FMO DATABASE

FMODB ID: 1N4GZ

Calculation Name: 2GO8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GO8

Chain ID: A

ChEMBL ID:

UniProt ID: P54563

Base Structure: X-ray

Registration Date: 2023-09-21

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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-651067.25181
FMO2-HF: Nuclear repulsion	613072.412849
FMO2-HF: Total energy	-37994.838961
FMO2-MP2: Total energy	-38106.395558

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:3:ASP)

Summations of interaction energy for fragment #1(A:3:ASP)

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.
46.956	49.376	-0.026	-1.156	-1.238	0.004

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.986 / q_NPA : -0.999

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	5	LEU	0	-0.036	-0.025	3.853	-7.019	-4.817	-0.024	-1.092	-1.086	0.004
4	A	6	SER	0	0.053	0.009	5.033	3.846	3.880	-0.001	-0.007	-0.025	0.000
5	A	7	LYS	1	0.843	0.927	4.430	-44.338	-44.154	-0.001	-0.057	-0.127	0.000
6	A	8	THR	0	0.033	0.015	8.541	-0.478	-0.478	0.000	0.000	0.000	0.000
7	A	9	PRO	0	0.003	-0.003	12.166	-0.322	-0.322	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.939	-0.975	15.357	14.114	14.114	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.108	-0.006	17.490	-0.252	-0.252	0.000	0.000	0.000	0.000
10	A	12	PRO	0	-0.032	-0.034	19.994	-0.515	-0.515	0.000	0.000	0.000	0.000
11	A	13	TYR	0	0.011	-0.022	14.900	0.166	0.166	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.032	-0.039	19.109	-0.736	-0.736	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.042	0.023	17.191	1.029	1.029	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.033	-0.014	17.396	-1.214	-1.214	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.013	-0.007	17.568	0.990	0.990	0.000	0.000	0.000	0.000
16	A	18	PHE	0	0.001	-0.002	17.968	-1.230	-1.230	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.036	-0.041	18.406	0.789	0.789	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.020	-0.002	19.030	-0.621	-0.621	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.031	0.026	20.866	0.625	0.625	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.812	0.881	18.747	-16.423	-16.423	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.022	-0.001	23.062	-0.247	-0.247	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.836	-0.890	25.633	11.140	11.140	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.070	-0.053	28.212	-0.243	-0.243	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.790	-0.856	25.490	12.782	12.782	0.000	0.000	0.000	0.000
25	A	27	THR	0	0.003	-0.006	20.622	0.269	0.269	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.056	-0.039	20.682	0.881	0.881	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.091	-0.068	21.058	0.686	0.686	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.057	0.023	18.327	-0.273	-0.273	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.680	-0.846	17.096	16.934	16.934	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.019	-0.038	17.710	0.476	0.476	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.066	-0.004	16.141	-0.152	-0.152	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.910	-0.961	13.182	23.551	23.551	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.828	0.921	14.325	-14.583	-14.583	0.000	0.000	0.000	0.000
34	A	36	MET	0	-0.084	-0.052	16.768	-0.234	-0.234	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.038	0.024	10.665	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.008	-0.010	12.940	0.216	0.216	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.007	0.008	13.931	-0.202	-0.202	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.047	-0.010	14.100	-0.545	-0.545	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.003	-0.021	11.545	-0.437	-0.437	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.924	-0.959	13.222	18.560	18.560	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.103	-0.029	16.201	-1.804	-1.804	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.016	0.008	17.336	0.642	0.642	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.073	0.006	18.369	