FMO DATABASE

FMODB ID: 49NRN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1471000.149629
FMO2-HF: Nuclear repulsion	1408358.767197
FMO2-HF: Total energy	-62641.382432
FMO2-MP2: Total energy	-62827.607359

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.
69.633	74.565	5.623	-5.498	-5.056	0.054

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 : -0.880 / q_NPA : -0.944

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	-0.017	0.004	3.822	-5.721	-2.413	-0.022	-1.840	-1.445	0.012
4	A	15	SER	0	-0.002	-0.042	6.563	0.725	0.725	0.000	0.000	0.000	0.000
5	A	16	GLN	0	-0.001	-0.015	8.194	-1.293	-1.293	0.000	0.000	0.000	0.000
6	A	17	LYS	1	0.810	0.882	11.315	-21.106	-21.106	0.000	0.000	0.000	0.000
7	A	18	GLN	0	0.042	0.052	6.617	0.442	0.442	0.000	0.000	0.000	0.000
8	A	19	VAL	0	0.033	0.021	10.236	-1.244	-1.244	0.000	0.000	0.000	0.000
9	A	20	ILE	0	0.041	0.008	12.835	-1.278	-1.278	0.000	0.000	0.000	0.000
10	A	21	GLU	-1	-0.851	-0.913	13.979	17.942	17.942	0.000	0.000	0.000	0.000
11	A	22	LEU	0	-0.061	-0.017	12.213	-0.833	-0.833	0.000	0.000	0.000	0.000
12	A	23	LEU	0	-0.026	-0.011	15.581	-0.837	-0.837	0.000	0.000	0.000	0.000
13	A	24	ASP	-1	-0.915	-0.947	18.182	12.966	12.966	0.000	0.000	0.000	0.000
14	A	25	GLY	0	0.027	0.012	20.826	-0.679	-0.679	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.845	-0.923	20.661	12.264	12.264	0.000	0.000	0.000	0.000
16	A	27	PHE	0	0.016	-0.013	19.923	-0.359	-0.359	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.085	0.055	23.860	-0.538	-0.538	0.000	0.000	0.000	0.000
18	A	29	ARG	1	0.734	0.867	24.036	-12.404	-12.404	0.000	0.000	0.000	0.000
19	A	30	ALA	0	-0.060	-0.031	26.461	-0.431	-0.431	0.000	0.000	0.000	0.000
20	A	31	GLY	0	-0.054	-0.024	28.209	-0.255	-0.255	0.000	0.000	0.000	0.000
21	A	32	TYR	0	-0.075	-0.054	25.877	-0.232	-0.232	0.000	0.000	0.000	0.000
22	A	33	GLU	-1	-0.904	-0.949	25.274	11.671	11.671	0.000	0.000	0.000	0.000
23	A	34	ILE	0	-0.043	-0.030	18.544	0.320	0.320	0.000	0.000	0.000	0.000
24	A	35	ASP	-1	-0.961	-0.978	21.831	13.382	13.382	0.000	0.000	0.000	0.000
25	A	36	ASP	-1	-0.784	-0.884	17.213	18.010	18.010	0.000	0.000	0.000	0.000
26	A	37	VAL	0	-0.007	-0.011	12.422	0.331	0.331	0.000	0.000	0.000	0.000
27	A	38	VAL	0	-0.032	-0.003	12.075	0.507	0.507	0.000	0.000	0.000	0.000
28	A	39	VAL	0	0.013	0.017	6.145	-0.494	-0.494	0.000	0.000	0.000	0.000
29	A	40	ASN	0	-0.007	-0.002	8.108	3.441	3.441	0.000	0.000	0.000	0.000
30	A	41	ALA	0	0.043	0.010	4.460	-0.352	-0.199	-0.001	-0.015	-0.137	0.000
31	A	42	ALA	0	-0.015	-0.007	6.401	0.777	0.777	0.000	0.000	0.000	0.000
32	A	43	THR	0	-0.078	-0.055	9.585	-3.232	-3.232	0.000	0.000	0.000	0.000
33	A	44	ARG	1	0.912	0.994	9.913	-18.228	-18.228	0.000	0.000	0.000	0.000
34	A	45	PRO	0	0.003	-0.023	10.178	-2.594	-2.594	0.000	0.000	0.000	0.000
35	A	46	ALA	0	0.084	0.056	6.877	-2.223	-2.223	0.000	0.000	0.000	0.000
36	A	47	ARG	1	0.784	0.869	8.943	-22.815	-22.815	0.000	0.000	0.000	0.000
37	A	48	ILE	0	0.029	0.021	8.297	1.668	1.668	0.000	0.000	0.000	0.000
38	A	49	THR	0	-0.042	-0.037	11.318	-1.228	-1.228	0.000	0.000	0.000	0.000
39	A	50	ILE	0	-0.001	-0.005	14.413	0.501	0.501	0.000	0.000	0.000	0.000
40	A	51	VAL	0	-0.007	0.003	17.066	-0.668	-0.668	0.000	0.000	0.000	0.000
