FMO DATABASE

FMODB ID: 9G542

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

Total energy (hartree)

FMO2-HF: Electronic energy	-507008.59686
FMO2-HF: Nuclear repulsion	465511.665704
FMO2-HF: Total energy	-41496.931157
FMO2-MP2: Total energy	-41616.22817

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.
-4.152	-1.596	1.107	-1.598	-2.065	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 : 0.027 / q_NPA : -0.003

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	0.058	0.038	3.754	-1.582	-0.170	-0.014	-0.795	-0.603	0.002
4	G	488	GLU	-1	-0.871	-0.961	6.521	-0.701	-0.701	0.000	0.000	0.000	0.000
5	G	489	GLN	0	-0.002	-0.011	2.488	-1.712	-0.689	1.122	-0.793	-1.352	0.004
6	G	490	SER	0	0.033	0.020	4.469	-0.603	-0.482	-0.001	-0.010	-0.110	0.000
7	G	491	PHE	0	-0.014	0.009	5.501	0.360	0.360	0.000	0.000	0.000	0.000
8	G	492	LEU	0	-0.065	-0.036	7.187	0.111	0.111	0.000	0.000	0.000	0.000
9	G	493	PHE	0	0.058	0.037	5.778	0.011	0.011	0.000	0.000	0.000	0.000
10	G	494	SER	0	-0.010	-0.012	7.742	0.131	0.131	0.000	0.000	0.000	0.000
11	G	495	ARG	1	0.884	0.941	10.517	0.308	0.308	0.000	0.000	0.000	0.000
12	G	496	GLU	-1	-0.899	-0.938	9.790	-0.132	-0.132	0.000	0.000	0.000	0.000
13	G	497	GLU	-1	-0.911	-0.963	11.193	-0.538	-0.538	0.000	0.000	0.000	0.000
14	G	498	ALA	0	-0.030	-0.024	12.993	0.058	0.058	0.000	0.000	0.000	0.000
15	G	499	ASP	-1	-0.834	-0.909	15.662	-0.137	-0.137	0.000	0.000	0.000	0.000
16	G	500	THR	0	-0.024	-0.011	14.999	0.041	0.041	0.000	0.000	0.000	0.000
17	G	501	LEU	0	-0.029	-0.023	15.940	0.029	0.029	0.000	0.000	0.000	0.000
18	G	502	ARG	1	0.799	0.894	18.574	0.192	0.192	0.000	0.000	0.000	0.000
19	G	503	LEU	0	0.049	0.026	19.882	0.017	0.017	0.000	0.000	0.000	0.000
20	G	504	LYS	1	0.839	0.916	21.005	0.097	0.097	0.000	0.000	0.000	0.000
21	G	505	VAL	0	-0.009	-0.012	22.783	0.013	0.013	0.000	0.000	0.000	0.000
22	G	506	GLU	-1	-0.897	-0.954	24.886	-0.089	-0.089	0.000	0.000	0.000	0.000
23	G	507	GLU	-1	-0.867	-0.904	25.364	-0.056	-0.056	0.000	0.000	0.000	0.000
24	G	508	LEU	0	-0.036	-0.039	25.088	0.007	0.007	0.000	0.000	0.000	0.000
25	G	509	GLU	-1	-0.834	-0.891	28.633	-0.086	-0.086	0.000	0.000	0.000	0.000
26	G	510	GLY	0	0.011	0.010	30.690	0.006	0.006	0.000	0.000	0.000	0.000
27	G	511	GLU	-1	-0.899	-0.951	30.828	-0.043	-0.043	0.000	0.000	0.000	0.000
28	G	512	ARG	1	0.792	0.880	32.008	0.082	0.082	0.000	0.000	0.000	0.000
29	G	513	SER	0	-0.015	-0.011	34.608	0.003	0.003	0.000	0.000	0.000	0.000
30	G	514	ARG	1	0.813	0.907	31.853	0.046	0.046	0.000	0.000	0.000	0.000
