FMO DATABASE

FMODB ID: 3Q86L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-979328.80117
FMO2-HF: Nuclear repulsion	932251.192707
FMO2-HF: Total energy	-47077.608463
FMO2-MP2: Total energy	-47215.676607

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.
-57.601	-52.741	21.083	-12.3	-13.642	-0.141

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 : 0.904 / q_NPA : 0.935

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	11	HIS	0	0.040	0.004	2.927	-4.355	-0.183	0.692	-1.839	-3.024	-0.010
4	A	12	GLU	-1	-0.825	-0.894	1.738	-117.345	-117.065	20.393	-10.428	-10.246	-0.131
5	A	13	ARG	1	0.949	0.971	4.622	30.194	30.388	-0.001	-0.022	-0.170	0.000
6	A	14	LEU	0	-0.057	-0.020	7.391	3.362	3.362	0.000	0.000	0.000	0.000
7	A	15	ASP	-1	-0.730	-0.854	9.500	-20.666	-20.666	0.000	0.000	0.000	0.000
8	A	16	ALA	0	-0.005	0.006	12.281	-0.144	-0.144	0.000	0.000	0.000	0.000
9	A	17	TRP	0	0.031	0.012	4.445	-0.496	-0.282	-0.001	-0.011	-0.202	0.000
10	A	18	ARG	1	0.894	0.937	8.961	23.240	23.240	0.000	0.000	0.000	0.000
11	A	19	ASP	-1	-0.722	-0.849	10.823	-18.871	-18.871	0.000	0.000	0.000	0.000
12	A	20	SER	0	-0.048	-0.033	11.477	0.530	0.530	0.000	0.000	0.000	0.000
13	A	21	MET	0	0.007	-0.008	6.640	0.245	0.245	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.891	-0.922	10.921	-18.070	-18.070	0.000	0.000	0.000	0.000
15	A	23	LEU	0	0.003	-0.006	13.795	1.064	1.064	0.000	0.000	0.000	0.000
16	A	24	VAL	0	-0.029	-0.022	11.964	0.972	0.972	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.884	-0.930	13.135	-19.089	-19.089	0.000	0.000	0.000	0.000
18	A	26	MET	0	0.015	0.004	14.561	1.016	1.016	0.000	0.000	0.000	0.000
19	A	27	ILE	0	-0.009	0.010	17.141	0.947	0.947	0.000	0.000	0.000	0.000
20	A	28	TYR	0	-0.043	-0.015	14.089	0.762	0.762	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.933	0.963	16.490	18.151	18.151	0.000	0.000	0.000	0.000
22	A	30	LEU	0	0.000	0.011	20.038	0.777	0.777	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.050	-0.054	20.403	0.347	0.347	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.962	-0.981	19.364	-15.126	-15.126	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.012	-0.001	23.530	0.359	0.359	0.000	0.000	0.000	0.000
26	A	34	PHE	0	-0.005	-0.002	25.713	0.382	0.382	0.000	0.000	0.000	0.000
27	A	35	PRO	0	0.026	0.021	27.878	0.043	0.043	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.797	-0.918	27.755	-11.430	-11.430	0.000	0.000	0.000	0.000
29	A	37	GLN	0	-0.102	-0.048	29.691	-0.269	-0.269	0.000	0.000	0.000	0.000
30	A	38	GLU	-1	-0.754	-0.855	27.601	-10.586	-10.586	0.000	0.000	0.000	0.000
31	A	39	ARG	1	0.866	0.950	22.756	12.174	12.174	0.000	0.000	0.000	0.000
32	A	40	TYR	0	-0.034	-0.032	24.046	-0.759	-0.759	0.000	0.000	0.000	0.000
33	A	41	GLY	0	0.011	0.019	25.651	0.050	0.050	0.000	0.000	0.000	0.000
34	A	42	LEU	0	0.045	0.003	25.221	-0.574	-0.574	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.065	-0.019	22.915	-0.747	-0.747	0.000	0.000	0.000	0.000
36	A	44	ALA	0	0.027	0.009	20.776	-0.803	-0.803	0.000	0.000	0.000	0.000
37	A	45	GLN	0	-0.055	-0.030	20.401	-0.597	-0.597	0.000	0.000	0.000	0.000
