FMO DATABASE

FMODB ID: R89Z8

Calculation Name: 3GT7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GT7

Chain ID: A

ChEMBL ID:

UniProt ID: Q2LQE8

Base Structure: X-ray

Registration Date: 2023-09-21

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	138
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1251430.065827
FMO2-HF: Nuclear repulsion	1196538.549313
FMO2-HF: Total energy	-54891.516514
FMO2-MP2: Total energy	-55051.213263

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:11:ALA)

Summations of interaction energy for fragment #1(A:11:ALA)

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.
-5.06	-2.548	-0.014	-1.163	-1.334	0.003

Interaction energy analysis for fragmet #1(A:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.003

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	13	GLU	-1	-0.924	-0.957	3.814	-2.307	-0.405	-0.021	-0.961	-0.920	0.004
4	A	14	ILE	0	-0.017	-0.005	6.035	0.406	0.406	0.000	0.000	0.000	0.000
5	A	15	LEU	0	0.039	0.021	9.492	0.117	0.117	0.000	0.000	0.000	0.000
6	A	16	ILE	0	-0.009	-0.014	12.798	0.029	0.029	0.000	0.000	0.000	0.000
7	A	17	VAL	0	-0.022	-0.026	15.493	0.066	0.066	0.000	0.000	0.000	0.000
8	A	18	GLU	-1	-0.863	-0.954	19.191	-0.301	-0.301	0.000	0.000	0.000	0.000
9	A	19	ASP	-1	-0.766	-0.858	21.317	-0.173	-0.173	0.000	0.000	0.000	0.000
10	A	20	SER	0	-0.059	-0.027	24.292	0.016	0.016	0.000	0.000	0.000	0.000
11	A	21	PRO	0	0.050	0.003	22.316	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	22	THR	0	0.017	0.007	21.380	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	23	GLN	0	0.008	0.003	21.406	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	24	ALA	0	0.039	0.015	18.479	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	25	GLU	-1	-0.851	-0.915	16.875	-0.418	-0.418	0.000	0.000	0.000	0.000
16	A	26	HIS	0	-0.067	-0.035	16.791	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.035	-0.027	15.374	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	28	LYS	1	0.869	0.923	11.542	0.484	0.484	0.000	0.000	0.000	0.000
19	A	29	HIS	0	-0.043	-0.029	12.095	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	30	ILE	0	0.010	0.004	12.779	-0.090	-0.090	0.000	0.000	0.000	0.000
21	A	31	LEU	0	-0.073	-0.030	9.682	-0.105	-0.105	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.775	-0.850	7.798	-1.298	-1.298	0.000	0.000	0.000	0.000
23	A	33	GLU	-1	-0.971	-0.974	8.336	-0.670	-0.670	0.000	0.000	0.000	0.000
24	A	34	THR	0	-0.140	-0.082	9.173	0.022	0.022	0.000	0.000	0.000	0.000
25	A	35	GLY	0	-0.035	-0.013	5.308	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	36	TYR	0	-0.062	-0.026	3.605	-2.416	-1.999	0.008	-0.192	-0.233	-0.001
27	A	37	GLN	0	-0.049	-0.023	4.556	0.905	1.098	-0.001	-0.010	-0.181	0.000
28	A	38	THR	0	-0.063	-0.058	5.821	0.013	0.013	0.000	0.000	0.000	0.000
29	A	39	GLU	-1	-0.840	-0.912	9.413	-0.166	-0.166	0.000	0.000	0.000	0.000
30	A	40	HIS	0	-0.087	-0.050	12.632	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	41	VAL	0	-0.028	-0.011	16.142	0.057	0.057	0.000	0.000	0.000	0.000
32	A	42	ARG	1	0.859	0.916	19.332	0.169	0.169	0.000	0.000	0.000	0.000
33	A	43	ASN	0	-0.011	-0.034	22.762	0.002	0.002	0.000	0.000	0.000	0.000
34	A	44	GLY	0	0.086	0.029	22.644	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.944	0.972	23.172	0.122	0.122	0.000	0.000	0.000	0.000
36	A	46	GLU	-1	-0.816	-0.902	22.129	-0.157	-0.157	0.000	0.000	0.000	0.000
37	A	47	ALA	0	0.028	0.026	19.062	0.002	0.002	0.000	0.000	0.000	0.000
38	A	48	VAL	0	-0.026	-0.020	19.350	0.005	0.005	0.000	0.000	0.000	0.000
39	A	49	ARG	1	0.841	0.901	21.164	0.135	0.135	0.000	0.000	0.000	0.000
40	A	50	PHE	0	0.029	0.016	12.285	0.034	0.034	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.004	-0.010	15.310	0.015	0.015	0.000	0.000	0.000	0.000