31	G	515	LEU	0	0.037	0.023	35.217	0.002	0.002	0.000	0.000	0.000	0.000
32	G	516	GLU	-1	-0.878	-0.939	37.541	-0.055	-0.055	0.000	0.000	0.000	0.000
33	G	517	GLU	-1	-0.977	-0.978	40.628	-0.030	-0.030	0.000	0.000	0.000	0.000
34	G	518	GLU	-1	-0.904	-0.948	40.092	-0.028	-0.028	0.000	0.000	0.000	0.000
35	G	519	LYS	1	0.832	0.898	42.643	0.041	0.041	0.000	0.000	0.000	0.000
36	G	520	ARG	1	0.904	0.944	41.265	0.045	0.045	0.000	0.000	0.000	0.000
37	G	521	MET	0	-0.033	-0.028	46.700	0.002	0.002	0.000	0.000	0.000	0.000
38	G	522	LEU	0	-0.028	-0.010	46.603	0.002	0.002	0.000	0.000	0.000	0.000
39	G	523	GLU	-1	-0.801	-0.906	47.242	-0.035	-0.035	0.000	0.000	0.000	0.000
40	G	524	ALA	0	0.021	0.020	50.463	0.001	0.001	0.000	0.000	0.000	0.000
41	G	525	GLN	0	-0.083	-0.046	51.519	0.002	0.002	0.000	0.000	0.000	0.000
42	G	526	LEU	0	-0.031	-0.008	51.824	0.001	0.001	0.000	0.000	0.000	0.000
43	G	527	GLU	-1	-0.888	-0.933	54.877	-0.024	-0.024	0.000	0.000	0.000	0.000
44	G	528	ARG	1	0.876	0.942	53.888	0.020	0.020	0.000	0.000	0.000	0.000
45	G	529	ARG	1	0.857	0.948	55.279	0.018	0.018	0.000	0.000	0.000	0.000
46	G	530	ALA	0	0.006	0.009	59.932	0.000	0.000	0.000	0.000	0.000	0.000
47	G	531	LEU	0	-0.042	-0.013	59.184	0.000	0.000	0.000	0.000	0.000	0.000
48	G	532	GLN	0	0.009	-0.028	58.263	-0.001	-0.001	0.000	0.000	0.000	0.000
49	G	533	GLY	0	-0.028	0.009	57.456	0.000	0.000	0.000	0.000	0.000	0.000
50	G	534	ASP	-1	-0.867	-0.937	52.960	-0.024	-0.024	0.000	0.000	0.000	0.000
51	G	535	TYR	0	-0.089	-0.057	52.564	-0.001	-0.001	0.000	0.000	0.000	0.000
52	G	536	ASP	-1	-0.731	-0.824	47.084	-0.036	-0.036	0.000	0.000	0.000	0.000
53	G	537	GLN	0	-0.020	-0.013	49.940	0.000	0.000	0.000	0.000	0.000	0.000
54	G	538	SER	0	-0.055	-0.042	45.162	0.001	0.001	0.000	0.000	0.000	0.000
55	G	539	ARG	1	0.907	0.946	44.551	0.048	0.048	0.000	0.000	0.000	0.000
56	G	540	THR	0	-0.086	-0.057	47.312	-0.001	-0.001	0.000	0.000	0.000	0.000
57	G	541	LYS	1	1.001	1.001	51.003	0.034	0.034	0.000	0.000	0.000	0.000
58	G	542	VAL	0	0.039	0.018	54.236	-0.001	-0.001	0.000	0.000	0.000	0.000
59	G	543	LEU	0	-0.021	-0.010	56.629	0.001	0.001	0.000	0.000	0.000	0.000
60	G	544	HIS	0	-0.004	-0.010	60.279	0.001	0.001	0.000	0.000	0.000	0.000
61	G	545	MET	0	0.028	0.021	63.934	0.000	0.000	0.000	0.000	0.000	0.000
62	G	546	SER	0	0.029	0.016	66.839	0.000	0.000	0.000	0.000	0.000	0.000
63	G	547	LEU	0	0.010	0.012	68.539	0.001	0.001	0.000	0.000	0.000	0.000
64	G	548	ASN	0	0.000	-0.012	69.111	0.000	0.000	0.000	0.000	0.000	0.000
65	G	549	PRO	0	0.081	0.023	71.801	0.001	0.001	0.000	0.000	0.000	0.000