38	A	46	LEU	0	0.026	0.013	20.900	-0.575	-0.575	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.853	0.922	16.875	15.268	15.268	0.000	0.000	0.000	0.000
40	A	48	ARG	1	0.949	0.982	15.939	13.624	13.624	0.000	0.000	0.000	0.000
41	A	49	ALA	0	0.027	0.018	16.518	-0.926	-0.926	0.000	0.000	0.000	0.000
42	A	50	ALA	0	0.022	-0.001	15.703	-0.726	-0.726	0.000	0.000	0.000	0.000
43	A	51	VAL	0	0.035	0.009	10.791	-1.243	-1.243	0.000	0.000	0.000	0.000
44	A	52	SER	0	-0.022	0.008	11.716	-2.423	-2.423	0.000	0.000	0.000	0.000
45	A	53	ILE	0	0.017	0.011	13.693	-0.586	-0.586	0.000	0.000	0.000	0.000
46	A	54	PRO	0	0.017	0.022	8.675	-0.418	-0.418	0.000	0.000	0.000	0.000
47	A	55	SER	0	-0.030	-0.033	8.837	-3.143	-3.143	0.000	0.000	0.000	0.000
48	A	56	ASN	0	-0.009	-0.012	9.892	-0.363	-0.363	0.000	0.000	0.000	0.000
49	A	57	ILE	0	-0.011	-0.008	8.920	0.473	0.473	0.000	0.000	0.000	0.000
50	A	58	ALA	0	-0.071	-0.046	6.019	0.225	0.225	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.786	-0.884	7.327	-23.519	-23.519	0.000	0.000	0.000	0.000
52	A	60	GLY	0	0.023	0.014	9.887	1.618	1.618	0.000	0.000	0.000	0.000
53	A	61	ALA	0	-0.082	-0.037	6.955	1.340	1.340	0.000	0.000	0.000	0.000
54	A	62	ALA	0	0.038	0.012	6.878	-0.659	-0.659	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.831	0.903	7.838	21.682	21.682	0.000	0.000	0.000	0.000
56	A	64	ARG	1	0.787	0.891	7.306	24.325	24.325	0.000	0.000	0.000	0.000
57	A	65	SER	0	0.027	0.011	11.121	1.131	1.131	0.000	0.000	0.000	0.000
58	A	66	THR	0	0.047	0.013	14.838	-0.240	-0.240	0.000	0.000	0.000	0.000
59	A	67	PRO	0	0.063	0.040	17.009	0.592	0.592	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.820	-0.889	15.717	-17.114	-17.114	0.000	0.000	0.000	0.000
61	A	69	TYR	0	0.054	0.028	10.624	-0.990	-0.990	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.003	-0.026	14.577	-0.462	-0.462	0.000	0.000	0.000	0.000
63	A	71	ARG	1	0.818	0.914	16.780	16.304	16.304	0.000	0.000	0.000	0.000
64	A	72	PHE	0	0.074	0.036	13.621	0.461	0.461	0.000	0.000	0.000	0.000
65	A	73	LEU	0	0.011	0.008	12.456	-0.437	-0.437	0.000	0.000	0.000	0.000
66	A	74	SER	0	-0.002	-0.012	15.855	0.500	0.500	0.000	0.000	0.000	0.000
67	A	75	ILE	0	-0.013	0.004	17.336	0.519	0.519	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.015	0.019	14.717	0.201	0.201	0.000	0.000	0.000	0.000
69	A	77	ARG	1	0.963	0.975	16.763	13.309	13.309	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.000	0.008	19.671	0.602	0.602	0.000	0.000	0.000	0.000
71	A	79	SER	0	0.013	0.009	17.820	0.210	0.210	0.000	0.000	0.000	0.000
72	A	80	LEU	0	-0.006	0.002	18.783	0.175	0.175	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.010	-0.001	20.373	0.548	0.548	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.906	-0.933	21.748	-13.775	-13.775	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.002	-0.007	18.976	0.368	0.368	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.856	-0.937	22.050	-11.454	-11.454	0.000	0.000	0.000	0.000
77	A	85	THR	0	-0.033	-0.025	24.719	0.611	0.611	0.000	0.000	0.000	0.000
