FMO DATABASE

FMODB ID: J3719

Calculation Name: 2GSC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GSC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PD29

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	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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-976444.935963
FMO2-HF: Nuclear repulsion	929367.950756
FMO2-HF: Total energy	-47076.985208
FMO2-MP2: Total energy	-47215.005925

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:9:ARG)

Summations of interaction energy for fragment #1(A:9:ARG)

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.
-37.813	-25.647	6.387	-8.341	-10.213	-0.094

Interaction energy analysis for fragmet #1(A:9:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.953 / q_NPA : 0.971

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

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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	11	HIS	0	0.073	0.003	2.853	-5.716	-1.357	0.976	-1.899	-3.437	-0.012
4	A	12	GLU	-1	-0.866	-0.920	2.058	-94.229	-86.618	5.412	-6.419	-6.604	-0.082
5	A	13	ARG	1	0.926	0.960	4.481	30.653	30.849	-0.001	-0.023	-0.172	0.000
6	A	14	LEU	0	-0.057	-0.018	7.274	3.121	3.121	0.000	0.000	0.000	0.000
7	A	15	ASP	-1	-0.796	-0.902	9.387	-20.130	-20.130	0.000	0.000	0.000	0.000
8	A	16	ALA	0	-0.013	-0.008	12.194	-0.136	-0.136	0.000	0.000	0.000	0.000
9	A	17	TRP	0	0.013	0.011	5.114	-0.160	-0.160	0.000	0.000	0.000	0.000
10	A	18	ARG	1	0.981	0.986	8.933	23.071	23.071	0.000	0.000	0.000	0.000
11	A	19	ASP	-1	-0.734	-0.869	10.810	-18.395	-18.395	0.000	0.000	0.000	0.000
12	A	20	SER	0	-0.072	-0.040	11.558	0.574	0.574	0.000	0.000	0.000	0.000
13	A	21	MET	0	0.012	-0.009	7.318	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.923	-0.941	11.234	-17.487	-17.487	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.001	-0.014	14.240	1.045	1.045	0.000	0.000	0.000	0.000
16	A	24	VAL	0	-0.032	-0.024	12.005	0.908	0.908	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.892	-0.934	13.581	-19.304	-19.304	0.000	0.000	0.000	0.000
18	A	26	MET	0	0.008	0.000	15.031	0.951	0.951	0.000	0.000	0.000	0.000
19	A	27	ILE	0	-0.005	0.012	17.349	0.908	0.908	0.000	0.000	0.000	0.000
20	A	28	TYR	0	-0.047	-0.033	13.825	0.868	0.868	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.921	0.959	17.109	17.409	17.409	0.000	0.000	0.000	0.000
22	A	30	LEU	0	-0.006	0.012	20.546	0.748	0.748	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.059	-0.048	20.814	0.305	0.305	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.987	-0.987	20.230	-14.513	-14.513	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.027	-0.006	23.992	0.370	0.370	0.000	0.000	0.000	0.000
26	A	34	PHE	0	-0.015	-0.010	26.280	0.345	0.345	0.000	0.000	0.000	0.000
27	A	35	PRO	0	0.017	0.019	28.236	0.044	0.044	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.855	-0.949	28.698	-11.058	-11.058	0.000	0.000	0.000	0.000
29	A	37	GLN	0	-0.097	-0.044	29.958	-0.292	-0.292	0.000	0.000	0.000	0.000
30	A	38	GLU	-1	-0.764	-0.877	27.877	-10.451	-10.451	0.000	0.000	0.000	0.000
31	A	39	ARG	1	0.948	0.977	20.970	12.863	12.863	0.000	0.000	0.000	0.000
32	A	40	TYR	0	-0.057	-0.041	24.196	-0.768	-0.768	0.000	0.000	0.000	0.000
