FMO DATABASE

FMODB ID: 43Q2N

Calculation Name: 1GPR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GPR

Chain ID: A

ChEMBL ID:

UniProt ID: P20166

Base Structure: X-ray

Registration Date: 2023-03-13

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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1478936.16522
FMO2-HF: Nuclear repulsion	1419962.02953
FMO2-HF: Total energy	-58974.13569
FMO2-MP2: Total energy	-59147.890538

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:4:GLU)

Summations of interaction energy for fragment #1(A:4:GLU)

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.
132.496	137.373	3.404	-3.515	-4.765	0.002

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.987 / q_NPA : -1.006

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	6	LEU	0	-0.003	0.024	3.842	-0.997	0.008	-0.006	-0.441	-0.559	0.002
4	A	7	GLN	0	-0.001	-0.007	6.286	-1.318	-1.318	0.000	0.000	0.000	0.000
5	A	8	ASN	0	0.053	0.029	9.257	0.116	0.116	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.906	-0.952	12.756	16.122	16.122	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.081	-0.040	15.135	-0.801	-0.801	0.000	0.000	0.000	0.000
8	A	11	GLY	0	-0.063	-0.036	11.443	-0.147	-0.147	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.938	-0.962	11.765	16.815	16.815	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.849	-0.889	6.905	32.236	32.236	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.035	-0.032	9.552	-1.586	-1.586	0.000	0.000	0.000	0.000
12	A	15	PHE	0	0.015	-0.012	11.184	0.951	0.951	0.000	0.000	0.000	0.000
13	A	16	VAL	0	-0.035	0.003	13.902	-1.127	-1.127	0.000	0.000	0.000	0.000
14	A	17	SER	0	0.006	-0.006	16.437	0.250	0.250	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.040	0.047	17.968	0.030	0.030	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.009	-0.007	19.268	-0.278	-0.278	0.000	0.000	0.000	0.000
17	A	20	THR	0	0.039	0.033	23.134	0.202	0.202	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.013	0.004	26.127	-0.249	-0.249	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.926	-0.936	28.370	9.243	9.243	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.019	0.004	23.483	0.086	0.086	0.000	0.000	0.000	0.000
21	A	24	HIS	1	0.763	0.847	27.228	-10.164	-10.164	0.000	0.000	0.000	0.000
22	A	25	PRO	0	0.075	0.020	27.000	0.526	0.526	0.000	0.000	0.000	0.000
23	A	26	ILE	0	0.004	0.001	24.683	-0.218	-0.218	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.012	-0.023	27.676	-0.091	-0.091	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.827	-0.878	31.074	9.101	9.101	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.008	-0.002	28.169	-0.124	-0.124	0.000	0.000	0.000	0.000
27	A	30	PRO	0	-0.062	-0.017	31.509	-0.113	-0.113	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.801	-0.923	31.903	9.603	9.603	0.000	0.000	0.000	0.000
29	A	32	GLN	0	-0.009	-0.015	32.083	0.351	0.351	0.000	0.000	0.000	0.000
30	A	33	VAL	0	-0.015	0.008	28.714	0.115	0.115	0.000	0.000	0.000	0.000
31	A	34	PHE	0	0.018	-0.009	25.198	0.435	0.435	0.000	0.000	0.000	0.000
32	A	35	SER	0	-0.005	0.001	28.353	0.196	0.196	0.000	0.000	0.000	0.000
33	A	36	GLY	0	-0.042	-0.015	30.712	-0.062	-0.062	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.896	0.944	26.204	-10.886	-10.886	0.000	0.000	0.000	0.000
35	A	38	MET	0	-0.043	-0.008	26.671	0.169	0.169	0.000	0.000	0.000	0.000
36	A	39	MET	0	-0.041	-0.010	23.085	0.206	0.206	0.000	0.000	0.000	0.000
37	A	40	GLY	0	0.046	0.020	21.805	0.681	0.681	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.851	-0.925	21.660	11.912	11.912	0.000	0.000	0.000	0.000
39	A	42	GLY	0	0.014	-0.017	21.153	0.722	0.722	0.000	0.000	0.000	0.000
40	A	43	PHE	0	-0.034	-0.006	19.122	-0.481	-0.481	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.033	0.010	23.904	0.214	0.214	0.000	0.000	0.000	0.000
42	A	45	ILE	0	0.005	0.006	22.416	-0.177	-0.177	0.000	0.000	0.000	0.000
43	A	46	LEU	0	0.014	0.014	26.475	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.029	-0.016	27.622	-0.072	-0.072	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.039	-0.036	29.096	-0.366	-0.366	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.872	-0.899	27.822	10.500	10.500	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.003	0.004	28.035	0.214	0.214	0.000	0.000	0.000	0.000
