FMO DATABASE

FMODB ID: LJ5Z9

Calculation Name: 1GO4-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GO4

Chain ID: G

ChEMBL ID:

UniProt ID: Q9Y6D9

Base Structure: X-ray

Registration Date: 2023-06-21

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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-506297.818716
FMO2-HF: Nuclear repulsion	464802.027461
FMO2-HF: Total energy	-41495.791255
FMO2-MP2: Total energy	-41615.142391

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(G:485:SER)

Summations of interaction energy for fragment #1(G:485: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.
-4.992	-2.361	1.23	-1.663	-2.198	0.006

Interaction energy analysis for fragmet #1(G:485:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.015

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	G	487	ALA	0	0.043	0.022	3.745	-2.469	-1.028	-0.015	-0.809	-0.617	0.002
4	G	488	GLU	-1	-0.863	-0.958	6.511	0.538	0.538	0.000	0.000	0.000	0.000
5	G	489	GLN	0	-0.006	-0.015	2.521	-2.194	-1.137	1.246	-0.844	-1.459	0.004
6	G	490	SER	0	0.044	0.032	4.470	-0.660	-0.527	-0.001	-0.010	-0.122	0.000
7	G	491	PHE	0	-0.026	-0.003	5.498	0.121	0.121	0.000	0.000	0.000	0.000
8	G	492	LEU	0	-0.056	-0.037	7.188	-0.006	-0.006	0.000	0.000	0.000	0.000
9	G	493	PHE	0	0.070	0.045	5.752	-0.055	-0.055	0.000	0.000	0.000	0.000
10	G	494	SER	0	-0.003	-0.003	7.746	0.071	0.071	0.000	0.000	0.000	0.000
11	G	495	ARG	1	0.860	0.928	10.519	-0.039	-0.039	0.000	0.000	0.000	0.000
12	G	496	GLU	-1	-0.865	-0.920	9.719	-0.105	-0.105	0.000	0.000	0.000	0.000
13	G	497	GLU	-1	-0.937	-0.973	11.210	-0.286	-0.286	0.000	0.000	0.000	0.000
14	G	498	ALA	0	-0.037	-0.027	12.999	0.028	0.028	0.000	0.000	0.000	0.000
15	G	499	ASP	-1	-0.935	-0.966	15.682	-0.020	-0.020	0.000	0.000	0.000	0.000
16	G	500	THR	0	-0.008	-0.009	15.069	0.011	0.011	0.000	0.000	0.000	0.000
17	G	501	LEU	0	-0.029	-0.025	16.006	0.011	0.011	0.000	0.000	0.000	0.000
18	G	502	ARG	1	0.898	0.960	18.860	0.056	0.056	0.000	0.000	0.000	0.000
19	G	503	LEU	0	0.049	0.022	19.960	0.007	0.007	0.000	0.000	0.000	0.000
20	G	504	LYS	1	0.937	0.986	20.988	0.074	0.074	0.000	0.000	0.000	0.000
21	G	505	VAL	0	-0.019	-0.015	22.755	0.005	0.005	0.000	0.000	0.000	0.000
22	G	506	GLU	-1	-0.888	-0.952	24.892	-0.027	-0.027	0.000	0.000	0.000	0.000
23	G	507	GLU	-1	-0.979	-0.975	25.364	-0.047	-0.047	0.000	0.000	0.000	0.000
24	G	508	LEU	0	-0.032	-0.034	25.261	0.002	0.002	0.000	0.000	0.000	0.000
25	G	509	GLU	-1	-0.973	-0.973	28.641	-0.029	-0.029	0.000	0.000	0.000	0.000
26	G	510	GLY	0	-0.003	-0.003	30.694	0.003	0.003	0.000	0.000	0.000	0.000
27	G	511	GLU	-1	-0.966	-1.001	30.638	-0.038	-0.038	0.000	0.000	0.000	0.000