33	A	41	GLY	0	0.001	0.015	25.743	0.039	0.039	0.000	0.000	0.000	0.000
34	A	42	LEU	0	0.052	0.005	25.249	-0.568	-0.568	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.057	-0.004	23.275	-0.766	-0.766	0.000	0.000	0.000	0.000
36	A	44	ALA	0	0.019	0.003	20.861	-0.786	-0.786	0.000	0.000	0.000	0.000
37	A	45	GLN	0	-0.053	-0.032	20.395	-0.567	-0.567	0.000	0.000	0.000	0.000
38	A	46	LEU	0	0.026	0.013	20.847	-0.575	-0.575	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.898	0.947	16.956	14.962	14.962	0.000	0.000	0.000	0.000
40	A	48	ARG	1	0.943	0.978	15.953	13.747	13.747	0.000	0.000	0.000	0.000
41	A	49	ALA	0	0.040	0.025	16.339	-0.908	-0.908	0.000	0.000	0.000	0.000
42	A	50	ALA	0	0.020	0.000	15.721	-0.709	-0.709	0.000	0.000	0.000	0.000
43	A	51	VAL	0	0.034	0.009	10.772	-1.202	-1.202	0.000	0.000	0.000	0.000
44	A	52	SER	0	-0.026	-0.005	11.503	-2.391	-2.391	0.000	0.000	0.000	0.000
45	A	53	ILE	0	0.025	0.015	13.306	-0.602	-0.602	0.000	0.000	0.000	0.000
46	A	54	PRO	0	0.013	0.015	8.559	-0.565	-0.565	0.000	0.000	0.000	0.000
47	A	55	SER	0	-0.042	-0.039	8.362	-3.161	-3.161	0.000	0.000	0.000	0.000
48	A	56	ASN	0	0.018	0.004	9.433	-0.714	-0.714	0.000	0.000	0.000	0.000
49	A	57	ILE	0	-0.001	-0.003	8.601	0.447	0.447	0.000	0.000	0.000	0.000
50	A	58	ALA	0	-0.079	-0.053	5.852	0.115	0.115	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.892	-0.945	7.266	-24.636	-24.636	0.000	0.000	0.000	0.000
52	A	60	GLY	0	-0.002	0.001	9.526	1.604	1.604	0.000	0.000	0.000	0.000
53	A	61	ALA	0	-0.082	-0.032	6.849	1.293	1.293	0.000	0.000	0.000	0.000
54	A	62	ALA	0	0.043	0.015	6.867	-0.691	-0.691	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.906	0.952	7.830	21.019	21.019	0.000	0.000	0.000	0.000
56	A	64	ARG	1	0.787	0.887	7.289	24.463	24.463	0.000	0.000	0.000	0.000
57	A	65	SER	0	0.019	0.009	11.129	1.062	1.062	0.000	0.000	0.000	0.000
58	A	66	THR	0	0.037	0.008	14.845	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	67	PRO	0	0.054	0.033	17.065	0.575	0.575	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.898	-0.926	15.557	-17.235	-17.235	0.000	0.000	0.000	0.000
61	A	69	TYR	0	0.090	0.035	10.686	-0.804	-0.804	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.005	-0.027	14.564	-0.411	-0.411	0.000	0.000	0.000	0.000
63	A	71	ARG	1	0.938	0.975	17.603	15.733	15.733	0.000	0.000	0.000	0.000
64	A	72	PHE	0	0.046	0.026	13.677	0.446	0.446	0.000	0.000	0.000	0.000
65	A	73	LEU	0	0.004	0.006	12.392	-0.411	-0.411	0.000	0.000	0.000	0.000
66	A	74	SER	0	-0.034	-0.020	15.878	0.432	0.432	0.000	0.000	0.000	0.000
67	A	75	ILE	0	0.013	0.010	17.354	0.516	0.516	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.019	0.017	14.735	0.218	0.218	0.000	0.000	0.000	0.000
69	A	77	ARG	1	0.954	0.971	16.786	13.225	13.225	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.005	0.004	19.673	0.596	0.596	0.000	0.000	0.000	0.000
71	A	79	SER	0	0.029	0.029	17.530	0.218	0.218	0.000	0.000	0.000	0.000
72	A	80	LEU	0	0.002	0.007	18.927	0.175	0.175	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.016	0.000	20.194	0.567	0.567	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.928	-0.954	21.297	-13.671	-13.671	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.000	-0.011	18.892	0.330	0.330	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.890	-0.949	21.989	-11.365	-11.365	0.000	0.000	0.000	0.000
