FMO DATABASE

FMODB ID: LJ919

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

Total energy (hartree)

FMO2-HF: Electronic energy	-984717.584418
FMO2-HF: Nuclear repulsion	937639.693481
FMO2-HF: Total energy	-47077.890936
FMO2-MP2: Total energy	-47215.974573

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.
-51.831	-48.477	24.093	-13.283	-14.164	-0.147

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 : 0.903 / q_NPA : 0.931

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	0.030	0.004	2.448	-2.634	1.626	1.625	-2.134	-3.752	-0.013
4	A	12	GLU	-1	-0.818	-0.890	1.701	-117.622	-118.938	22.470	-11.114	-10.040	-0.134
5	A	13	ARG	1	0.983	0.983	4.755	30.952	31.118	-0.001	-0.018	-0.147	0.000
6	A	14	LEU	0	-0.049	-0.011	7.322	3.335	3.335	0.000	0.000	0.000	0.000
7	A	15	ASP	-1	-0.746	-0.852	9.398	-20.726	-20.726	0.000	0.000	0.000	0.000
8	A	16	ALA	0	-0.002	0.001	11.981	-0.202	-0.202	0.000	0.000	0.000	0.000
9	A	17	TRP	0	0.039	0.021	4.223	-0.289	-0.045	-0.001	-0.017	-0.225	0.000
10	A	18	ARG	1	0.877	0.928	8.848	23.505	23.505	0.000	0.000	0.000	0.000
11	A	19	ASP	-1	-0.729	-0.846	10.653	-19.250	-19.250	0.000	0.000	0.000	0.000
12	A	20	SER	0	-0.035	-0.029	11.462	0.746	0.746	0.000	0.000	0.000	0.000
13	A	21	MET	0	0.007	-0.008	6.490	0.430	0.430	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.888	-0.923	10.865	-18.428	-18.428	0.000	0.000	0.000	0.000
15	A	23	LEU	0	0.003	-0.004	13.803	1.034	1.034	0.000	0.000	0.000	0.000
16	A	24	VAL	0	-0.043	-0.026	12.202	0.938	0.938	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.863	-0.922	12.951	-18.695	-18.695	0.000	0.000	0.000	0.000
18	A	26	MET	0	0.011	0.006	14.637	1.026	1.026	0.000	0.000	0.000	0.000
19	A	27	ILE	0	0.005	0.011	17.524	0.935	0.935	0.000	0.000	0.000	0.000
20	A	28	TYR	0	-0.048	-0.014	14.219	0.566	0.566	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.918	0.953	16.316	18.593	18.593	0.000	0.000	0.000	0.000
22	A	30	LEU	0	-0.008	0.006	20.172	0.733	0.733	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.033	-0.032	20.469	0.389	0.389	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.878	-0.925	19.023	-15.699	-15.699	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.027	-0.003	23.288	0.399	0.399	0.000	0.000	0.000	0.000
26	A	34	PHE	0	0.010	0.003	25.809	0.377	0.377	0.000	0.000	0.000	0.000
27	A	35	PRO	0	0.027	0.012	27.964	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.806	-0.904	27.573	-11.438	-11.438	0.000	0.000	0.000	0.000
29	A	37	GLN	0	-0.057	-0.025	29.553	-0.199	-0.199	0.000	0.000	0.000	0.000
30	A	38	GLU	-1	-0.771	-0.858	27.665	-10.620	-10.620	0.000	0.000	0.000	0.000
31	A	39	ARG	1	0.817	0.909	23.314	12.069	12.069	0.000	0.000	0.000	0.000
32	A	40	TYR	0	-0.036	-0.027	24.387	-0.689	-0.689	0.000	0.000	0.000	0.000
33	A	41	GLY	0	0.025	0.030	26.140	0.046	0.046	0.000	0.000	0.000	0.000
34	A	42	LEU	0	0.009	-0.008	25.328	-0.637	-0.637	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.040	-0.040	23.035	-0.675	-0.675	0.000	0.000	0.000	0.000
36	A	44	ALA	0	0.018	0.019	21.083	-0.835	-0.835	0.000	0.000	0.000	0.000