28	G	512	ARG	1	0.953	0.977	32.688	0.030	0.030	0.000	0.000	0.000	0.000
29	G	513	SER	0	-0.057	-0.026	34.615	0.002	0.002	0.000	0.000	0.000	0.000
30	G	514	ARG	1	0.951	0.982	32.417	0.028	0.028	0.000	0.000	0.000	0.000
31	G	515	LEU	0	0.039	0.023	35.533	0.001	0.001	0.000	0.000	0.000	0.000
32	G	516	GLU	-1	-0.998	-1.008	38.225	-0.020	-0.020	0.000	0.000	0.000	0.000
33	G	517	GLU	-1	-0.964	-0.976	40.636	-0.013	-0.013	0.000	0.000	0.000	0.000
34	G	518	GLU	-1	-0.891	-0.940	39.935	-0.021	-0.021	0.000	0.000	0.000	0.000
35	G	519	LYS	1	0.948	0.973	42.513	0.019	0.019	0.000	0.000	0.000	0.000
36	G	520	ARG	1	0.967	0.985	42.073	0.017	0.017	0.000	0.000	0.000	0.000
37	G	521	MET	0	-0.029	-0.025	46.707	0.001	0.001	0.000	0.000	0.000	0.000
38	G	522	LEU	0	-0.041	-0.009	46.008	0.001	0.001	0.000	0.000	0.000	0.000
39	G	523	GLU	-1	-0.892	-0.966	47.547	-0.014	-0.014	0.000	0.000	0.000	0.000
40	G	524	ALA	0	-0.002	0.008	50.471	0.001	0.001	0.000	0.000	0.000	0.000
41	G	525	GLN	0	-0.124	-0.069	51.956	0.000	0.000	0.000	0.000	0.000	0.000
42	G	526	LEU	0	-0.036	-0.013	51.810	0.000	0.000	0.000	0.000	0.000	0.000
43	G	527	GLU	-1	-0.888	-0.941	54.885	-0.009	-0.009	0.000	0.000	0.000	0.000
44	G	528	ARG	1	0.883	0.946	53.876	0.011	0.011	0.000	0.000	0.000	0.000
45	G	529	ARG	1	0.883	0.961	55.742	0.011	0.011	0.000	0.000	0.000	0.000
46	G	530	ALA	0	0.008	0.016	59.940	0.000	0.000	0.000	0.000	0.000	0.000
47	G	531	LEU	0	-0.053	-0.017	59.613	0.000	0.000	0.000	0.000	0.000	0.000
48	G	532	GLN	0	0.006	-0.019	58.566	0.000	0.000	0.000	0.000	0.000	0.000
49	G	533	GLY	0	-0.012	0.007	57.463	0.000	0.000	0.000	0.000	0.000	0.000
50	G	534	ASP	-1	-0.851	-0.928	53.054	-0.012	-0.012	0.000	0.000	0.000	0.000
51	G	535	TYR	0	-0.094	-0.074	52.588	0.000	0.000	0.000	0.000	0.000	0.000
52	G	536	ASP	-1	-0.766	-0.856	46.829	-0.018	-0.018	0.000	0.000	0.000	0.000
53	G	537	GLN	0	-0.003	0.008	49.947	0.000	0.000	0.000	0.000	0.000	0.000
54	G	538	SER	0	-0.029	-0.004	45.252	0.000	0.000	0.000	0.000	0.000	0.000
55	G	539	ARG	1	0.905	0.950	44.794	0.016	0.016	0.000	0.000	0.000	0.000
56	G	540	THR	0	-0.099	-0.079	47.334	0.001	0.001	0.000	0.000	0.000	0.000
57	G	541	LYS	1	1.008	1.009	51.010	0.012	0.012	0.000	0.000	0.000	0.000
58	G	542	VAL	0	0.045	0.015	54.257	0.000	0.000	0.000	0.000	0.000	0.000
59	G	543	LEU	0	-0.031	-0.015	56.454	0.000	0.000	0.000	0.000	0.000	0.000
60	G	544	HIS	0	-0.002	-0.008	60.299	0.000	0.000	0.000	0.000	0.000	0.000
61	G	545	MET	0	0.026	0.019	63.954	0.000	0.000	0.000	0.000	0.000	0.000
62	G	546	SER	0	0.018	0.009	66.859	0.000	0.000	0.000	0.000	0.000	0.000
63	G	547	LEU	0	0.017	0.023	68.558	0.000	0.000	0.000	0.000	0.000	0.000
64	G	548	ASN	0	-0.003	-0.016	69.245	0.000	0.000	0.000	0.000	0.000	0.000
