31	GLY	0	-0.057	-0.026	28.046	-0.267	-0.267	0.000	0.000	0.000	0.000
21	A	32	TYR	0	-0.083	-0.056	25.895	-0.264	-0.264	0.000	0.000	0.000	0.000
22	A	33	GLU	-1	-0.896	-0.945	25.291	11.860	11.860	0.000	0.000	0.000	0.000
23	A	34	ILE	0	-0.046	-0.035	18.633	0.320	0.320	0.000	0.000	0.000	0.000
24	A	35	ASP	-1	-0.959	-0.975	22.054	13.570	13.570	0.000	0.000	0.000	0.000
25	A	36	ASP	-1	-0.787	-0.892	17.623	18.575	18.575	0.000	0.000	0.000	0.000
26	A	37	VAL	0	-0.024	-0.018	12.886	0.342	0.342	0.000	0.000	0.000	0.000
27	A	38	VAL	0	-0.015	0.010	12.621	0.597	0.597	0.000	0.000	0.000	0.000
28	A	39	VAL	0	0.011	0.014	6.651	-0.659	-0.659	0.000	0.000	0.000	0.000
29	A	40	ASN	0	-0.007	-0.004	8.553	3.575	3.575	0.000	0.000	0.000	0.000
30	A	41	ALA	0	0.038	0.008	4.873	-0.562	-0.439	-0.001	-0.004	-0.118	0.000
31	A	42	ALA	0	-0.012	-0.003	6.821	0.774	0.774	0.000	0.000	0.000	0.000
32	A	43	THR	0	-0.059	-0.032	9.766	-3.345	-3.345	0.000	0.000	0.000	0.000
33	A	44	ARG	1	0.914	0.994	9.903	-17.593	-17.593	0.000	0.000	0.000	0.000
34	A	45	PRO	0	-0.008	-0.029	10.222	-2.495	-2.495	0.000	0.000	0.000	0.000
35	A	46	ALA	0	0.076	0.038	6.668	-1.870	-1.870	0.000	0.000	0.000	0.000
36	A	47	ARG	1	0.923	0.967	8.698	-22.773	-22.773	0.000	0.000	0.000	0.000
37	A	48	ILE	0	0.041	0.028	8.087	1.865	1.865	0.000	0.000	0.000	0.000
38	A	49	THR	0	-0.024	-0.015	11.330	-1.244	-1.244	0.000	0.000	0.000	0.000
39	A	50	ILE	0	0.004	-0.005	14.491	0.627	0.627	0.000	0.000	0.000	0.000
40	A	51	VAL	0	-0.012	0.005	17.250	-0.694	-0.694	0.000	0.000	0.000	0.000
41	A	52	ALA	0	0.019	0.009	20.504	0.019	0.019	0.000	0.000	0.000	0.000
42	A	53	ASP	-1	-0.820	-0.932	23.244	10.902	10.902	0.000	0.000	0.000	0.000
43	A	54	GLY	0	0.038	0.020	27.036	0.157	0.157	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.915	-0.949	30.123	9.344	9.344	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.815	0.901	33.108	-8.904	-8.904	0.000	0.000	0.000	0.000
46	A	57	GLY	0	0.017	0.031	30.773	-0.107	-0.107	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.015	-0.011	24.548	0.081	0.081	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.883	-0.931	29.033	10.042	10.042	0.000	0.000	0.000	0.000
49	A	60	LEU	0	0.019	-0.025	28.215	0.328	0.328	0.000	0.000	0.000	0.000
50	A	61	ASP	-1	-0.912	-0.939	28.172	10.151	10.151	0.000	0.000	0.000	0.000
51	A	62	ALA	0	-0.013	-0.005	28.093	0.341	0.341	0.000	0.000	0.000	0.000
52	A	63	VAL	0	0.015	0.017	23.225	0.478	0.478	0.000	0.000	0.000	0.000
53	A	64	ALA	0	0.029	0.017	23.492	0.697	0.697	0.000	0.000	0.000	0.000
54	A	65	MET	0	-0.086	-0.036	24.038	0.545	0.545	0.000	0.000	0.000	0.000
55	A	66	LEU	0	0.063	0.022	22.137	0.332	0.332	0.000	0.000	0.000	0.000
56	A	67	SER	0	-0.012	-0.016	19.673	0.985	0.985	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.862	0.945	19.383	-11.243	-11.243	0.000	0.000	0.000	0.000