42	A	52	SER	0	-0.103	-0.037	17.712	0.023	0.023	0.000	0.000	0.000	0.000
43	A	53	LEU	0	-0.062	-0.016	16.555	0.025	0.025	0.000	0.000	0.000	0.000
44	A	54	THR	0	0.019	0.009	11.796	0.068	0.068	0.000	0.000	0.000	0.000
45	A	55	ARG	1	0.799	0.888	11.609	0.085	0.085	0.000	0.000	0.000	0.000
46	A	56	PRO	0	0.027	0.034	9.297	0.051	0.051	0.000	0.000	0.000	0.000
47	A	57	ASP	-1	-0.888	-0.951	5.308	-1.438	-1.438	0.000	0.000	0.000	0.000
48	A	58	LEU	0	-0.080	-0.052	8.899	0.099	0.099	0.000	0.000	0.000	0.000
49	A	59	ILE	0	0.016	0.018	11.408	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	60	ILE	0	-0.014	-0.002	13.339	0.020	0.020	0.000	0.000	0.000	0.000
51	A	61	SER	0	0.009	-0.004	16.482	0.031	0.031	0.000	0.000	0.000	0.000
52	A	62	ASP	-1	-0.772	-0.857	19.959	-0.294	-0.294	0.000	0.000	0.000	0.000
53	A	63	VAL	0	-0.010	-0.009	23.004	0.013	0.013	0.000	0.000	0.000	0.000
54	A	64	LEU	0	-0.030	-0.017	26.450	0.015	0.015	0.000	0.000	0.000	0.000
55	A	65	MET	0	0.000	0.019	23.353	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	66	PRO	0	0.003	0.010	27.868	0.011	0.011	0.000	0.000	0.000	0.000
57	A	67	GLU	-1	-0.902	-0.931	28.564	-0.130	-0.130	0.000	0.000	0.000	0.000
58	A	68	MET	0	-0.110	-0.063	26.158	0.009	0.009	0.000	0.000	0.000	0.000
59	A	69	ASP	-1	-0.767	-0.881	26.660	-0.180	-0.180	0.000	0.000	0.000	0.000
60	A	70	GLY	0	0.077	0.017	24.082	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	71	TYR	0	-0.015	-0.018	24.499	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	72	ALA	0	-0.038	-0.033	26.889	0.004	0.004	0.000	0.000	0.000	0.000
63	A	73	LEU	0	-0.010	0.010	20.089	0.013	0.013	0.000	0.000	0.000	0.000
64	A	74	CYS	0	-0.015	0.002	22.485	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	75	ARG	1	0.970	0.994	23.535	0.155	0.155	0.000	0.000	0.000	0.000
66	A	76	TRP	0	0.002	0.000	20.705	0.008	0.008	0.000	0.000	0.000	0.000
67	A	77	LEU	0	0.039	0.016	18.584	0.017	0.017	0.000	0.000	0.000	0.000
68	A	78	LYS	1	0.837	0.917	18.766	0.300	0.300	0.000	0.000	0.000	0.000
69	A	79	GLY	0	-0.005	0.009	23.556	0.016	0.016	0.000	0.000	0.000	0.000
70	A	80	GLN	0	-0.065	-0.029	21.878	0.030	0.030	0.000	0.000	0.000	0.000
71	A	81	PRO	0	-0.022	-0.023	22.253	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	82	ASP	-1	-0.834	-0.911	18.960	-0.074	-0.074	0.000	0.000	0.000	0.000
73	A	83	LEU	0	0.023	0.014	17.070	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	84	ARG	1	0.865	0.938	17.950	0.080	0.080	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.048	-0.034	15.652	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	86	ILE	0	0.011	0.025	12.603	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	87	PRO	0	-0.030	-0.007	12.471	0.037	0.037	0.000	0.000	0.000	0.000
78	A	88	VAL	0	0.004	-0.014	14.839	-0.063	-0.063	0.000	0.000	0.000	0.000
79	A	89	ILE	0	-0.035	-0.022	14.889	0.026	0.026	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.029	-0.016	18.464	0.005	0.005	0.000	0.000	0.000	0.000
81	A	91	LEU	0	-0.019	-0.009	19.081	0.003	0.003	0.000	0.000	0.000	0.000
82	A	92	THR	0	0.028	-0.009	22.876	0.029	0.029	0.000	0.000	0.000	0.000
83	A	93	ILE	0	0.021	0.006	26.595	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	94	LEU	0	-0.043	-0.022	29.848	0.010	0.010	0.000	0.000	0.000	0.000
85	A	95	SER	0	-0.052	-0.023	32.567	0.005	0.005	0.000	0.000	0.000	0.000
86	A	96	ASP	-1	-0.796	-0.885	35.837	-0.110	-0.110	0.000	0.000	0.000	0.000
87	A	97	PRO	0	0.038	-0.001	36.554	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	98	ARG	1	0.917	0.934	37.068	0.115	0.115	0.000	0.000	0.000	0.000
89	A	99	ASP	-1	-0.790	-0.861	32.586	-0.155	-0.155	0.000	0.000	0.000	0.000