65	G	549	PRO	0	0.107	0.030	71.826	0.000	0.000	0.000	0.000	0.000	0.000
66	G	550	THR	0	0.059	0.038	71.680	0.000	0.000	0.000	0.000	0.000	0.000
67	G	551	SER	0	-0.071	-0.033	72.057	0.000	0.000	0.000	0.000	0.000	0.000
68	G	552	VAL	0	0.030	0.005	74.066	0.000	0.000	0.000	0.000	0.000	0.000
69	G	553	ALA	0	0.012	0.000	77.056	0.000	0.000	0.000	0.000	0.000	0.000
70	G	554	ARG	1	0.937	0.966	72.424	0.007	0.007	0.000	0.000	0.000	0.000
71	G	555	GLN	0	-0.055	-0.016	78.110	0.000	0.000	0.000	0.000	0.000	0.000
72	G	556	ARG	1	1.014	0.997	79.601	0.005	0.005	0.000	0.000	0.000	0.000
73	G	557	LEU	0	0.073	0.060	80.766	0.000	0.000	0.000	0.000	0.000	0.000
74	G	558	ARG	1	0.926	0.961	75.554	0.006	0.006	0.000	0.000	0.000	0.000
75	G	559	GLU	-1	-0.867	-0.940	83.145	-0.005	-0.005	0.000	0.000	0.000	0.000
76	G	560	ASP	-1	-0.880	-0.929	85.385	-0.005	-0.005	0.000	0.000	0.000	0.000
77	G	561	HIS	0	-0.081	-0.052	85.188	0.000	0.000	0.000	0.000	0.000	0.000
78	G	562	SER	0	-0.099	-0.049	86.655	0.000	0.000	0.000	0.000	0.000	0.000
79	G	563	GLN	0	0.028	0.009	88.539	0.000	0.000	0.000	0.000	0.000	0.000
80	G	564	LEU	0	0.008	0.015	90.941	0.000	0.000	0.000	0.000	0.000	0.000
81	G	565	GLN	0	-0.002	-0.005	90.172	0.000	0.000	0.000	0.000	0.000	0.000
82	G	566	ALA	0	0.022	-0.007	92.349	0.000	0.000	0.000	0.000	0.000	0.000
83	G	567	GLU	-1	-0.905	-0.944	94.314	-0.004	-0.004	0.000	0.000	0.000	0.000
84	G	568	CYS	0	-0.047	-0.025	95.298	0.000	0.000	0.000	0.000	0.000	0.000
85	G	569	GLU	-1	-0.987	-0.992	94.512	-0.004	-0.004	0.000	0.000	0.000	0.000
86	G	570	ARG	1	0.960	0.996	98.107	0.004	0.004	0.000	0.000	0.000	0.000
87	G	571	LEU	0	0.016	0.007	100.441	0.000	0.000	0.000	0.000	0.000	0.000
88	G	572	ARG	1	0.952	0.976	96.673	0.004	0.004	0.000	0.000	0.000	0.000
89	G	573	GLY	0	-0.030	-0.014	102.061	0.000	0.000	0.000	0.000	0.000	0.000
90	G	574	LEU	0	0.021	0.001	103.636	0.000	0.000	0.000	0.000	0.000	0.000
91	G	575	LEU	0	0.091	0.051	105.250	0.000	0.000	0.000	0.000	0.000	0.000
92	G	576	ARG	1	0.922	0.951	103.829	0.004	0.004	0.000	0.000	0.000	0.000
93	G	577	ALA	0	-0.015	-0.002	107.235	0.000	0.000	0.000	0.000	0.000	0.000
94	G	578	MET	0	-0.025	-0.006	109.344	0.000	0.000	0.000	0.000	0.000	0.000
95	G	579	GLU	-1	-0.878	-0.972	109.663	-0.003	-0.003	0.000	0.000	0.000	0.000
96	G	580	ARG	1	0.906	0.957	110.514	0.003	0.003	0.000	0.000	0.000	0.000
97	G	581	GLY	0	-0.025	-0.023	112.826	0.000	0.000	0.000	0.000	0.000	0.000
98	G	582	GLY	0	-0.007	0.006	115.637	0.000	0.000	0.000	0.000	0.000	0.000
99	G	583	THR	0	-0.092	-0.015	113.634	0.000	0.000	0.000	0.000	0.000	0.000
100	G	584	VAL	0	-0.080	-0.029	113.273	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:485:SER)