-0.217	-0.217	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.054	0.008	10.477	0.502	0.502	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.066	-0.045	12.989	0.343	0.343	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.029	0.004	9.486	1.834	1.834	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.044	-0.038	8.536	-3.055	-3.055	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.805	-0.844	7.841	33.298	33.298	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.048	-0.069	8.854	-3.964	-3.964	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.038	0.025	9.254	2.877	2.877	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.838	0.889	11.638	-20.164	-20.164	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.932	-0.960	14.269	17.610	17.610	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.020	-0.027	16.537	-0.371	-0.371	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.835	-0.919	18.841	14.465	14.465	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.040	0.036	20.001	-0.617	-0.617	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.925	0.960	20.142	-13.214	-13.214	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.024	0.010	16.689	1.007	1.007	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.033	0.013	15.499	-1.414	-1.414	0.000	0.000	0.000	0.000
59	A	61	THR	0	0.016	0.035	13.184	2.163	2.163	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.000	0.004	13.376	-2.058	-2.058	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.026	0.041	12.707	1.643	1.643	0.000	0.000	0.000	0.000
62	A	64	TYR	0	-0.022	-0.041	10.966	-2.871	-2.871	0.000	0.000	0.000	0.000
63	A	65	TRP	0	0.024	-0.008	14.684	0.360	0.360	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.798	-0.884	17.323	14.345	14.345	0.000	0.000	0.000	0.000
65	A	67	SER	0	-0.004	0.000	19.323	-0.902	-0.902	0.000	0.000	0.000	0.000
66	A	68	MET	0	-0.038	-0.045	22.465	0.213	0.213	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.929	-0.978	24.846	11.351	11.351	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.004	0.025	20.659	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.015	0.001	20.413	0.329	0.329	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.024	-0.023	22.444	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	73	HIS	0	0.000	-0.008	24.617	-0.484	-0.484	0.000	0.000	0.000	0.000
72	A	74	TRP	0	0.040	0.048	18.118	0.140	0.140	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.902	0.928	22.753	-11.675	-11.675	0.000	0.000	0.000	0.000
74	A	76	HIS	0	-0.047	-0.009	24.812	-0.300	-0.300	0.000	0.000	0.000	0.000
75	A	77	HIS	0	0.033	0.022	22.355	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.101	-0.029	22.499	0.010	0.010	0.000	0.000	0.000	0.000
77	A	92	TYR	0	-0.060	-0.053	20.279	0.345	0.345	0.000	0.000	0.000	0.000
78	A	93	GLU	-1	-0.901	-0.931	25.520	11.026	11.026	0.000	0.000	0.000	0.000
79	A	94	SER	0	-0.020	-0.022	26.096	-0.325	-0.325	0.000	0.000	0.000	0.000
80	A	95	TYR	0	0.008	-0.007	23.464	0.606	0.606	0.000	0.000	0.000	0.000
81	A	96	ALA	0	-0.030	-0.006	23.743	-0.634	-0.634	0.000	0.000	0.000	0.000
82	A	97	VAL	0	0.028	0.017	22.749	0.701	0.701	0.000	0.000	0.000	0.000
83	A	98	ARG	1	0.912	0.959	22.692	-13.711	-13.711	0.000	0.000	0.000	0.000
84	A	99	VAL	0	0.031	0.025	22.054	0.697	0.697	0.000	0.000	0.000	0.000
85	A	100	ALA	0	-0.022	-0.010	21.638	-0.656	-0.656	0.000	0.000	0.000	0.000
86	A	101	LYS	1	0.953	0.970	21.684	-11.381	-11.381	0.000	0.000	0.000	0.000
87	A	102	VAL	0	-0.004	0.008	17.594	-0.484	-0.484	0.000	0.000	0.000	0.000
88	A	103	ASP	-1	-0.888	-0.949	20.786	12.389	12.389	0.000	0.000	0.000	0.000
89	A	104	ARG	1	0.938	0.960	20.498	-12.841	-12.841	0.000	0.000	0.000	0.000
90	A	105	GLN	0	0.057	0.061	14.165	1.088	1.088	0.000	0.000	0.000	0.000
91	A	106	ARG	1	0.922	0.954	15.635	-16.158	-16.158	0.000	0.000	0.000	0.000
92	A	107	LEU	0	0.023	0.019	10.243	0.604	0.604	0.000	0.000	0.000	0.000
93	A	108	PHE	0	-0.036	-0.022	11.060	-1.143	-1.143	0.000	0.000	0.000	0.000
94	A	109	GLN	0	-0.016	-0.008	6.838	3.977	3.977	0.000	0.000	0.000	0.000
95	A	110	GLU	-1	-0.934	-0.951	9.854	16.031	16.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)