90	A	100	VAL	0	-0.014	0.004	32.150	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	101	VAL	0	0.002	0.000	32.807	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.902	0.941	31.361	0.144	0.144	0.000	0.000	0.000	0.000
93	A	103	SER	0	-0.029	-0.038	28.482	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	104	LEU	0	-0.018	-0.006	28.507	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.937	-0.957	30.304	-0.120	-0.120	0.000	0.000	0.000	0.000
96	A	106	CYS	0	-0.194	-0.080	26.433	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	107	GLY	0	0.032	0.012	25.700	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.014	0.002	21.742	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	109	ASP	-1	-0.815	-0.880	18.277	-0.318	-0.318	0.000	0.000	0.000	0.000
100	A	110	ASP	-1	-0.817	-0.875	18.831	-0.456	-0.456	0.000	0.000	0.000	0.000
101	A	111	PHE	0	0.021	0.020	20.806	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	112	ILE	0	-0.025	-0.010	19.884	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	113	THR	0	-0.002	-0.003	23.221	0.008	0.008	0.000	0.000	0.000	0.000
104	A	114	LYS	1	0.862	0.898	23.855	0.284	0.284	0.000	0.000	0.000	0.000
105	A	115	PRO	0	-0.031	-0.022	26.154	0.011	0.011	0.000	0.000	0.000	0.000
106	A	116	CYS	0	-0.002	0.024	21.509	0.000	0.000	0.000	0.000	0.000	0.000
107	A	117	LYS	1	0.947	0.969	22.053	0.282	0.282	0.000	0.000	0.000	0.000
108	A	118	ASP	-1	-0.739	-0.867	17.731	-0.455	-0.455	0.000	0.000	0.000	0.000
109	A	119	VAL	0	0.018	0.003	17.102	-0.065	-0.065	0.000	0.000	0.000	0.000
110	A	120	VAL	0	-0.041	-0.016	17.608	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	121	LEU	0	0.052	0.026	15.598	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.064	0.039	13.528	-0.078	-0.078	0.000	0.000	0.000	0.000
113	A	123	SER	0	-0.047	-0.037	13.198	-0.100	-0.100	0.000	0.000	0.000	0.000
114	A	124	HIS	1	0.774	0.851	15.058	0.479	0.479	0.000	0.000	0.000	0.000
115	A	125	VAL	0	0.099	0.068	10.091	0.060	0.060	0.000	0.000	0.000	0.000
116	A	126	LYS	1	0.983	1.010	10.122	0.698	0.698	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.804	0.880	11.116	0.498	0.498	0.000	0.000	0.000	0.000
118	A	128	LEU	0	0.000	-0.004	13.354	0.081	0.081	0.000	0.000	0.000	0.000
119	A	129	LEU	0	0.080	0.050	7.075	0.118	0.118	0.000	0.000	0.000	0.000
120	A	130	SER	0	-0.081	-0.042	8.864	0.077	0.077	0.000	0.000	0.000	0.000
121	A	131	GLY	0	-0.032	-0.020	10.726	0.138	0.138	0.000	0.000	0.000	0.000
122	A	132	VAL	0	0.022	0.016	9.377	0.094	0.094	0.000	0.000	0.000	0.000
123	A	133	LYS	1	0.834	0.910	5.255	-0.121	-0.121	0.000	0.000	0.000	0.000
124	A	134	ARG	1	0.892	0.937	10.039	0.264	0.264	0.000	0.000	0.000	0.000
125	A	135	THR	0	0.006	-0.004	12.033	0.008	0.008	0.000	0.000	0.000	0.000
126	A	136	GLU	-1	-0.738	-0.847	11.286	0.095	0.095	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.779	-0.860	6.316	0.654	0.654	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.752	0.849	10.235	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	139	TYR	0	-0.059	-0.032	13.541	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	140	SER	0	-0.046	-0.025	11.057	0.032	0.032	0.000	0.000	0.000	0.000
131	A	141	ARG	1	0.862	0.938	12.088	-0.222	-0.222	0.000	0.000	0.000	0.000
132	A	142	GLU	-1	-0.828	-0.923	13.116	0.239	0.239	0.000	0.000	0.000	0.000
133	A	143	SER	0	-0.016	0.005	15.287	0.008	0.008	0.000	0.000	0.000	0.000
134	A	144	ILE	0	-0.019	-0.004	16.785	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	145	THR	0	0.021	0.005	17.906	0.001	0.001	0.000	0.000	0.000	0.000
136	A	146	LEU	0	-0.022	0.001	20.533	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	147	ALA	0	0.009	0.008	23.361	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	148	PHE	0	-0.015	-0.007	24.944	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)