FMO DATABASE

FMODB ID: M3J5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1545774.363193
FMO2-HF: Nuclear repulsion	1483310.07593
FMO2-HF: Total energy	-62464.287263
FMO2-MP2: Total energy	-62647.412237

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.
-7.855	-4.51	4.341	-3.2	-4.486	-0.022

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 : -0.004 / q_NPA : 0.013

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	-0.063	-0.043	3.529	-1.408	0.804	0.042	-0.875	-1.379	0.002
4	A	6	ILE	0	0.059	0.010	5.186	-0.573	-0.553	-0.001	-0.004	-0.014	0.000
5	A	7	GLU	-1	-0.716	-0.839	6.625	0.011	0.011	0.000	0.000	0.000	0.000
6	A	8	ASP	-1	-0.819	-0.890	2.281	-3.895	-3.096	4.302	-2.256	-2.845	-0.024
7	A	9	VAL	0	-0.023	-0.015	4.117	0.517	0.789	-0.001	-0.063	-0.208	0.000
8	A	10	PHE	0	0.035	0.016	5.318	0.269	0.311	-0.001	-0.002	-0.040	0.000
9	A	11	ILE	0	0.028	0.020	5.990	0.223	0.223	0.000	0.000	0.000	0.000
10	A	12	HIS	0	-0.055	-0.015	5.194	0.344	0.344	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.039	-0.002	7.229	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.044	0.045	10.000	0.020	0.020	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.041	-0.043	10.329	0.058	0.058	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.831	-0.913	11.137	-0.090	-0.090	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.044	0.018	12.962	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.041	-0.031	15.185	0.014	0.014	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.073	-0.053	15.632	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.005	-0.011	17.224	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.687	-0.822	19.123	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.865	0.945	20.496	-0.094	-0.094	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.122	-0.060	18.884	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.066	0.038	23.093	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.019	-0.009	25.060	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.872	0.933	23.001	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.023	0.010	27.223	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.062	0.038	28.185	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.003	0.012	30.962	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.787	0.871	32.063	0.017	0.017	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.025	0.009	30.537	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.011	0.018	34.530	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.890	0.956	36.921	0.000	0.000	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.006	0.021	36.749	0.001	0.001	0.000	0.000	0.000	0.000
33	A	35	THR	0	0.006	-0.028	38.786	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.001	0.002	41.213	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.099	-0.040	42.338	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.816	-0.914	42.366	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.918	0.950	42.481	0.027	0.027	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.002	0.019	36.561	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.008	-0.023	37.889	0.000	0.000	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.045	-0.047	38.009	0.000	0.000	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.001	0.017	35.938	0.001	0.001	0.000	0.000	0.000	0.000
42	A	44	PHE	0	0.020	0.008	32.345	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.066	-0.041	33.304	0.001	0.001	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.041	-0.029	34.513	0.003	0.003	0.000	0.000	0.000	0.000
45	A	47	HIS	0	0.001	-0.021	26.890	0.005	0.005	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.036	-0.009	29.649	0.002	0.002	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.897	-0.952	30.036	0.012	0.012	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.895	-0.941	28.433	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.034	0.016	24.614	0.002	0.002	0.000	0.000	0.000	0.000
50	A	52	HIS	0	-0.040	-0.028	25.434	0.012	0.012	0.000	0.000	0.000	0.000
51	A	53	GLY	0	-0.012	0.001	26.615	0.009	0.009	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.007	-0.031	23.174	0.006	0.006	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.029	-0.021	21.762	0.009	0.009	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.922	-0.956	22.174	0.071	0.071	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.689	0.811	22.935	0.036	0.036	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.001	-0.007	17.006	0.004	0.004	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.828	-0.909	18.723	0.133	0.133	0.000	0.000	0.000	0.000
58	A	60	GLN	0	0.054	0.026	20.291	0.003	0.003	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.070	-0.034	16.085	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.028	-0.010	14.939	0.005	0.005	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.929	-0.964	16.776	0.118	0.118	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.182	-0.098	18.397	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.891	-0.958	15.189	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.011	-0.009	15.773	0.022	0.022	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.083	-0.042	10.427	0.037	0.037	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.032	0.009	10.898	0.085	0.085	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.879	0.929	11.507	-0.541	-0.541	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.101	0.066	12.063	0.010	0.010	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.879	0.935	5.952	-2.277	-2.277	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.985	0.980	11.820	-0.344	-0.344	0.000	0.000	0.000	0.000
71	A	73	MET	0	-0.005	0.012	8.622	0.046	0.046	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.747	0.870	13.304	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	75	CYS	0	-0.033	0.007	14.511	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.029	-0.007	14.787	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.014	0.018	16.256	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	78	MET	0	0.025	0.006	18.062	0.007	0.007	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.825	-0.876	19.644	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.044	0.021	20.899	0.005	0.005	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.005	-0.005	21.451	0.004	0.004	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.006	-0.006	23.415	0.009	0.009	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.987	-0.996	24.389	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.850	-0.896	26.850	-0.115	-0.115	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.022	0.000	28.631	0.005	0.005	0.000	0.000	0.000	0.000