48	A	51	ILE	0	0.002	0.003	22.987	0.229	0.229	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.007	-0.001	19.768	0.005	0.005	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.003	-0.008	17.920	0.168	0.168	0.000	0.000	0.000	0.000
51	A	54	SER	0	-0.022	-0.026	11.837	-0.328	-0.328	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.046	0.030	13.946	-0.195	-0.195	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.014	0.008	9.182	0.204	0.204	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.964	0.999	4.282	-40.384	-40.264	-0.001	-0.012	-0.107	0.000
55	A	58	GLY	0	0.030	0.005	6.100	1.931	1.931	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.877	0.946	7.115	-28.532	-28.532	0.000	0.000	0.000	0.000
57	A	60	ILE	0	0.006	0.007	9.022	-1.855	-1.855	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.045	-0.037	10.770	0.334	0.334	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.024	-0.007	13.880	-1.136	-1.136	0.000	0.000	0.000	0.000
60	A	63	VAL	0	0.019	0.021	17.563	0.089	0.089	0.000	0.000	0.000	0.000
61	A	64	PHE	0	0.012	0.019	20.141	-0.634	-0.634	0.000	0.000	0.000	0.000
62	A	65	PRO	0	-0.010	-0.033	23.562	-0.086	-0.086	0.000	0.000	0.000	0.000
63	A	66	THR	0	-0.059	-0.089	26.420	-0.131	-0.131	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.925	0.965	23.811	-13.216	-13.216	0.000	0.000	0.000	0.000
65	A	68	HIS	0	0.077	0.110	25.194	0.139	0.139	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.023	0.007	22.848	-0.046	-0.046	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.028	-0.008	16.703	0.031	0.031	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.004	0.012	16.642	-0.289	-0.289	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.012	-0.012	11.941	0.811	0.811	0.000	0.000	0.000	0.000
70	A	73	GLN	0	-0.026	-0.005	7.897	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	74	SER	0	-0.040	-0.030	7.695	2.784	2.784	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.747	-0.845	2.081	63.310	64.815	3.295	-1.930	-2.869	-0.009
73	A	76	GLY	0	-0.037	-0.031	3.918	3.258	3.582	0.004	-0.110	-0.218	0.000
74	A	77	GLY	0	-0.027	-0.008	5.663	-2.712	-2.712	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.863	0.938	8.175	-23.527	-23.527	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.961	-0.983	11.124	24.180	24.180	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.024	-0.012	12.187	-1.399	-1.399	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.004	0.003	15.626	0.387	0.387	0.000	0.000	0.000	0.000
79	A	82	ILE	0	0.004	-0.001	17.101	-0.477	-0.477	0.000	0.000	0.000	0.000
80	A	83	HIS	0	-0.015	-0.019	20.463	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	84	PHE	0	0.032	-0.009	24.063	-0.409	-0.409	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.010	0.020	26.202	-0.306	-0.306	0.000	0.000	0.000	0.000
83	A	86	ILE	0	0.000	0.000	29.188	0.226	0.226	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.888	-0.966	31.859	8.862	8.862	0.000	0.000	0.000	0.000
85	A	88	THR	0	0.001	-0.014	29.437	-0.252	-0.252	0.000	0.000	0.000	0.000
86	A	89	VAL	0	0.000	0.015	30.174	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.027	-0.030	31.772	-0.113	-0.113	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.006	0.003	33.394	-0.245	-0.245	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.858	0.929	32.979	-8.756	-8.756	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.053	0.019	30.375	0.007	0.007	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-1.015	-0.987	31.319	9.109	9.109	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.071	0.035	32.899	-0.074	-0.074	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.057	-0.024	27.261	0.204	0.204	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.005	0.007	26.388	-0.157	-0.157	0.000	0.000	0.000	0.000
95	A	98	SER	0	0.019	0.000	21.435	0.283	0.283	0.000	0.000	0.000	0.000
96	A	99	PHE	0	-0.087	-0.049	20.792	-0.443	-0.443	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.000	0.005	16.197	0.630	0.630	0.000	0.000	0.000	0.000
98	A	101	SER	0	-0.035	-0.013	17.003	-1.557	-1.557	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.866	-0.940	15.435	18.092	18.092	0.000	0.000	0.000	0.000
100	A	103	GLY	0	-0.092	-0.056	11.825	-0.222	-0.222	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.827	-0.906	11.294	22.948	22.948	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.781	0.849	3.148	-68.637	-66.714	0.112	-1.022	-1.012	0.009
