FMO DATABASE

FMODB ID: 6NY7Z

Calculation Name: 1GO3-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GO3

Chain ID: F

ChEMBL ID:

UniProt ID: Q57840

Base Structure: X-ray

Registration Date: 2023-06-22

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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-799138.654972
FMO2-HF: Nuclear repulsion	756130.32053
FMO2-HF: Total energy	-43008.334442
FMO2-MP2: Total energy	-43134.374786

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(F:1:MET)

Summations of interaction energy for fragment #1(F:1:MET)

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.
-6.77	-1.361	3.189	-3.496	-5.1	-0.027

Interaction energy analysis for fragmet #1(F:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.007

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	F	3	GLY	0	0.036	0.027	3.804	-1.038	1.631	-0.003	-1.227	-1.438	0.004
4	F	4	LYS	1	0.940	0.952	2.442	-4.969	-3.367	2.766	-1.885	-2.482	-0.028
5	F	5	LYS	1	0.986	0.979	3.120	0.135	1.154	0.426	-0.378	-1.068	-0.003
6	F	6	ILE	0	0.034	0.039	4.213	0.016	0.135	0.000	-0.006	-0.112	0.000
7	F	7	LEU	0	-0.055	-0.043	6.862	0.337	0.337	0.000	0.000	0.000	0.000
8	F	8	GLY	0	0.023	0.010	10.033	0.187	0.187	0.000	0.000	0.000	0.000
9	F	9	GLU	-1	-0.929	-0.944	11.948	-0.742	-0.742	0.000	0.000	0.000	0.000
10	F	10	ARG	1	0.846	0.903	13.837	0.505	0.505	0.000	0.000	0.000	0.000
11	F	11	TYR	0	-0.049	-0.030	15.137	-0.005	-0.005	0.000	0.000	0.000	0.000
12	F	12	VAL	0	-0.033	-0.020	18.959	0.014	0.014	0.000	0.000	0.000	0.000
13	F	13	THR	0	0.073	0.037	21.337	-0.001	-0.001	0.000	0.000	0.000	0.000
14	F	14	VAL	0	0.007	-0.010	23.784	-0.034	-0.034	0.000	0.000	0.000	0.000
15	F	15	SER	0	0.006	-0.029	24.851	-0.012	-0.012	0.000	0.000	0.000	0.000
16	F	16	GLU	-1	-0.768	-0.850	23.075	-0.400	-0.400	0.000	0.000	0.000	0.000
17	F	17	ALA	0	-0.019	-0.009	21.020	-0.027	-0.027	0.000	0.000	0.000	0.000
18	F	18	ALA	0	0.017	0.008	22.491	-0.027	-0.027	0.000	0.000	0.000	0.000
19	F	19	GLU	-1	-0.818	-0.886	25.104	-0.337	-0.337	0.000	0.000	0.000	0.000
20	F	20	ILE	0	-0.029	-0.018	19.701	-0.018	-0.018	0.000	0.000	0.000	0.000
21	F	21	MET	0	-0.021	-0.021	19.492	-0.060	-0.060	0.000	0.000	0.000	0.000
22	F	22	TYR	0	0.000	0.013	22.285	0.005	0.005	0.000	0.000	0.000	0.000
23	F	23	ASN	0	0.014	-0.004	24.070	0.023	0.023	0.000	0.000	0.000	0.000
24	F	24	ARG	1	0.771	0.887	18.351	0.563	0.563	0.000	0.000	0.000	0.000
25	F	25	ALA	0	-0.022	-0.017	22.229	-0.009	-0.009	0.000	0.000	0.000	0.000
26	F	26	GLN	0	-0.038	-0.010	24.617	0.040	0.040	0.000	0.000	0.000	0.000
27	F	27	ILE	0	-0.051	-0.020	20.818	0.007	0.007	0.000	0.000	0.000	0.000
28	F	28	GLY	0	0.000	-0.004	23.070	-0.011	-0.011	0.000	0.000	0.000	0.000
29	F	29	GLU	-1	-0.932	-0.947	23.857	-0.303	-0.303	0.000	0.000	0.000	0.000
30	F	30	LEU	0	-0.029	0.000	20.917	-0.050	-0.050	0.000	0.000	0.000	0.000
