FMO DATABASE

FMODB ID: 7G59K

Calculation Name: 2GS4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GS4

Chain ID: A

ChEMBL ID:

UniProt ID: P21362

Base Structure: X-ray

Registration Date: 2023-06-19

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	159
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1548499.546913
FMO2-HF: Nuclear repulsion	1486034.944194
FMO2-HF: Total energy	-62464.602718
FMO2-MP2: Total energy	-62647.647475

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:3:MET)

Summations of interaction energy for fragment #1(A:3:MET)

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.
-11.362	-11.681	12.032	-5.664	-6.048	-0.049

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.005

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	5	THR	0	-0.059	-0.053	3.880	-1.391	0.299	0.086	-0.285	-1.491	0.003
4	A	6	ILE	0	0.068	0.015	5.378	-0.539	-0.539	0.000	0.000	0.000	0.000
5	A	7	GLU	-1	-0.723	-0.840	6.447	-0.217	-0.217	0.000	0.000	0.000	0.000
6	A	8	ASP	-1	-0.857	-0.897	1.961	-7.306	-9.653	11.948	-5.301	-4.300	-0.052
7	A	9	VAL	0	-0.002	-0.005	4.107	0.523	0.795	-0.001	-0.074	-0.196	0.000
8	A	10	PHE	0	0.051	0.030	5.688	0.309	0.309	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.031	0.015	6.140	0.201	0.201	0.000	0.000	0.000	0.000
10	A	12	HIS	0	-0.054	-0.013	5.182	0.465	0.465	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.042	0.004	7.272	0.024	0.024	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.023	0.031	10.120	0.045	0.045	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.039	-0.039	10.303	0.070	0.070	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.833	-0.913	11.134	-0.130	-0.130	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.056	0.028	12.912	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.082	-0.070	15.207	0.027	0.027	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.060	-0.048	15.380	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.025	0.011	17.091	0.001	0.001	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.729	-0.853	18.969	-0.054	-0.054	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.883	0.932	20.187	-0.053	-0.053	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.141	-0.070	18.872	0.010	0.010	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.055	0.032	23.049	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.037	0.026	24.954	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.861	0.917	23.108	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.022	0.020	27.140	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.046	0.028	28.112	0.000	0.000	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.008	0.002	30.915	0.001	0.001	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.738	0.852	32.440	0.027	0.027	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.048	0.017	30.378	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.000	0.005	34.440	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.862	0.947	36.806	0.011	0.011	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.020	0.035	36.431	0.001	0.001	0.000	0.000	0.000	0.000
33	A	35	THR	0	0.000	-0.016	38.569	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.009	0.009	41.356	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.089	-0.052	42.127	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.804	-0.893	42.220	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.904	0.949	42.410	0.032	0.032	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.016	0.024	36.351	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.029	-0.021	37.672	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.051	-0.062	37.985	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.018	0.002	36.063	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	PHE	0	0.026	0.006	32.213	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.064	-0.045	33.262	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.047	-0.031	34.417	0.002	0.002	0.000	0.000	0.000	0.000
45	A	47	HIS	0	0.010	-0.017	27.087	0.006	0.006	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.041	-0.003	29.669	0.001	0.001	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.857	-0.935	29.876	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.903	-0.927	28.645	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.033	0.010	24.653	0.002	0.002	0.000	0.000	0.000	0.000
50	A	52	HIS	0	-0.052	-0.033	25.557	0.007	0.007	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.003	0.007	26.671	0.007	0.007	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.039	-0.047	23.405	0.003	0.003	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.025	-0.020	21.825	0.004	0.004	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.919	-0.957	22.027	0.037	0.037	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.689	0.814	22.877	0.060	0.060	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.007	-0.006	16.938	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.825	-0.883	18.473	0.080	0.080	0.000	0.000	0.000	0.000
58	A	60	GLN	0	0.094	0.043	19.788	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.064	-0.026	15.896	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.047	-0.017	14.513	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.931	-0.969	16.476	0.063	0.063	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.151	-0.085	18.293	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.855	-0.944	15.122	-0.074	-0.074	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.020	-0.017	15.267	0.009	0.009	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.086	-0.037	10.154	0.058	0.058	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.044	0.005	10.813	0.047	0.047	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.918	0.932	11.000	-0.449	-0.449	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.050	0.047	10.792	0.076	0.076	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.908	0.960	4.635	-2.419	-2.353	-0.001	-0.004	-0.061	0.000
70	A	72	ARG	1	0.967	0.968	10.883	-0.317	-0.317	0.000	0.000	0.000	0.000