103	A	106	VAL	0	-0.050	-0.018	9.512	-2.470	-2.470	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.921	-0.973	9.120	31.818	31.818	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.018	-0.010	9.547	-1.428	-1.428	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.064	0.036	12.721	-0.470	-0.470	0.000	0.000	0.000	0.000
107	A	110	GLN	0	-0.005	0.018	13.643	0.132	0.132	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.900	0.957	16.336	-13.141	-13.141	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.021	-0.012	15.394	0.563	0.563	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.007	-0.010	19.203	-0.244	-0.244	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.989	-0.999	22.860	11.497	11.497	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.012	0.004	26.209	-0.109	-0.109	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.890	-0.944	29.062	8.963	8.963	0.000	0.000	0.000	0.000
114	A	117	LEU	0	0.025	-0.017	30.412	-0.160	-0.160	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.932	-0.960	33.707	8.278	8.278	0.000	0.000	0.000	0.000
116	A	119	ALA	0	-0.035	-0.003	35.454	-0.239	-0.239	0.000	0.000	0.000	0.000
117	A	120	VAL	0	0.000	-0.014	32.107	-0.093	-0.093	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.927	0.973	35.232	-8.532	-8.532	0.000	0.000	0.000	0.000
119	A	122	PRO	0	-0.052	-0.040	36.768	-0.105	-0.105	0.000	0.000	0.000	0.000
120	A	123	ASN	0	-0.080	-0.031	37.639	-0.354	-0.354	0.000	0.000	0.000	0.000
121	A	124	VAL	0	0.018	0.028	33.772	0.069	0.069	0.000	0.000	0.000	0.000
122	A	125	PRO	0	-0.003	0.006	35.961	-0.145	-0.145	0.000	0.000	0.000	0.000
123	A	126	SER	0	0.001	-0.008	33.773	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	127	LEU	0	0.032	0.017	31.395	0.140	0.140	0.000	0.000	0.000	0.000
125	A	128	MET	0	-0.068	-0.034	29.253	0.439	0.439	0.000	0.000	0.000	0.000
126	A	129	THR	0	0.023	0.009	23.935	0.055	0.055	0.000	0.000	0.000	0.000
127	A	130	PRO	0	-0.019	0.006	24.555	0.232	0.232	0.000	0.000	0.000	0.000
128	A	131	ILE	0	-0.020	-0.009	18.432	0.430	0.430	0.000	0.000	0.000	0.000
129	A	132	VAL	0	-0.014	0.001	20.252	-0.310	-0.310	0.000	0.000	0.000	0.000
130	A	133	PHE	0	0.022	0.001	14.593	0.871	0.871	0.000	0.000	0.000	0.000
131	A	134	THR	0	0.006	-0.015	17.118	-0.544	-0.544	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.050	-0.015	12.350	-1.103	-1.103	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.020	-0.005	15.728	0.732	0.732	0.000	0.000	0.000	0.000
134	A	137	ALA	0	-0.019	-0.017	16.669	-0.544	-0.544	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.946	-0.979	18.275	11.337	11.337	0.000	0.000	0.000	0.000
136	A	139	GLY	0	-0.031	-0.017	21.451	0.080	0.080	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.853	-0.906	15.838	17.523	17.523	0.000	0.000	0.000	0.000
138	A	141	THR	0	-0.037	-0.015	20.348	-0.417	-0.417	0.000	0.000	0.000	0.000
139	A	142	VAL	0	-0.004	-0.007	19.190	0.596	0.596	0.000	0.000	0.000	0.000
140	A	143	SER	0	0.006	0.000	21.440	-0.743	-0.743	0.000	0.000	0.000	0.000
141	A	144	ILE	0	-0.060	-0.019	22.428	0.452	0.452	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.825	0.876	20.051	-14.087	-14.087	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.040	-0.002	24.269	-0.399	-0.399	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.017	-0.023	25.876	-0.206	-0.206	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.021	0.017	29.430	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	149	SER	0	-0.019	-0.027	29.549	0.125	0.125	0.000	0.000	0.000	0.000
147	A	150	VAL	0	-0.028	0.005	24.133	0.083	0.083	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.002	-0.012	24.682	-0.434	-0.434	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.834	0.877	21.643	-11.994	-11.994	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.939	-1.003	17.519	15.427	15.427	0.000	0.000	0.000	0.000
151	A	154	GLN	0	-0.007	0.020	18.901	-0.057	-0.057	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.888	-0.969	16.059	15.821	15.821	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.858	-0.901	17.397	13.357	13.357	0.000	0.000	0.000	0.000
154	A	157	ILE	0	0.012	0.011	19.081	-0.792	-0.792	0.000	0.000	0.000	0.000
155	A	158	VAL	0	-0.018	0.004	17.960	-0.649	-0.649	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.908	0.963	18.429	-12.396	-12.396	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.015	0.014	14.868	-0.363	-0.363	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.918	-0.955	17.753	12.324	12.324	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)