37	A	45	GLN	0	-0.069	-0.038	20.567	-0.658	-0.658	0.000	0.000	0.000	0.000
38	A	46	LEU	0	0.060	0.034	20.925	-0.691	-0.691	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.796	0.882	16.983	15.458	15.458	0.000	0.000	0.000	0.000
40	A	48	ARG	1	0.949	0.977	16.182	13.488	13.488	0.000	0.000	0.000	0.000
41	A	49	ALA	0	0.001	0.003	16.906	-0.995	-0.995	0.000	0.000	0.000	0.000
42	A	50	ALA	0	0.037	0.005	16.017	-0.695	-0.695	0.000	0.000	0.000	0.000
43	A	51	VAL	0	0.049	0.016	11.104	-1.215	-1.215	0.000	0.000	0.000	0.000
44	A	52	SER	0	0.003	0.022	12.281	-2.245	-2.245	0.000	0.000	0.000	0.000
45	A	53	ILE	0	0.015	0.022	13.745	-0.589	-0.589	0.000	0.000	0.000	0.000
46	A	54	PRO	0	0.027	0.016	8.645	-0.354	-0.354	0.000	0.000	0.000	0.000
47	A	55	SER	0	-0.023	-0.025	8.852	-3.410	-3.410	0.000	0.000	0.000	0.000
48	A	56	ASN	0	-0.025	-0.028	9.886	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	57	ILE	0	-0.033	-0.012	8.587	0.348	0.348	0.000	0.000	0.000	0.000
50	A	58	ALA	0	-0.045	-0.023	5.834	-0.158	-0.158	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.772	-0.876	7.047	-22.684	-22.684	0.000	0.000	0.000	0.000
52	A	60	GLY	0	0.009	-0.001	9.819	1.369	1.369	0.000	0.000	0.000	0.000
53	A	61	ALA	0	-0.052	-0.017	6.546	1.199	1.199	0.000	0.000	0.000	0.000
54	A	62	ALA	0	0.034	0.013	6.547	0.422	0.422	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.805	0.876	7.388	21.789	21.789	0.000	0.000	0.000	0.000
56	A	64	ARG	1	0.808	0.910	7.351	24.161	24.161	0.000	0.000	0.000	0.000
57	A	65	SER	0	0.011	0.005	10.758	1.180	1.180	0.000	0.000	0.000	0.000
58	A	66	THR	0	0.056	0.009	14.505	-0.385	-0.385	0.000	0.000	0.000	0.000
59	A	67	PRO	0	0.017	0.030	17.083	0.431	0.431	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.757	-0.879	15.585	-16.799	-16.799	0.000	0.000	0.000	0.000
61	A	69	TYR	0	0.028	0.029	10.090	-0.780	-0.780	0.000	0.000	0.000	0.000
62	A	70	SER	0	0.025	-0.011	14.037	-0.597	-0.597	0.000	0.000	0.000	0.000
63	A	71	ARG	1	0.801	0.904	16.148	16.578	16.578	0.000	0.000	0.000	0.000
64	A	72	PHE	0	0.057	0.029	13.490	0.376	0.376	0.000	0.000	0.000	0.000
65	A	73	LEU	0	0.002	0.006	12.072	-0.265	-0.265	0.000	0.000	0.000	0.000
66	A	74	SER	0	0.017	-0.006	15.513	0.505	0.505	0.000	0.000	0.000	0.000
67	A	75	ILE	0	-0.024	0.001	17.119	0.510	0.510	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.005	0.013	14.362	0.176	0.176	0.000	0.000	0.000	0.000
69	A	77	ARG	1	0.970	0.980	16.399	13.279	13.279	0.000	0.000	0.000	0.000
70	A	78	GLY	0	-0.005	0.015	19.297	0.728	0.728	0.000	0.000	0.000	0.000
71	A	79	SER	0	0.009	-0.012	17.290	0.767	0.767	0.000	0.000	0.000	0.000
72	A	80	LEU	0	-0.014	-0.002	18.471	0.152	0.152	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.038	-0.022	20.268	0.624	0.624	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.921	-0.947	22.063	-13.885	-13.885	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.013	0.005	19.285	0.411	0.411	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.810	-0.904	22.384	-11.319	-11.319	0.000	0.000	0.000	0.000
77	A	85	THR	0	-0.026	-0.019	25.111	0.593	0.593	0.000	0.000	0.000	0.000
