FMO DATABASE

FMODB ID: JR629

Calculation Name: 2IK8-B-Xray549

Preferred Name: Guanine nucleotide-binding protein G(i), alpha-1 subunit

Target Type: SINGLE PROTEIN

Ligand Name: guanosine-5'-diphosphate | sulfate ion | tetrafluoroaluminate ion | magnesium ion

Ligand 3-letter code: GDP | SO4 | ALF | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IK8

Chain ID: B

ChEMBL ID: CHEMBL4741

UniProt ID: P63096

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	120
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1003444.915975
FMO2-HF: Nuclear repulsion	955010.638689
FMO2-HF: Total energy	-48434.277285
FMO2-MP2: Total energy	-48574.468847

3D Structure Molmil

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(B:65:SER)

Summations of interaction energy for fragment #1(B:65:SER)

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.
-76.598	-70.772	0.498	-2.51	-3.814	-0.006

Interaction energy analysis for fragmet #1(B:65:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.907

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	B	67	ASP	-1	-0.804	-0.890	2.758	-35.804	-32.785	0.352	-1.310	-2.062	0.006
4	B	68	LEU	0	-0.001	0.010	3.349	4.447	5.005	0.009	-0.129	-0.438	0.000
5	B	69	LEU	0	-0.048	-0.003	5.087	4.892	5.014	-0.001	-0.014	-0.106	0.000
96	B	160	ARG	1	0.778	0.866	4.681	32.792	32.830	-0.001	-0.002	-0.035	0.000
104	B	168	TYR	0	0.000	0.003	2.787	-13.776	-11.735	0.140	-1.051	-1.130	-0.012
108	B	172	LEU	0	-0.026	-0.007	4.698	0.340	0.388	-0.001	-0.004	-0.043	0.000
6	B	70	LEU	0	0.016	0.001	7.092	4.874	4.874	0.000	0.000	0.000	0.000
7	B	71	SER	0	-0.028	-0.013	7.543	3.857	3.857	0.000	0.000	0.000	0.000
8	B	72	SER	0	-0.027	-0.004	9.628	2.818	2.818	0.000	0.000	0.000	0.000
9	B	73	LYS	1	0.958	0.977	11.604	17.294	17.294	0.000	0.000	0.000	0.000
10	B	74	ASN	0	0.017	-0.004	13.214	1.466	1.466	0.000	0.000	0.000	0.000
11	B	75	GLY	0	0.041	0.025	10.090	0.380	0.380	0.000	0.000	0.000	0.000
12	B	76	VAL	0	0.033	0.015	10.999	0.245	0.245	0.000	0.000	0.000	0.000
13	B	77	ALA	0	0.000	0.002	13.201	0.872	0.872	0.000	0.000	0.000	0.000
14	B	78	ALA	0	0.012	0.004	12.830	0.846	0.846	0.000	0.000	0.000	0.000
15	B	79	PHE	0	-0.003	-0.011	11.068	-0.050	-0.050	0.000	0.000	0.000	0.000
16	B	80	HIS	0	-0.044	-0.037	13.077	0.666	0.666	0.000	0.000	0.000	0.000
17	B	81	ALA	0	0.000	-0.002	16.585	0.862	0.862	0.000	0.000	0.000	0.000
18	B	82	PHE	0	-0.004	-0.010	13.752	0.459	0.459	0.000	0.000	0.000	0.000