71	A	73	MET	0	-0.002	0.017	8.530	0.035	0.035	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.755	0.870	12.931	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	75	CYS	0	-0.020	0.017	14.515	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.028	-0.002	14.962	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.002	0.013	16.384	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	78	MET	0	0.027	0.013	18.152	0.009	0.009	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.826	-0.880	19.617	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.056	0.025	20.880	0.006	0.006	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.010	-0.004	21.393	0.004	0.004	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.006	-0.007	23.286	0.010	0.010	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.992	-0.996	24.458	-0.057	-0.057	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.827	-0.890	26.734	-0.116	-0.116	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.013	-0.006	28.373	0.005	0.005	0.000	0.000	0.000	0.000
84	A	86	ASN	0	-0.006	-0.009	29.704	0.011	0.011	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.957	-0.973	31.219	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.021	0.009	33.156	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.066	-0.009	32.867	0.004	0.004	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.827	-0.904	34.504	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.033	-0.001	37.340	0.002	0.002	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.024	-0.028	39.165	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.905	-0.948	39.049	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.937	0.955	42.638	0.032	0.032	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.005	-0.037	44.899	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.757	-0.844	43.727	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.018	0.011	41.655	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.839	0.906	39.523	0.034	0.034	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.757	-0.860	38.892	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.042	-0.022	38.311	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.037	0.030	36.219	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.002	-0.006	34.477	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.032	-0.018	33.560	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.014	0.014	32.932	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.010	0.001	30.083	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.000	0.002	28.774	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.009	-0.005	28.497	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.766	0.871	26.445	0.119	0.119	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.010	0.008	24.314	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	110	GLH	0	-0.036	-0.057	23.689	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	111	HIS	0	-0.040	-0.016	23.237	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.002	0.004	15.252	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.756	-0.901	19.208	-0.161	-0.161	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.027	-0.008	20.295	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.008	-0.002	18.983	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.011	-0.001	15.928	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	117	TYR	0	-0.010	-0.048	16.092	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.006	0.014	18.426	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.062	-0.032	12.976	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.003	-0.003	12.094	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.017	0.004	14.811	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.047	-0.029	16.526	0.016	0.016	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.034	-0.025	10.178	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.017	0.013	13.807	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.809	-0.894	15.566	-0.149	-0.149	0.000	0.000	0.000	0.000
124	A	126	GLN	0	-0.058	-0.032	14.824	0.047	0.047	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.057	-0.010	10.469	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	128	GLY	0	-0.024	0.000	14.575	0.039	0.039	0.000	0.000	0.000	0.000
127	A	129	TYR	0	-0.024	-0.021	10.802	0.043	0.043	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.952	0.960	17.693	0.051	0.051	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.867	0.939	20.928	0.021	0.021	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.092	0.045	17.000	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.006	-0.010	19.066	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.736	0.867	20.200	0.117	0.117	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.052	0.030	21.066	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.007	-0.015	16.285	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.840	0.903	20.513	0.167	0.167	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.867	-0.922	23.466	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	139	THR	0	0.060	0.035	22.351	0.004	0.004	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.055	0.001	21.786	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.820	-0.914	24.047	-0.127	-0.127	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.762	-0.828	27.162	-0.054	-0.054	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.722	-0.809	23.933	-0.082	-0.082	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.783	0.880	25.652	0.136	0.136	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.027	-0.006	28.890	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.008	-0.018	29.894	0.005	0.005	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.867	-0.950	28.941	-0.106	-0.106	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.028	-0.002	31.038	0.003	0.003	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.827	0.912	34.191	0.063	0.063	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.028	0.009	31.079	0.005	0.005	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.017	-0.004	33.864	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.858	-0.922	36.356	-0.060	-0.060	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.043	-0.012	37.328	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.024	0.021	37.322	0.003	0.003	0.000	0.000	0.000	0.000
153	A	155	ILE	0	0.003	0.002	39.447	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.060	-0.047	42.243	0.005	0.005	0.000	0.000	0.000	0.000
155	A	157	ASN	0	-0.041	-0.037	41.790	0.006	0.006	0.000	0.000	0.000	0.000
156	A	158	VAL	0	-0.020	-0.009	42.275	0.002	0.002	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.090	-0.051	44.928	0.003	0.003	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.792	0.904	44.701	0.044	0.044	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.913	0.964	48.776	0.040	0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:MET)