78	A	86	GLN	0	-0.027	-0.030	23.149	0.057	0.057	0.000	0.000	0.000	0.000
79	A	87	VAL	0	0.031	0.016	23.547	0.242	0.242	0.000	0.000	0.000	0.000
80	A	88	GLN	0	-0.035	-0.022	26.366	0.825	0.825	0.000	0.000	0.000	0.000
81	A	89	ILE	0	-0.049	-0.020	29.426	0.409	0.409	0.000	0.000	0.000	0.000
82	A	90	ALA	0	0.035	0.010	27.511	0.281	0.281	0.000	0.000	0.000	0.000
83	A	91	ALA	0	-0.002	0.001	29.558	0.267	0.267	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.834	0.907	31.511	9.611	9.611	0.000	0.000	0.000	0.000
85	A	93	LEU	0	-0.023	0.004	31.743	0.309	0.309	0.000	0.000	0.000	0.000
86	A	94	GLY	0	-0.016	0.001	33.947	0.118	0.118	0.000	0.000	0.000	0.000
87	A	95	TYR	0	-0.078	-0.067	29.086	0.085	0.085	0.000	0.000	0.000	0.000
88	A	96	SER	0	0.007	0.007	27.755	-0.393	-0.393	0.000	0.000	0.000	0.000
89	A	97	ARG	1	0.797	0.871	27.621	11.195	11.195	0.000	0.000	0.000	0.000
90	A	98	SER	0	0.044	0.002	30.240	-0.363	-0.363	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.820	-0.891	29.767	-10.393	-10.393	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.803	-0.865	26.018	-12.099	-12.099	0.000	0.000	0.000	0.000
93	A	101	ASP	-1	-0.817	-0.894	25.857	-11.224	-11.224	0.000	0.000	0.000	0.000
94	A	102	GLN	0	-0.037	-0.036	26.722	-0.295	-0.295	0.000	0.000	0.000	0.000
95	A	103	SER	0	-0.055	-0.043	24.322	-0.102	-0.102	0.000	0.000	0.000	0.000
96	A	104	VAL	0	0.026	0.009	21.544	-0.565	-0.565	0.000	0.000	0.000	0.000
97	A	105	ARG	1	0.823	0.900	22.474	10.521	10.521	0.000	0.000	0.000	0.000
98	A	106	ARG	1	0.974	0.999	24.451	11.475	11.475	0.000	0.000	0.000	0.000
99	A	107	GLN	0	-0.042	-0.022	16.340	0.600	0.600	0.000	0.000	0.000	0.000
100	A	108	VAL	0	-0.015	-0.017	19.999	-0.750	-0.750	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.885	-0.945	21.478	-12.273	-12.273	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.034	-0.007	18.831	0.023	0.023	0.000	0.000	0.000	0.000
103	A	111	VAL	0	0.001	-0.007	15.687	-0.480	-0.480	0.000	0.000	0.000	0.000
104	A	112	PHE	0	0.041	0.010	17.742	-0.318	-0.318	0.000	0.000	0.000	0.000
105	A	113	ALA	0	0.013	0.030	20.214	0.077	0.077	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.768	0.853	15.368	17.257	17.257	0.000	0.000	0.000	0.000
107	A	115	LEU	0	0.008	0.002	14.149	-0.366	-0.366	0.000	0.000	0.000	0.000
108	A	116	THR	0	-0.046	-0.052	16.442	0.296	0.296	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.003	0.011	18.345	0.490	0.490	0.000	0.000	0.000	0.000
110	A	118	LEU	0	-0.008	-0.001	11.737	0.201	0.201	0.000	0.000	0.000	0.000
111	A	119	MET	0	-0.029	-0.012	16.181	0.306	0.306	0.000	0.000	0.000	0.000
112	A	120	ASN	0	-0.020	-0.027	18.156	0.718	0.718	0.000	0.000	0.000	0.000
113	A	121	ALA	0	-0.035	-0.002	17.287	0.548	0.548	0.000	0.000	0.000	0.000
114	A	122	LEU	0	0.013	0.006	13.753	0.405	0.405	0.000	0.000	0.000	0.000
115	A	123	ARG	1	0.886	0.938	17.989	12.269	12.269	0.000	0.000	0.000	0.000
116	A	124	ARG	1	0.946	0.986	21.441	12.676	12.676	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.884	0.963	19.300	12.383	12.383	0.000	0.000	0.000	0.000

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