19	B	83	LEU	0	0.017	0.018	14.130	0.665	0.665	0.000	0.000	0.000	0.000
20	B	84	LYS	1	0.850	0.915	17.044	14.692	14.692	0.000	0.000	0.000	0.000
21	B	85	THR	0	-0.139	-0.081	18.502	0.749	0.749	0.000	0.000	0.000	0.000
22	B	86	GLU	-1	-0.854	-0.931	16.075	-18.771	-18.771	0.000	0.000	0.000	0.000
23	B	87	PHE	0	-0.079	-0.025	20.099	0.340	0.340	0.000	0.000	0.000	0.000
24	B	88	SER	0	0.060	0.041	17.991	-0.216	-0.216	0.000	0.000	0.000	0.000
25	B	89	GLU	-1	-0.778	-0.887	18.080	-15.313	-15.313	0.000	0.000	0.000	0.000
26	B	90	GLU	-1	-0.824	-0.909	19.137	-15.504	-15.504	0.000	0.000	0.000	0.000
27	B	91	ASN	0	-0.039	-0.038	16.098	0.095	0.095	0.000	0.000	0.000	0.000
28	B	92	LEU	0	0.015	-0.008	13.133	-0.634	-0.634	0.000	0.000	0.000	0.000
29	B	93	GLU	-1	-0.866	-0.916	16.156	-14.088	-14.088	0.000	0.000	0.000	0.000
30	B	94	PHE	0	0.054	0.034	18.233	0.193	0.193	0.000	0.000	0.000	0.000
31	B	95	TRP	0	0.006	0.005	10.688	-0.151	-0.151	0.000	0.000	0.000	0.000
32	B	96	LEU	0	-0.007	-0.015	14.899	-0.149	-0.149	0.000	0.000	0.000	0.000
33	B	97	ALA	0	0.019	0.020	17.120	0.474	0.474	0.000	0.000	0.000	0.000
34	B	98	CYS	0	-0.046	-0.030	17.328	0.743	0.743	0.000	0.000	0.000	0.000
35	B	99	GLU	-1	-0.832	-0.920	14.037	-18.590	-18.590	0.000	0.000	0.000	0.000
36	B	100	GLU	-1	-0.861	-0.905	17.283	-12.851	-12.851	0.000	0.000	0.000	0.000
37	B	101	PHE	0	-0.014	-0.007	20.786	0.457	0.457	0.000	0.000	0.000	0.000
38	B	102	LYS	1	0.838	0.927	15.149	17.654	17.654	0.000	0.000	0.000	0.000
39	B	103	LYS	1	0.847	0.928	16.475	16.980	16.980	0.000	0.000	0.000	0.000
40	B	104	ILE	0	-0.030	0.007	21.986	0.539	0.539	0.000	0.000	0.000	0.000
41	B	105	ARG	1	0.913	0.937	23.909	11.684	11.684	0.000	0.000	0.000	0.000
42	B	106	SER	0	-0.009	0.009	27.883	0.275	0.275	0.000	0.000	0.000	0.000
43	B	107	ALA	0	0.101	0.034	30.364	-0.195	-0.195	0.000	0.000	0.000	0.000
44	B	108	THR	0	0.012	0.008	31.931	-0.026	-0.026	0.000	0.000	0.000	0.000
45	B	109	LYS	0	-0.025	-0.020	29.587	-0.039	-0.039	0.000	0.000	0.000	0.000
46	B	110	LEU	0	-0.019	0.006	25.424	-0.201	-0.201	0.000	0.000	0.000	0.000
47	B	111	ALA	0	0.014	0.005	28.872	-0.148	-0.148	0.000	0.000	0.000	0.000
48	B	112	SER	0	0.056	0.029	31.456	-0.048	-0.048	0.000	0.000	0.000	0.000
49	B	113	ARG	1	0.805	0.877	23.695	12.276	12.276	0.000	0.000	0.000	0.000
50	B	114	ALA	0	0.011	0.001	26.932	-0.342	-0.342	0.000	0.000	0.000	0.000
51	B	115	HIS	0	0.029	0.007	27.983	-0.068	-0.068	0.000	0.000	0.000	0.000
52	B	116	GLN	0	-0.015	-0.010	29.183	0.126	0.126	0.000	0.000	0.000	0.000