58	A	69	LEU	0	-0.031	0.007	20.419	0.365	0.365	0.000	0.000	0.000	0.000
59	A	70	ALA	0	0.033	0.006	16.614	0.439	0.439	0.000	0.000	0.000	0.000
60	A	71	SER	0	-0.043	-0.033	15.540	0.788	0.788	0.000	0.000	0.000	0.000
61	A	72	GLY	0	0.038	0.024	15.543	0.609	0.609	0.000	0.000	0.000	0.000
62	A	73	LEU	0	0.017	-0.005	15.866	0.260	0.260	0.000	0.000	0.000	0.000
63	A	74	LEU	0	-0.011	0.028	10.672	0.827	0.827	0.000	0.000	0.000	0.000
64	A	75	ASP	-1	-0.888	-0.933	10.956	21.892	21.892	0.000	0.000	0.000	0.000
65	A	76	THR	0	-0.211	-0.135	12.392	-0.160	-0.160	0.000	0.000	0.000	0.000
66	A	77	VAL	0	-0.061	-0.032	6.880	-0.074	-0.074	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.930	-0.968	5.710	28.446	28.446	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.013	-0.010	4.603	1.425	1.485	-0.001	-0.020	-0.038	0.000
69	A	80	GLY	0	-0.002	0.012	3.963	7.348	7.560	0.003	-0.073	-0.141	0.000
70	A	81	ASP	-1	-0.938	-0.968	5.563	25.740	25.740	0.000	0.000	0.000	0.000
71	A	82	THR	0	-0.074	-0.040	2.671	-14.765	-11.453	0.454	-1.805	-1.961	0.019
72	A	83	PRO	0	-0.026	0.000	5.708	-2.738	-2.770	-0.001	0.000	0.033	0.000
73	A	84	TYR	0	-0.004	-0.016	7.395	2.464	2.464	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.043	-0.030	9.189	-2.899	-2.899	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.014	-0.002	12.344	1.192	1.192	0.000	0.000	0.000	0.000
76	A	87	GLU	-1	-0.961	-0.984	14.335	15.911	15.911	0.000	0.000	0.000	0.000
77	A	88	VAL	0	-0.013	0.006	17.211	0.674	0.674	0.000	0.000	0.000	0.000
78	A	89	THR	0	-0.013	-0.009	19.798	-0.858	-0.858	0.000	0.000	0.000	0.000
79	A	90	SER	0	0.022	0.022	22.282	0.101	0.101	0.000	0.000	0.000	0.000
80	A	91	PRO	0	0.055	0.024	24.351	0.429	0.429	0.000	0.000	0.000	0.000
81	A	92	GLY	0	-0.042	-0.023	25.293	-0.417	-0.417	0.000	0.000	0.000	0.000
82	A	93	VAL	0	0.006	0.000	27.030	-0.283	-0.283	0.000	0.000	0.000	0.000
83	A	94	ASP	-1	-0.821	-0.909	29.261	11.045	11.045	0.000	0.000	0.000	0.000
84	A	95	ARG	1	0.826	0.903	30.911	-10.360	-10.360	0.000	0.000	0.000	0.000
85	A	96	PRO	0	0.039	0.029	34.856	0.098	0.098	0.000	0.000	0.000	0.000
86	A	97	LEU	0	-0.067	-0.035	35.439	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	98	THR	0	0.007	-0.005	39.198	-0.133	-0.133	0.000	0.000	0.000	0.000
88	A	99	THR	0	0.016	-0.012	42.878	-0.116	-0.116	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.796	-0.898	42.187	7.379	7.379	0.000	0.000	0.000	0.000
90	A	101	LYS	1	0.898	0.938	41.556	-7.355	-7.355	0.000	0.000	0.000	0.000
91	A	102	HIS	0	-0.023	0.004	39.094	0.202	0.202	0.000	0.000	0.000	0.000
92	A	103	PHE	0	0.130	0.051	37.568	0.259	0.259	0.000	0.000	0.000	0.000
93	A	104	ARG	1	0.916	0.974	36.896	-7.544	-7.544	0.000	0.000	0.000	0.000
94	A	105	ARG	1	0.905	0.945	34.465	-8.960	-8.960	0.000	0.000	0.000	0.000
95	A	106	ALA	0	-0.053	-0.016	33.150	0.300	0.300	0.000	0.000	0.000	0.000