84	A	86	ASN	0	-0.005	-0.006	29.964	0.011	0.011	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.938	-0.960	31.336	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.002	0.011	33.203	0.003	0.003	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.063	-0.023	33.010	0.005	0.005	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.915	-0.954	34.750	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.008	0.022	37.320	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.039	-0.044	39.250	0.003	0.003	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.916	-0.947	38.776	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.949	0.943	42.502	0.030	0.030	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.004	-0.041	44.818	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.765	-0.842	43.682	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.011	0.009	41.836	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.839	0.916	39.470	0.030	0.030	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.770	-0.876	39.013	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.065	-0.028	38.470	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.047	0.034	36.250	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.000	0.004	34.537	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.034	-0.015	33.612	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.031	0.018	33.022	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.008	-0.011	30.409	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.011	-0.007	28.927	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.028	0.008	28.687	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.808	0.905	26.377	0.117	0.117	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.001	0.003	24.327	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	110	GLH	0	-0.009	-0.046	23.802	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	111	HIS	0	-0.064	-0.020	22.968	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.001	-0.011	15.715	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.793	-0.911	19.702	-0.122	-0.122	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.013	0.000	20.333	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.008	-0.003	19.110	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.009	-0.009	16.169	-0.047	-0.047	0.000	0.000	0.000	0.000
115	A	117	TYR	0	-0.019	-0.055	16.127	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.015	0.007	18.519	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.057	-0.035	12.884	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.008	0.001	12.236	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.014	0.009	14.758	0.007	0.007	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.041	-0.025	16.342	0.015	0.015	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.023	-0.012	10.089	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.035	0.019	13.734	0.007	0.007	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.820	-0.907	15.390	-0.125	-0.125	0.000	0.000	0.000	0.000
124	A	126	GLN	0	-0.076	-0.041	14.923	0.047	0.047	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.067	-0.016	10.257	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	128	GLY	0	-0.028	-0.001	14.423	0.039	0.039	0.000	0.000	0.000	0.000
127	A	129	TYR	0	-0.013	-0.012	10.985	0.034	0.034	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.956	0.965	17.724	0.016	0.016	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.906	0.943	21.386	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.100	0.055	17.369	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.011	0.004	19.411	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.739	0.857	20.170	0.090	0.090	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.049	0.033	21.461	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	LEU	0	0.016	0.002	16.410	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.857	0.914	20.698	0.144	0.144	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.882	-0.927	23.356	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	139	THR	0	0.033	0.029	22.133	0.004	0.004	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.057	-0.012	21.673	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.826	-0.924	23.793	-0.112	-0.112	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.755	-0.823	27.107	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.708	-0.799	23.711	-0.066	-0.066	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.785	0.885	25.398	0.120	0.120	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.045	-0.019	28.644	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.012	-0.016	29.452	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.877	-0.957	28.912	-0.099	-0.099	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.033	-0.020	30.995	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.817	0.909	34.162	0.053	0.053	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.042	0.014	31.031	0.004	0.004	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.008	0.000	34.018	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.863	-0.917	36.411	-0.054	-0.054	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.066	-0.035	37.233	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.029	0.026	37.336	0.003	0.003	0.000	0.000	0.000	0.000
153	A	155	ILE	0	0.013	0.004	39.440	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.018	-0.010	42.173	0.003	0.003	0.000	0.000	0.000	0.000
155	A	157	ASN	0	-0.038	-0.037	41.809	0.006	0.006	0.000	0.000	0.000	0.000
156	A	158	VAL	0	-0.026	-0.005	42.160	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.090	-0.056	44.806	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.823	0.926	45.131	0.040	0.040	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.923	0.967	48.877	0.037	0.037	0.000	0.000	0.000	0.000

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