53	B	117	ILE	0	-0.014	0.001	22.863	-0.093	-0.093	0.000	0.000	0.000	0.000
54	B	118	PHE	0	0.020	-0.003	26.011	-0.282	-0.282	0.000	0.000	0.000	0.000
55	B	119	GLU	-1	-0.875	-0.957	27.783	-9.646	-9.646	0.000	0.000	0.000	0.000
56	B	120	GLU	-1	-0.895	-0.935	26.386	-11.635	-11.635	0.000	0.000	0.000	0.000
57	B	121	PHE	0	-0.011	-0.022	22.620	-0.231	-0.231	0.000	0.000	0.000	0.000
58	B	122	ILE	0	-0.042	-0.014	22.450	-0.301	-0.301	0.000	0.000	0.000	0.000
59	B	123	CYS	0	-0.058	-0.020	26.220	0.248	0.248	0.000	0.000	0.000	0.000
60	B	124	SER	0	-0.010	-0.013	29.626	-0.262	-0.262	0.000	0.000	0.000	0.000
61	B	125	GLU	-1	-0.906	-0.954	31.442	-8.807	-8.807	0.000	0.000	0.000	0.000
62	B	126	ALA	0	-0.043	0.002	28.445	0.122	0.122	0.000	0.000	0.000	0.000
63	B	127	PRO	0	-0.062	-0.031	29.255	-0.100	-0.100	0.000	0.000	0.000	0.000
64	B	128	LYS	1	0.777	0.877	24.467	12.217	12.217	0.000	0.000	0.000	0.000
65	B	129	GLU	-1	-0.910	-0.949	24.484	-11.439	-11.439	0.000	0.000	0.000	0.000
66	B	130	VAL	0	-0.004	-0.003	20.391	-0.419	-0.419	0.000	0.000	0.000	0.000
67	B	131	ASN	0	0.001	0.002	20.506	0.618	0.618	0.000	0.000	0.000	0.000
68	B	132	ILE	0	-0.049	-0.035	20.035	-0.926	-0.926	0.000	0.000	0.000	0.000
69	B	133	ASP	-1	-0.812	-0.880	22.311	-12.447	-12.447	0.000	0.000	0.000	0.000
70	B	134	HIS	0	-0.011	-0.027	24.777	0.279	0.279	0.000	0.000	0.000	0.000
71	B	135	GLU	-1	-0.928	-0.949	26.025	-10.764	-10.764	0.000	0.000	0.000	0.000
72	B	136	THR	0	0.004	-0.027	20.872	-0.064	-0.064	0.000	0.000	0.000	0.000
73	B	137	ARG	1	0.910	0.965	24.149	10.352	10.352	0.000	0.000	0.000	0.000
74	B	138	GLU	-1	-0.769	-0.877	26.329	-9.502	-9.502	0.000	0.000	0.000	0.000
75	B	139	LEU	0	-0.017	0.006	23.875	0.233	0.233	0.000	0.000	0.000	0.000
76	B	140	THR	0	-0.033	-0.033	24.009	-0.050	-0.050	0.000	0.000	0.000	0.000
77	B	141	ARG	1	0.858	0.916	26.173	9.566	9.566	0.000	0.000	0.000	0.000
78	B	142	MET	0	-0.034	-0.018	29.878	0.345	0.345	0.000	0.000	0.000	0.000
79	B	143	ASN	0	-0.026	-0.020	24.666	0.516	0.516	0.000	0.000	0.000	0.000
80	B	144	LEU	0	-0.014	-0.012	28.520	0.050	0.050	0.000	0.000	0.000	0.000
81	B	145	GLN	0	-0.098	-0.044	30.585	0.431	0.431	0.000	0.000	0.000	0.000
82	B	146	THR	0	-0.038	-0.023	31.254	0.325	0.325	0.000	0.000	0.000	0.000
83	B	147	ALA	0	0.030	0.031	28.374	-0.249	-0.249	0.000	0.000	0.000	0.000
84	B	148	THR	0	0.016	0.011	25.943	-0.139	-0.139	0.000	0.000	0.000	0.000
85	B	149	ALA	0	-0.001	-0.017	22.538	-0.202	-0.202	0.000	0.000	0.000	0.000