77	A	85	THR	0	-0.018	-0.008	24.692	0.610	0.610	0.000	0.000	0.000	0.000
78	A	86	GLN	0	-0.019	-0.030	23.020	0.078	0.078	0.000	0.000	0.000	0.000
79	A	87	VAL	0	0.028	0.016	23.180	0.164	0.164	0.000	0.000	0.000	0.000
80	A	88	GLN	0	-0.058	-0.027	25.995	0.746	0.746	0.000	0.000	0.000	0.000
81	A	89	ILE	0	-0.048	-0.013	28.880	0.397	0.397	0.000	0.000	0.000	0.000
82	A	90	ALA	0	0.036	0.011	27.246	0.287	0.287	0.000	0.000	0.000	0.000
83	A	91	ALA	0	-0.004	0.009	29.361	0.276	0.276	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.883	0.928	31.442	9.207	9.207	0.000	0.000	0.000	0.000
85	A	93	LEU	0	-0.043	-0.015	31.514	0.297	0.297	0.000	0.000	0.000	0.000
86	A	94	GLY	0	-0.007	0.014	33.969	0.154	0.154	0.000	0.000	0.000	0.000
87	A	95	TYR	0	-0.041	-0.025	29.579	0.092	0.092	0.000	0.000	0.000	0.000
88	A	96	SER	0	0.001	0.004	28.334	-0.183	-0.183	0.000	0.000	0.000	0.000
89	A	97	ARG	1	0.987	1.010	28.964	10.846	10.846	0.000	0.000	0.000	0.000
90	A	98	SER	0	0.043	0.004	30.527	-0.373	-0.373	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.889	-0.945	30.444	-10.233	-10.233	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.881	-0.935	26.336	-11.738	-11.738	0.000	0.000	0.000	0.000
93	A	101	ASP	-1	-0.949	-0.979	26.172	-11.119	-11.119	0.000	0.000	0.000	0.000
94	A	102	GLN	0	-0.066	-0.050	27.306	-0.134	-0.134	0.000	0.000	0.000	0.000
95	A	103	SER	0	-0.045	-0.031	24.368	-0.197	-0.197	0.000	0.000	0.000	0.000
96	A	104	VAL	0	0.046	0.019	21.593	-0.555	-0.555	0.000	0.000	0.000	0.000
97	A	105	ARG	1	0.973	0.992	23.007	10.177	10.177	0.000	0.000	0.000	0.000
98	A	106	ARG	1	0.999	1.004	25.011	11.022	11.022	0.000	0.000	0.000	0.000
99	A	107	GLN	0	0.004	0.009	17.014	0.442	0.442	0.000	0.000	0.000	0.000
100	A	108	VAL	0	0.003	-0.004	20.269	-0.840	-0.840	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.895	-0.948	21.585	-12.131	-12.131	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.049	-0.019	18.761	0.001	0.001	0.000	0.000	0.000	0.000
103	A	111	VAL	0	0.007	-0.007	15.957	-0.453	-0.453	0.000	0.000	0.000	0.000
104	A	112	PHE	0	0.008	-0.004	17.948	-0.267	-0.267	0.000	0.000	0.000	0.000
105	A	113	ALA	0	0.003	0.002	20.471	0.066	0.066	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.799	0.903	15.695	16.728	16.728	0.000	0.000	0.000	0.000
107	A	115	LEU	0	0.017	0.014	14.750	-0.452	-0.452	0.000	0.000	0.000	0.000
108	A	116	THR	0	-0.057	-0.030	16.881	0.269	0.269	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.016	0.017	18.792	0.353	0.353	0.000	0.000	0.000	0.000
110	A	118	LEU	0	-0.004	0.006	12.222	0.086	0.086	0.000	0.000	0.000	0.000
111	A	119	MET	0	-0.021	-0.016	16.568	0.224	0.224	0.000	0.000	0.000	0.000
112	A	120	ASN	0	-0.036	-0.035	18.470	0.447	0.447	0.000	0.000	0.000	0.000
113	A	121	ALA	0	-0.042	-0.019	17.958	0.559	0.559	0.000	0.000	0.000	0.000
114	A	122	LEU	0	0.009	0.012	14.192	0.175	0.175	0.000	0.000	0.000	0.000
115	A	123	ARG	1	0.905	0.949	18.285	12.096	12.096	0.000	0.000	0.000	0.000
116	A	124	ARG	1	0.945	0.984	21.829	12.334	12.334	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.932	0.996	19.066	12.268	12.268	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ARG)