96	A	107	ARG	1	0.928	0.978	32.669	-9.077	-9.077	0.000	0.000	0.000	0.000
97	A	108	GLY	0	0.016	0.013	29.521	0.174	0.174	0.000	0.000	0.000	0.000
98	A	109	ARG	1	0.805	0.917	27.120	-11.243	-11.243	0.000	0.000	0.000	0.000
99	A	110	LYS	1	1.036	1.030	24.714	-13.092	-13.092	0.000	0.000	0.000	0.000
100	A	111	ALA	0	-0.035	-0.027	29.015	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	112	GLU	-1	-0.885	-0.927	32.234	9.762	9.762	0.000	0.000	0.000	0.000
102	A	113	LEU	0	-0.044	-0.046	34.097	-0.231	-0.231	0.000	0.000	0.000	0.000
103	A	114	SER	0	-0.012	-0.017	37.652	0.009	0.009	0.000	0.000	0.000	0.000
104	A	115	LEU	0	0.022	0.001	40.700	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	116	ALA	0	-0.027	-0.020	43.412	-0.070	-0.070	0.000	0.000	0.000	0.000
106	A	117	ASP	-1	-0.885	-0.923	45.268	7.117	7.117	0.000	0.000	0.000	0.000
107	A	118	GLY	0	-0.032	-0.013	45.482	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	119	SER	0	-0.078	-0.036	41.598	0.217	0.217	0.000	0.000	0.000	0.000
109	A	120	SER	0	0.018	-0.005	37.800	0.062	0.062	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.017	-0.014	35.059	0.008	0.008	0.000	0.000	0.000	0.000
111	A	122	THR	0	0.017	0.021	29.609	0.108	0.108	0.000	0.000	0.000	0.000
112	A	123	ALA	0	-0.031	-0.012	31.487	0.028	0.028	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.675	0.781	24.395	-12.526	-12.526	0.000	0.000	0.000	0.000
114	A	125	LEU	0	-0.013	-0.010	30.611	-0.344	-0.344	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.083	0.026	32.660	0.279	0.279	0.000	0.000	0.000	0.000
116	A	127	GLY	0	-0.045	-0.032	34.865	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	128	THR	0	-0.070	-0.045	37.686	0.003	0.003	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.894	-0.952	41.179	7.355	7.355	0.000	0.000	0.000	0.000
119	A	130	GLY	0	0.019	0.020	43.945	-0.088	-0.088	0.000	0.000	0.000	0.000
120	A	131	ASP	-1	-0.862	-0.924	46.594	6.681	6.681	0.000	0.000	0.000	0.000
121	A	132	GLN	0	-0.024	-0.014	43.924	0.124	0.124	0.000	0.000	0.000	0.000
122	A	133	VAL	0	-0.031	-0.016	38.197	0.078	0.078	0.000	0.000	0.000	0.000
123	A	134	ASN	0	-0.005	0.004	37.292	-0.099	-0.099	0.000	0.000	0.000	0.000
124	A	135	VAL	0	-0.020	0.002	35.090	0.193	0.193	0.000	0.000	0.000	0.000
125	A	136	VAL	0	-0.002	-0.001	30.551	-0.152	-0.152	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.021	0.012	31.428	0.209	0.209	0.000	0.000	0.000	0.000
127	A	138	ALA	0	0.060	0.025	27.626	-0.102	-0.102	0.000	0.000	0.000	0.000
128	A	139	GLN	0	0.015	-0.001	29.594	-0.366	-0.366	0.000	0.000	0.000	0.000
129	A	140	GLY	0	0.027	0.020	29.343	-0.081	-0.081	0.000	0.000	0.000	0.000
130	A	141	LYS	1	0.918	0.950	23.773	-12.295	-12.295	0.000	0.000	0.000	0.000
131	A	142	ASP	-1	-0.941	-0.962	27.240	10.706	10.706	0.000	0.000	0.000	0.000
132	A	143	PHE	0	-0.009	-0.015	25.674	0.230	0.230	0.000	0.000	0.000	0.000