86	B	150	THR	0	0.011	0.004	20.881	-0.382	-0.382	0.000	0.000	0.000	0.000
87	B	151	CYS	0	-0.065	-0.012	21.839	-0.128	-0.128	0.000	0.000	0.000	0.000
88	B	152	PHE	0	0.077	0.039	20.567	0.136	0.136	0.000	0.000	0.000	0.000
89	B	153	ASP	-1	-0.835	-0.913	17.333	-16.001	-16.001	0.000	0.000	0.000	0.000
90	B	154	ALA	0	-0.007	0.001	16.898	-0.889	-0.889	0.000	0.000	0.000	0.000
91	B	155	ALA	0	0.084	0.044	18.041	-0.591	-0.591	0.000	0.000	0.000	0.000
92	B	156	GLN	0	-0.003	-0.004	13.800	0.217	0.217	0.000	0.000	0.000	0.000
93	B	157	GLY	0	0.017	0.008	13.327	-1.401	-1.401	0.000	0.000	0.000	0.000
94	B	158	LYS	1	0.911	0.976	13.628	14.810	14.810	0.000	0.000	0.000	0.000
95	B	159	THR	0	0.002	-0.008	15.581	-0.105	-0.105	0.000	0.000	0.000	0.000
97	B	161	THR	0	-0.012	-0.029	10.801	-2.047	-2.047	0.000	0.000	0.000	0.000
98	B	162	LEU	0	-0.032	-0.004	11.959	-0.695	-0.695	0.000	0.000	0.000	0.000
99	B	163	MET	0	0.020	0.023	11.243	-0.407	-0.407	0.000	0.000	0.000	0.000
100	B	164	GLU	-1	-0.909	-0.959	5.727	-37.970	-37.970	0.000	0.000	0.000	0.000
101	B	165	LYS	0	-0.029	-0.024	8.199	-2.847	-2.847	0.000	0.000	0.000	0.000
102	B	166	ASP	-1	-0.850	-0.898	10.764	-18.237	-18.237	0.000	0.000	0.000	0.000
103	B	167	SER	0	0.084	0.036	12.783	-0.866	-0.866	0.000	0.000	0.000	0.000
105	B	169	PRO	0	-0.023	-0.021	8.552	-1.687	-1.687	0.000	0.000	0.000	0.000
106	B	170	ARG	1	0.762	0.862	9.479	19.692	19.692	0.000	0.000	0.000	0.000
107	B	171	PHE	0	0.041	0.024	8.236	0.281	0.281	0.000	0.000	0.000	0.000
109	B	173	LYS	1	0.875	0.943	8.824	25.175	25.175	0.000	0.000	0.000	0.000
110	B	174	SER	0	-0.029	0.004	12.404	2.386	2.386	0.000	0.000	0.000	0.000
111	B	175	PRO	0	-0.002	-0.020	14.284	-0.677	-0.677	0.000	0.000	0.000	0.000
112	B	176	ALA	0	0.020	0.011	15.513	0.088	0.088	0.000	0.000	0.000	0.000
113	B	177	TYR	0	0.018	0.011	7.329	-1.682	-1.682	0.000	0.000	0.000	0.000
114	B	178	ARG	1	0.940	0.962	12.630	17.587	17.587	0.000	0.000	0.000	0.000
115	B	179	ASP	-1	-0.921	-0.955	14.117	-16.179	-16.179	0.000	0.000	0.000	0.000
116	B	180	LEU	0	0.002	-0.017	13.751	-0.031	-0.031	0.000	0.000	0.000	0.000
117	B	181	ALA	0	-0.043	-0.013	10.945	-0.647	-0.647	0.000	0.000	0.000	0.000
118	B	182	ALA	0	-0.048	-0.022	12.773	0.238	0.238	0.000	0.000	0.000	0.000
119	B	183	GLN	0	-0.104	-0.042	16.146	1.205	1.205	0.000	0.000	0.000	0.000
120	B	184	ALA	-1	-0.969	-0.962	12.761	-20.776	-20.776	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:65:SER)