41	A	52	ALA	0	0.021	0.008	20.170	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	53	ASP	-1	-0.816	-0.933	23.002	10.880	10.880	0.000	0.000	0.000	0.000
43	A	54	GLY	0	0.045	0.028	26.780	0.152	0.152	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.939	-0.960	29.931	9.333	9.333	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.828	0.906	32.950	-8.895	-8.895	0.000	0.000	0.000	0.000
46	A	57	GLY	0	0.022	0.034	30.564	-0.096	-0.096	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.011	-0.009	24.529	0.098	0.098	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.892	-0.934	28.995	10.048	10.048	0.000	0.000	0.000	0.000
49	A	60	LEU	0	0.025	-0.023	28.712	0.336	0.336	0.000	0.000	0.000	0.000
50	A	61	ASP	-1	-0.917	-0.944	28.497	10.215	10.215	0.000	0.000	0.000	0.000
51	A	62	ALA	0	-0.003	0.000	28.272	0.344	0.344	0.000	0.000	0.000	0.000
52	A	63	VAL	0	0.019	0.015	23.456	0.484	0.484	0.000	0.000	0.000	0.000
53	A	64	ALA	0	0.036	0.024	23.804	0.709	0.709	0.000	0.000	0.000	0.000
54	A	65	MET	0	-0.093	-0.032	24.518	0.557	0.557	0.000	0.000	0.000	0.000
55	A	66	LEU	0	0.067	0.024	22.363	0.337	0.337	0.000	0.000	0.000	0.000
56	A	67	SER	0	-0.005	-0.012	20.065	0.986	0.986	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.847	0.943	19.784	-11.292	-11.292	0.000	0.000	0.000	0.000
58	A	69	LEU	0	-0.026	0.006	20.497	0.377	0.377	0.000	0.000	0.000	0.000
59	A	70	ALA	0	0.033	0.007	16.994	0.436	0.436	0.000	0.000	0.000	0.000
60	A	71	SER	0	-0.017	-0.038	15.672	0.740	0.740	0.000	0.000	0.000	0.000
61	A	72	GLY	0	0.009	0.012	15.603	0.645	0.645	0.000	0.000	0.000	0.000
62	A	73	LEU	0	-0.007	-0.017	16.097	0.229	0.229	0.000	0.000	0.000	0.000
63	A	74	LEU	0	-0.013	-0.002	10.906	0.681	0.681	0.000	0.000	0.000	0.000
64	A	75	ASP	-1	-0.870	-0.926	11.030	22.742	22.742	0.000	0.000	0.000	0.000
65	A	76	THR	0	-0.184	-0.092	12.416	-0.207	-0.207	0.000	0.000	0.000	0.000
66	A	77	VAL	0	-0.063	-0.034	7.042	-0.250	-0.250	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.916	-0.962	5.933	30.349	30.349	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.033	-0.016	4.659	1.604	1.655	-0.001	-0.020	-0.030	0.000
69	A	80	GLY	0	0.010	0.016	3.818	8.617	8.894	0.004	-0.110	-0.171	-0.001
70	A	81	ASP	-1	-0.948	-0.973	5.430	28.176	28.176	0.000	0.000	0.000	0.000
71	A	82	THR	0	-0.083	-0.049	1.909	-23.016	-21.832	5.644	-3.511	-3.317	0.043
72	A	83	PRO	0	-0.047	-0.008	5.157	-4.195	-4.236	-0.001	-0.002	0.044	0.000
73	A	84	TYR	0	-0.010	-0.023	7.670	2.671	2.671	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.036	-0.026	9.345	-2.983	-2.983	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.008	0.006	12.708	1.089	1.089	0.000	0.000	0.000	0.000
76	A	87	GLU	-1	-0.814	-0.867	14.746	16.748	16.748	0.000	0.000	0.000	0.000
77	A	88	VAL	0	0.008	0.011	17.250	0.595	0.595	0.000	0.000	0.000	0.000
78	A	89	THR	0	-0.027	-0.019	19.770	-0.792	-0.792	0.000	0.000	0.000	0.000
79	A	90	SER	0	0.025	0.028	22.181	0.096	0.096	0.000	0.000	0.000	0.000
80	A	91	PRO	0	0.056	0.027	23.881	0.441	0.441	0.000	0.000	0.000	0.000
81	A	92	GLY	0	-0.041	-0.022	24.779	-0.403	-0.403	0.000	0.000	0.000	0.000
82	A	93	VAL	0	0.017	0.006	26.547	-0.287	-0.287	0.000	0.000	0.000	0.000
83	A	94	ASP	-1	-0.779	-0.868	28.956	10.847	10.847	0.000	0.000	0.000	0.000
84	A	95	ARG	1	0.784	0.868	30.233	-10.372	-10.372	0.000	0.000	0.000	0.000