78	A	86	GLN	0	-0.031	-0.034	22.874	0.084	0.084	0.000	0.000	0.000	0.000
79	A	87	VAL	0	0.018	0.010	23.099	0.179	0.179	0.000	0.000	0.000	0.000
80	A	88	GLN	0	-0.064	-0.034	25.889	0.774	0.774	0.000	0.000	0.000	0.000
81	A	89	ILE	0	-0.049	-0.016	29.019	0.407	0.407	0.000	0.000	0.000	0.000
82	A	90	ALA	0	0.040	0.016	27.118	0.291	0.291	0.000	0.000	0.000	0.000
83	A	91	ALA	0	-0.002	0.003	29.191	0.279	0.279	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.884	0.933	31.237	9.403	9.403	0.000	0.000	0.000	0.000
85	A	93	LEU	0	-0.042	-0.012	31.391	0.308	0.308	0.000	0.000	0.000	0.000
86	A	94	GLY	0	-0.012	0.009	33.739	0.159	0.159	0.000	0.000	0.000	0.000
87	A	95	TYR	0	-0.080	-0.062	29.039	0.106	0.106	0.000	0.000	0.000	0.000
88	A	96	SER	0	0.011	0.009	27.817	-0.208	-0.208	0.000	0.000	0.000	0.000
89	A	97	ARG	1	0.828	0.898	27.827	11.165	11.165	0.000	0.000	0.000	0.000
90	A	98	SER	0	0.059	0.009	30.141	-0.381	-0.381	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.840	-0.898	29.912	-10.416	-10.416	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.812	-0.888	26.002	-12.045	-12.045	0.000	0.000	0.000	0.000
93	A	101	ASP	-1	-0.868	-0.937	25.815	-11.178	-11.178	0.000	0.000	0.000	0.000
94	A	102	GLN	0	-0.076	-0.061	27.042	-0.186	-0.186	0.000	0.000	0.000	0.000
95	A	103	SER	0	-0.053	-0.036	24.028	-0.203	-0.203	0.000	0.000	0.000	0.000
96	A	104	VAL	0	0.031	0.016	21.522	-0.554	-0.554	0.000	0.000	0.000	0.000
97	A	105	ARG	1	0.911	0.961	22.781	10.379	10.379	0.000	0.000	0.000	0.000
98	A	106	ARG	1	0.999	1.011	24.699	11.323	11.323	0.000	0.000	0.000	0.000
99	A	107	GLN	0	-0.032	-0.013	16.560	0.606	0.606	0.000	0.000	0.000	0.000
100	A	108	VAL	0	-0.010	-0.012	19.962	-0.858	-0.858	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.892	-0.945	21.539	-12.254	-12.254	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.047	-0.018	18.792	0.044	0.044	0.000	0.000	0.000	0.000
103	A	111	VAL	0	0.004	-0.010	16.025	-0.463	-0.463	0.000	0.000	0.000	0.000
104	A	112	PHE	0	0.021	0.002	18.012	-0.269	-0.269	0.000	0.000	0.000	0.000
105	A	113	ALA	0	0.009	0.016	20.530	0.081	0.081	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.763	0.854	15.722	17.207	17.207	0.000	0.000	0.000	0.000
107	A	115	LEU	0	0.018	0.011	14.659	-0.447	-0.447	0.000	0.000	0.000	0.000
108	A	116	THR	0	-0.042	-0.035	16.934	0.266	0.266	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.006	0.006	18.877	0.389	0.389	0.000	0.000	0.000	0.000
110	A	118	LEU	0	-0.010	0.005	12.244	0.075	0.075	0.000	0.000	0.000	0.000
111	A	119	MET	0	-0.017	-0.013	16.623	0.276	0.276	0.000	0.000	0.000	0.000
112	A	120	ASN	0	-0.037	-0.039	18.494	0.590	0.590	0.000	0.000	0.000	0.000
113	A	121	ALA	0	-0.038	-0.014	17.983	0.570	0.570	0.000	0.000	0.000	0.000
114	A	122	LEU	0	0.009	0.011	14.034	0.189	0.189	0.000	0.000	0.000	0.000
115	A	123	ARG	1	0.897	0.947	18.300	12.198	12.198	0.000	0.000	0.000	0.000
116	A	124	ARG	1	0.953	0.987	21.844	12.478	12.478	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.909	0.981	19.078	12.314	12.314	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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