133	A	144	ALA	0	-0.010	0.009	31.603	-0.292	-0.292	0.000	0.000	0.000	0.000
134	A	145	VAL	0	0.006	0.002	34.372	0.215	0.215	0.000	0.000	0.000	0.000
135	A	146	ARG	1	0.933	0.969	36.432	-8.684	-8.684	0.000	0.000	0.000	0.000
136	A	147	GLN	0	-0.054	-0.038	39.007	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	148	ILE	0	0.019	0.015	39.210	-0.104	-0.104	0.000	0.000	0.000	0.000
138	A	149	PRO	0	0.053	0.032	42.762	0.055	0.055	0.000	0.000	0.000	0.000
139	A	150	LEU	0	0.068	0.013	42.808	0.047	0.047	0.000	0.000	0.000	0.000
140	A	151	ARG	1	0.823	0.914	45.262	-6.432	-6.432	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.924	-0.964	45.530	6.854	6.854	0.000	0.000	0.000	0.000
142	A	153	ILE	0	-0.013	0.007	40.418	0.130	0.130	0.000	0.000	0.000	0.000
143	A	154	THR	0	-0.028	-0.017	43.618	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.940	0.965	38.683	-8.328	-8.328	0.000	0.000	0.000	0.000
145	A	156	ALA	0	0.016	0.025	37.655	0.100	0.100	0.000	0.000	0.000	0.000
146	A	157	VAL	0	-0.009	-0.005	33.198	-0.175	-0.175	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.017	0.005	29.941	0.164	0.164	0.000	0.000	0.000	0.000
148	A	159	GLN	0	0.058	0.021	27.669	-0.270	-0.270	0.000	0.000	0.000	0.000
149	A	160	VAL	0	-0.022	-0.013	23.587	0.097	0.097	0.000	0.000	0.000	0.000
150	A	161	GLU	-1	-0.806	-0.876	21.943	13.360	13.360	0.000	0.000	0.000	0.000
151	A	162	PHE	0	0.000	0.011	17.991	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	163	SER	0	-0.001	-0.018	16.258	1.512	1.512	0.000	0.000	0.000	0.000
153	A	164	PRO	0	-0.066	-0.033	15.539	-1.113	-1.113	0.000	0.000	0.000	0.000
154	A	165	PRO	0	0.027	0.018	18.587	0.014	0.014	0.000	0.000	0.000	0.000
155	A	166	ASN	0	0.048	0.023	20.699	0.041	0.041	0.000	0.000	0.000	0.000
156	A	167	ARG	1	1.010	0.991	20.752	-14.787	-14.787	0.000	0.000	0.000	0.000
157	A	168	ARG	1	0.906	0.958	22.564	-12.255	-12.255	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.813	-0.883	25.389	11.779	11.779	0.000	0.000	0.000	0.000
159	A	170	LEU	0	0.003	-0.001	23.711	-0.458	-0.458	0.000	0.000	0.000	0.000
160	A	171	GLU	-1	-0.939	-0.962	26.535	10.941	10.941	0.000	0.000	0.000	0.000
161	A	172	LEU	0	-0.030	-0.020	28.292	-0.474	-0.474	0.000	0.000	0.000	0.000
162	A	173	ALA	0	-0.028	-0.015	29.727	-0.388	-0.388	0.000	0.000	0.000	0.000
163	A	174	GLU	-1	-0.894	-0.977	27.821	11.282	11.282	0.000	0.000	0.000	0.000
164	A	175	GLN	0	-0.101	-0.033	31.141	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	176	THR	0	0.019	0.036	34.085	-0.391	-0.391	0.000	0.000	0.000	0.000
166	A	177	GLY	0	0.048	0.026	36.612	0.075	0.075	0.000	0.000	0.000	0.000
167	A	178	LYS	1	0.918	0.948	39.200	-7.265	-7.265	0.000	0.000	0.000	0.000
168	A	179	GLY	0	0.061	0.024	36.889	0.015	0.015	0.000	0.000	0.000	0.000
169	A	180	ALA	0	-0.054	-0.007	36.775	0.147	0.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ASP)