85	A	96	PRO	0	0.046	0.031	34.453	0.099	0.099	0.000	0.000	0.000	0.000
86	A	97	LEU	0	-0.055	-0.028	35.163	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	98	THR	0	-0.002	-0.002	38.888	-0.124	-0.124	0.000	0.000	0.000	0.000
88	A	99	THR	0	0.015	-0.025	42.646	-0.127	-0.127	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.670	-0.822	41.995	7.513	7.513	0.000	0.000	0.000	0.000
90	A	101	LYS	1	0.947	0.970	41.474	-7.262	-7.262	0.000	0.000	0.000	0.000
91	A	102	HIS	0	-0.007	0.022	38.806	0.138	0.138	0.000	0.000	0.000	0.000
92	A	103	PHE	0	0.121	0.045	37.402	0.248	0.248	0.000	0.000	0.000	0.000
93	A	104	ARG	1	0.807	0.911	36.796	-7.313	-7.313	0.000	0.000	0.000	0.000
94	A	105	ARG	1	0.899	0.944	34.482	-8.883	-8.883	0.000	0.000	0.000	0.000
95	A	106	ALA	0	-0.034	-0.008	33.009	0.286	0.286	0.000	0.000	0.000	0.000
96	A	107	ARG	1	0.917	0.976	32.553	-8.930	-8.930	0.000	0.000	0.000	0.000
97	A	108	GLY	0	0.021	0.013	29.521	0.171	0.171	0.000	0.000	0.000	0.000
98	A	109	ARG	1	0.761	0.876	26.843	-11.136	-11.136	0.000	0.000	0.000	0.000
99	A	110	LYS	1	1.015	1.027	24.172	-12.993	-12.993	0.000	0.000	0.000	0.000
100	A	111	ALA	0	-0.024	-0.024	28.798	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	112	GLU	-1	-0.835	-0.898	31.951	9.346	9.346	0.000	0.000	0.000	0.000
102	A	113	LEU	0	-0.036	-0.034	33.743	-0.207	-0.207	0.000	0.000	0.000	0.000
103	A	114	SER	0	-0.006	-0.018	37.334	0.023	0.023	0.000	0.000	0.000	0.000
104	A	115	LEU	0	0.011	-0.005	40.334	-0.057	-0.057	0.000	0.000	0.000	0.000
105	A	116	ALA	0	-0.019	-0.016	43.100	-0.064	-0.064	0.000	0.000	0.000	0.000
106	A	117	ASP	-1	-0.881	-0.909	44.897	7.047	7.047	0.000	0.000	0.000	0.000
107	A	118	GLY	0	-0.026	-0.009	45.097	-0.070	-0.070	0.000	0.000	0.000	0.000
108	A	119	SER	0	-0.080	-0.048	41.507	0.211	0.211	0.000	0.000	0.000	0.000
109	A	120	SER	0	0.008	-0.011	37.539	0.006	0.006	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.007	-0.008	35.205	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	122	THR	0	0.009	0.016	29.236	0.088	0.088	0.000	0.000	0.000	0.000
112	A	123	ALA	0	-0.036	-0.013	31.337	0.012	0.012	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.713	0.828	24.603	-12.179	-12.179	0.000	0.000	0.000	0.000
114	A	125	LEU	0	-0.014	-0.006	30.505	-0.347	-0.347	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.083	0.027	32.636	0.263	0.263	0.000	0.000	0.000	0.000
116	A	127	GLY	0	-0.003	-0.016	34.883	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	128	THR	0	-0.081	-0.065	37.725	-0.042	-0.042	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.903	-0.952	41.181	7.273	7.273	0.000	0.000	0.000	0.000
119	A	130	GLY	0	0.032	0.025	43.997	-0.089	-0.089	0.000	0.000	0.000	0.000
120	A	131	ASP	-1	-0.865	-0.910	46.574	6.605	6.605	0.000	0.000	0.000	0.000
121	A	132	GLN	0	-0.013	-0.016	43.806	0.103	0.103	0.000	0.000	0.000	0.000
122	A	133	VAL	0	-0.032	-0.020	38.119	0.068	0.068	0.000	0.000	0.000	0.000
123	A	134	ASN	0	-0.024	-0.010	37.396	-0.075	-0.075	0.000	0.000	0.000	0.000
124	A	135	VAL	0	-0.024	0.001	35.040	0.187	0.187	0.000	0.000	0.000	0.000
125	A	136	VAL	0	0.010	0.006	30.566	-0.154	-0.154	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.023	0.004	31.315	0.206	0.206	0.000	0.000	0.000	0.000
127	A	138	ALA	0	0.051	0.029	27.751	-0.107	-0.107	0.000	0.000	0.000	0.000