31	F	31	SER	0	0.031	0.015	17.429	0.037	0.037	0.000	0.000	0.000	0.000
32	F	32	TYR	0	0.084	0.023	20.312	0.012	0.012	0.000	0.000	0.000	0.000
33	F	33	GLU	-1	-0.894	-0.953	16.274	-0.366	-0.366	0.000	0.000	0.000	0.000
34	F	34	GLN	0	0.017	0.010	15.732	0.040	0.040	0.000	0.000	0.000	0.000
35	F	35	GLY	0	0.041	0.024	19.492	0.009	0.009	0.000	0.000	0.000	0.000
36	F	36	CYS	0	-0.044	-0.025	21.697	0.030	0.030	0.000	0.000	0.000	0.000
37	F	37	ALA	0	0.004	0.005	19.388	0.017	0.017	0.000	0.000	0.000	0.000
38	F	38	LEU	0	-0.002	0.002	21.522	0.011	0.011	0.000	0.000	0.000	0.000
39	F	39	ASP	-1	-0.843	-0.907	24.100	-0.176	-0.176	0.000	0.000	0.000	0.000
40	F	40	TYR	0	0.009	0.001	23.073	0.010	0.010	0.000	0.000	0.000	0.000
41	F	41	LEU	0	-0.021	-0.026	20.889	0.011	0.011	0.000	0.000	0.000	0.000
42	F	42	GLN	0	-0.010	-0.018	25.405	0.008	0.008	0.000	0.000	0.000	0.000
43	F	43	LYS	1	0.779	0.885	28.734	0.189	0.189	0.000	0.000	0.000	0.000
44	F	44	PHE	0	-0.049	-0.029	27.423	0.018	0.018	0.000	0.000	0.000	0.000
45	F	45	ALA	0	-0.012	0.025	28.285	0.000	0.000	0.000	0.000	0.000	0.000
46	F	46	LYS	1	0.870	0.925	29.690	0.142	0.142	0.000	0.000	0.000	0.000
47	F	47	LEU	0	0.028	0.025	31.995	0.010	0.010	0.000	0.000	0.000	0.000
48	F	48	ASP	-1	-0.805	-0.875	31.654	-0.213	-0.213	0.000	0.000	0.000	0.000
49	F	49	LYS	1	0.835	0.870	26.259	0.328	0.328	0.000	0.000	0.000	0.000
50	F	50	GLU	-1	-0.924	-0.963	29.823	-0.198	-0.198	0.000	0.000	0.000	0.000
51	F	51	GLU	-1	-0.775	-0.887	32.034	-0.160	-0.160	0.000	0.000	0.000	0.000
52	F	52	ALA	0	-0.007	0.002	29.028	0.004	0.004	0.000	0.000	0.000	0.000
53	F	53	LYS	1	0.822	0.888	24.468	0.343	0.343	0.000	0.000	0.000	0.000
54	F	54	LYS	1	0.833	0.919	28.921	0.171	0.171	0.000	0.000	0.000	0.000
55	F	55	LEU	0	0.019	0.030	31.756	0.008	0.008	0.000	0.000	0.000	0.000
56	F	56	VAL	0	-0.026	-0.031	25.657	0.006	0.006	0.000	0.000	0.000	0.000
57	F	57	GLU	-1	-0.941	-0.968	28.720	-0.216	-0.216	0.000	0.000	0.000	0.000
58	F	58	GLU	-1	-0.773	-0.843	30.224	-0.118	-0.118	0.000	0.000	0.000	0.000
59	F	59	LEU	0	-0.006	-0.007	30.421	0.010	0.010	0.000	0.000	0.000	0.000
60	F	60	ILE	0	-0.015	-0.015	25.583	0.006	0.006	0.000	0.000	0.000	0.000
61	F	61	SER	0	-0.090	-0.045	29.664	0.007	0.007	0.000	0.000	0.000	0.000
62	F	62	LEU	0	-0.068	-0.021	32.775	0.008	0.008	0.000	0.000	0.000	0.000
63	F	63	GLY	0	-0.044	-0.014	30.871	0.010	0.010	0.000	0.000	0.000	0.000
64	F	64	ILE	0	-0.059	-0.014	28.441	0.005	0.005	0.000	0.000	0.000	0.000
65	F	65	ASP	-1	-0.814	-0.879	24.230	-0.145	-0.145	0.000	0.000	0.000	0.000
66	F	66	GLU	-1	-0.756	-0.902	19.873	-0.354	-0.354	0.000	0.000	0.000	0.000
67	F	67	LYS	1	0.872	0.943	17.256	0.205	0.205	0.000	0.000	0.000	0.000
68	F	68	THR	0	-0.022	-0.037	22.510	0.004	0.004	0.000	0.000	0.000	0.000
69	F	69	ALA	0	0.035	0.035	26.130	0.004	0.004	0.000	0.000	0.000	0.000