66	G	550	THR	0	0.046	0.030	71.370	0.001	0.001	0.000	0.000	0.000	0.000
67	G	551	SER	0	-0.042	-0.023	72.048	0.001	0.001	0.000	0.000	0.000	0.000
68	G	552	VAL	0	0.016	0.001	74.044	0.001	0.001	0.000	0.000	0.000	0.000
69	G	553	ALA	0	0.002	0.000	77.041	0.001	0.001	0.000	0.000	0.000	0.000
70	G	554	ARG	1	0.951	0.970	72.192	0.015	0.015	0.000	0.000	0.000	0.000
71	G	555	GLN	0	-0.033	-0.017	78.015	0.000	0.000	0.000	0.000	0.000	0.000
72	G	556	ARG	1	1.022	1.005	79.579	0.015	0.015	0.000	0.000	0.000	0.000
73	G	557	LEU	0	0.069	0.055	80.696	0.000	0.000	0.000	0.000	0.000	0.000
74	G	558	ARG	1	0.907	0.960	75.516	0.013	0.013	0.000	0.000	0.000	0.000
75	G	559	GLU	-1	-0.837	-0.922	83.108	-0.012	-0.012	0.000	0.000	0.000	0.000
76	G	560	ASP	-1	-0.904	-0.940	85.364	-0.011	-0.011	0.000	0.000	0.000	0.000
77	G	561	HIS	0	-0.079	-0.055	85.341	0.001	0.001	0.000	0.000	0.000	0.000
78	G	562	SER	0	-0.087	-0.038	86.615	0.000	0.000	0.000	0.000	0.000	0.000
79	G	563	GLN	0	0.001	-0.008	88.518	0.000	0.000	0.000	0.000	0.000	0.000
80	G	564	LEU	0	0.008	0.012	90.849	0.000	0.000	0.000	0.000	0.000	0.000
81	G	565	GLN	0	-0.024	-0.018	90.239	0.000	0.000	0.000	0.000	0.000	0.000
82	G	566	ALA	0	0.003	-0.016	92.327	0.000	0.000	0.000	0.000	0.000	0.000
83	G	567	GLU	-1	-0.891	-0.944	94.293	-0.008	-0.008	0.000	0.000	0.000	0.000
84	G	568	CYS	0	-0.043	-0.023	95.264	0.000	0.000	0.000	0.000	0.000	0.000
85	G	569	GLU	-1	-0.888	-0.933	93.905	-0.007	-0.007	0.000	0.000	0.000	0.000
86	G	570	ARG	1	0.943	0.993	98.086	0.008	0.008	0.000	0.000	0.000	0.000
87	G	571	LEU	0	0.010	0.004	100.420	0.000	0.000	0.000	0.000	0.000	0.000
88	G	572	ARG	1	0.907	0.950	96.390	0.007	0.007	0.000	0.000	0.000	0.000
89	G	573	GLY	0	-0.022	-0.010	102.036	0.000	0.000	0.000	0.000	0.000	0.000
90	G	574	LEU	0	0.019	0.003	103.615	0.000	0.000	0.000	0.000	0.000	0.000
91	G	575	LEU	0	0.053	0.033	104.708	0.000	0.000	0.000	0.000	0.000	0.000
92	G	576	ARG	1	0.844	0.902	104.251	0.005	0.005	0.000	0.000	0.000	0.000
93	G	577	ALA	0	-0.035	-0.016	107.213	0.000	0.000	0.000	0.000	0.000	0.000
94	G	578	MET	0	0.003	0.012	109.321	0.000	0.000	0.000	0.000	0.000	0.000
95	G	579	GLU	-1	-0.803	-0.918	108.659	-0.005	-0.005	0.000	0.000	0.000	0.000
96	G	580	ARG	1	0.937	0.962	110.076	0.005	0.005	0.000	0.000	0.000	0.000
97	G	581	GLY	0	-0.017	-0.013	112.804	0.000	0.000	0.000	0.000	0.000	0.000
98	G	582	GLY	0	-0.006	0.007	115.616	0.000	0.000	0.000	0.000	0.000	0.000
99	G	583	THR	0	-0.091	-0.025	114.374	0.000	0.000	0.000	0.000	0.000	0.000
100	G	584	VAL	0	-0.098	-0.033	113.208	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)