128	A	139	GLN	0	-0.001	-0.007	29.765	-0.413	-0.413	0.000	0.000	0.000	0.000
129	A	140	GLY	0	0.029	0.018	29.725	-0.082	-0.082	0.000	0.000	0.000	0.000
130	A	141	LYS	1	0.924	0.954	24.364	-11.826	-11.826	0.000	0.000	0.000	0.000
131	A	142	ASP	-1	-0.863	-0.914	27.534	10.621	10.621	0.000	0.000	0.000	0.000
132	A	143	PHE	0	0.003	-0.009	25.733	0.206	0.206	0.000	0.000	0.000	0.000
133	A	144	ALA	0	-0.020	0.007	31.807	-0.277	-0.277	0.000	0.000	0.000	0.000
134	A	145	VAL	0	0.006	-0.002	34.412	0.206	0.206	0.000	0.000	0.000	0.000
135	A	146	ARG	1	0.934	0.969	36.510	-8.516	-8.516	0.000	0.000	0.000	0.000
136	A	147	GLN	0	-0.046	-0.039	38.998	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	148	ILE	0	0.014	0.010	39.082	-0.104	-0.104	0.000	0.000	0.000	0.000
138	A	149	PRO	0	0.045	0.032	42.660	0.071	0.071	0.000	0.000	0.000	0.000
139	A	150	LEU	0	0.034	0.003	42.357	0.047	0.047	0.000	0.000	0.000	0.000
140	A	151	ARG	1	0.800	0.901	45.092	-6.403	-6.403	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.886	-0.956	45.636	6.631	6.631	0.000	0.000	0.000	0.000
142	A	153	ILE	0	-0.025	0.000	39.978	0.128	0.128	0.000	0.000	0.000	0.000
143	A	154	THR	0	-0.028	-0.014	43.347	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.865	0.925	36.798	-8.647	-8.647	0.000	0.000	0.000	0.000
145	A	156	ALA	0	0.013	0.018	37.389	0.102	0.102	0.000	0.000	0.000	0.000
146	A	157	VAL	0	0.003	0.000	32.703	-0.139	-0.139	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.021	-0.004	29.631	0.157	0.157	0.000	0.000	0.000	0.000
148	A	159	GLN	0	0.060	0.027	27.285	0.131	0.131	0.000	0.000	0.000	0.000
149	A	160	VAL	0	-0.023	-0.003	23.169	0.076	0.076	0.000	0.000	0.000	0.000
150	A	161	GLU	-1	-0.821	-0.905	21.899	12.697	12.697	0.000	0.000	0.000	0.000
151	A	162	PHE	0	0.011	0.015	17.604	0.015	0.015	0.000	0.000	0.000	0.000
152	A	163	SER	0	-0.010	-0.030	15.901	1.464	1.464	0.000	0.000	0.000	0.000
153	A	164	PRO	0	-0.068	-0.031	15.541	-1.065	-1.065	0.000	0.000	0.000	0.000
154	A	165	PRO	0	0.024	0.010	18.502	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	166	ASN	0	0.046	0.022	20.771	0.192	0.192	0.000	0.000	0.000	0.000
156	A	167	ARG	1	0.862	0.896	20.957	-13.378	-13.378	0.000	0.000	0.000	0.000
157	A	168	ARG	1	0.853	0.921	22.795	-11.669	-11.669	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.847	-0.905	25.520	11.622	11.622	0.000	0.000	0.000	0.000
159	A	170	LEU	0	0.015	0.005	23.839	-0.447	-0.447	0.000	0.000	0.000	0.000
160	A	171	GLU	-1	-0.782	-0.869	26.749	11.152	11.152	0.000	0.000	0.000	0.000
161	A	172	LEU	0	-0.041	-0.019	28.538	-0.449	-0.449	0.000	0.000	0.000	0.000
162	A	173	ALA	0	-0.023	-0.014	29.742	-0.376	-0.376	0.000	0.000	0.000	0.000
163	A	174	GLU	-1	-0.884	-0.968	27.919	11.066	11.066	0.000	0.000	0.000	0.000
164	A	175	GLN	0	-0.111	-0.040	31.147	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	176	THR	0	0.012	0.029	34.316	-0.365	-0.365	0.000	0.000	0.000	0.000
166	A	177	GLY	0	0.052	0.032	36.781	0.078	0.078	0.000	0.000	0.000	0.000
167	A	178	LYS	1	0.851	0.927	39.353	-7.296	-7.296	0.000	0.000	0.000	0.000
168	A	179	GLY	0	0.055	0.011	36.931	0.017	0.017	0.000	0.000	0.000	0.000
169	A	180	ALA	0	-0.040	0.003	36.826	0.173	0.173	0.000	0.000	0.000	0.000

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