70	F	70	VAL	0	-0.008	-0.006	22.517	-0.001	-0.001	0.000	0.000	0.000	0.000
71	F	71	LYS	1	0.827	0.904	23.529	0.200	0.200	0.000	0.000	0.000	0.000
72	F	72	ILE	0	0.038	0.010	26.640	0.007	0.007	0.000	0.000	0.000	0.000
73	F	73	ALA	0	0.023	0.012	28.281	0.006	0.006	0.000	0.000	0.000	0.000
74	F	74	ASP	-1	-0.834	-0.898	25.198	-0.243	-0.243	0.000	0.000	0.000	0.000
75	F	75	ILE	0	-0.071	-0.047	28.779	0.004	0.004	0.000	0.000	0.000	0.000
76	F	76	LEU	0	-0.026	0.005	31.375	0.006	0.006	0.000	0.000	0.000	0.000
77	F	77	PRO	0	-0.042	-0.017	33.306	0.005	0.005	0.000	0.000	0.000	0.000
78	F	78	GLU	-1	-0.924	-0.971	36.176	-0.089	-0.089	0.000	0.000	0.000	0.000
79	F	79	ASP	-1	-0.884	-0.946	39.424	-0.054	-0.054	0.000	0.000	0.000	0.000
80	F	80	LEU	0	0.028	-0.008	39.025	-0.002	-0.002	0.000	0.000	0.000	0.000
81	F	81	ASP	-1	-0.861	-0.919	38.475	-0.037	-0.037	0.000	0.000	0.000	0.000
82	F	82	ASP	-1	-0.810	-0.883	35.776	-0.078	-0.078	0.000	0.000	0.000	0.000
83	F	83	LEU	0	-0.036	-0.025	33.892	-0.005	-0.005	0.000	0.000	0.000	0.000
84	F	84	ARG	1	0.826	0.903	33.821	0.037	0.037	0.000	0.000	0.000	0.000
85	F	85	ALA	0	-0.055	-0.013	33.002	0.005	0.005	0.000	0.000	0.000	0.000
86	F	86	ILE	0	-0.042	-0.017	28.826	-0.001	-0.001	0.000	0.000	0.000	0.000
87	F	87	TYR	0	-0.034	-0.025	29.216	-0.004	-0.004	0.000	0.000	0.000	0.000
88	F	88	TYR	0	0.057	0.018	28.055	0.016	0.016	0.000	0.000	0.000	0.000
89	F	89	LYS	1	0.825	0.904	29.573	-0.015	-0.015	0.000	0.000	0.000	0.000
90	F	90	ARG	1	0.835	0.914	26.889	0.082	0.082	0.000	0.000	0.000	0.000
91	F	91	GLU	-1	-0.892	-0.929	31.826	-0.020	-0.020	0.000	0.000	0.000	0.000
92	F	92	LEU	0	-0.030	-0.022	34.228	-0.007	-0.007	0.000	0.000	0.000	0.000
93	F	93	PRO	0	0.003	0.003	33.458	0.004	0.004	0.000	0.000	0.000	0.000
94	F	94	GLU	-1	-0.905	-0.953	35.968	-0.033	-0.033	0.000	0.000	0.000	0.000
95	F	95	ASN	0	-0.080	-0.051	35.397	0.003	0.003	0.000	0.000	0.000	0.000
96	F	96	ALA	0	-0.003	-0.001	37.590	-0.006	-0.006	0.000	0.000	0.000	0.000
97	F	97	GLU	-1	-0.845	-0.955	38.628	-0.062	-0.062	0.000	0.000	0.000	0.000
98	F	98	GLU	-1	-0.881	-0.932	38.584	-0.085	-0.085	0.000	0.000	0.000	0.000
99	F	99	ILE	0	0.001	-0.001	33.954	-0.007	-0.007	0.000	0.000	0.000	0.000
100	F	100	LEU	0	-0.014	0.001	37.230	-0.007	-0.007	0.000	0.000	0.000	0.000
101	F	101	GLU	-1	-0.844	-0.878	39.361	-0.076	-0.076	0.000	0.000	0.000	0.000
102	F	102	ILE	0	0.011	-0.004	35.912	-0.003	-0.003	0.000	0.000	0.000	0.000
103	F	103	VAL	0	0.007	0.014	34.663	-0.007	-0.007	0.000	0.000	0.000	0.000
104	F	104	ARG	1	0.748	0.850	37.321	0.073	0.073	0.000	0.000	0.000	0.000
105	F	105	LYS	1	0.826	0.884	38.572	0.121	0.121	0.000	0.000	0.000	0.000
106	F	106	TYR	0	-0.075	-0.042	35.291	-0.009	-0.009	0.000	0.000	0.000	0.000
107	F	107	ILE	0	-0.093	-0.035	38.729	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:1:MET)