FMO DATABASE

FMODB ID: 892ZY

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	OptAll
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-649776.596187
FMO2-HF: Nuclear repulsion	611780.284216
FMO2-HF: Total energy	-37996.311971
FMO2-MP2: Total energy	-38107.764198

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.
36.286	39.246	0.09	-1.61	-1.439	0.01

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 : -0.924 / q_NPA : -0.970

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	-0.040	-0.011	3.759	-11.521	-9.036	0.066	-1.447	-1.103	0.009
4	A	6	SER	0	0.047	0.003	4.515	0.022	0.080	-0.001	-0.015	-0.042	0.000
5	A	7	LYS	1	0.834	0.930	3.136	-44.348	-43.931	0.025	-0.148	-0.294	0.001
6	A	8	THR	0	0.031	0.005	7.228	-0.695	-0.695	0.000	0.000	0.000	0.000
7	A	9	PRO	0	0.013	0.016	10.903	-0.196	-0.196	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.933	-0.974	13.959	14.182	14.182	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.078	-0.010	16.891	-0.089	-0.089	0.000	0.000	0.000	0.000
10	A	12	PRO	0	-0.048	-0.023	19.108	-0.488	-0.488	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.001	-0.020	14.037	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.038	-0.024	18.492	-0.826	-0.826	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.043	0.023	16.940	0.965	0.965	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.019	-0.012	17.500	-1.172	-1.172	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.001	0.007	17.680	1.013	1.013	0.000	0.000	0.000	0.000
16	A	18	PHE	0	0.005	-0.010	17.709	-1.172	-1.172	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.014	0.012	18.133	0.671	0.671	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.001	0.003	19.084	-0.501	-0.501	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.010	0.023	20.406	0.835	0.835	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.836	0.902	18.812	-16.140	-16.140	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.001	-0.005	22.540	-0.118	-0.118	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.854	-0.909	25.264	11.462	11.462	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.053	-0.033	27.930	-0.433	-0.433	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.799	-0.862	26.296	12.431	12.431	0.000	0.000	0.000	0.000
25	A	27	THR	0	0.016	-0.004	21.696	0.276	0.276	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.070	-0.034	21.401	0.829	0.829	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.042	-0.053	20.974	0.879	0.879	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.032	0.016	18.915	-0.244	-0.244	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.749	-0.845	17.812	15.729	15.729	0.000	0.000	0.000	0.000
30	A	32	THR	0	0.009	-0.010	18.243	0.231	0.231	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.045	-0.014	16.793	-0.189	-0.189	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.868	-0.933	13.523	22.647	22.647	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.846	0.900	14.885	-14.362	-14.362	0.000	0.000	0.000	0.000
34	A	36	MET	0	-0.048	-0.018	17.698	-0.476	-0.476	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.016	-0.004	11.210	-0.082	-0.082	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.012	-0.025	13.833	0.003	0.003	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.017	0.004	14.685	-0.309	-0.309	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.007	-0.016	15.125	-0.639	-0.639	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.002	-0.012	11.991	-0.246	-0.246	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.916	-0.947	13.743	18.047	18.047	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.111	-0.050	16.653	-1.771	-1.771	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.007	-0.008	17.739	0.495	0.495	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.065	0.015	18.453	-0.221	-0.221	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.028	0.005	10.678	0.502	0.502	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.060	-0.039	12.585	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.006	0.007	9.498	1.446	1.446	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.027	-0.023	8.809	-2.581	-2.581	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.799	-0.850	8.017	33.318	33.318	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.050	-0.052	8.673	-3.845	-3.845	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.018	0.014	9.173	3.218	3.218	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.819	0.887	11.512	-20.306	-20.306	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.909	-0.954	14.305	17.977	17.977	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.012	-0.022	16.614	-0.460	-0.460	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.833	-0.895	18.958	13.830	13.830	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.058	0.041	20.132	-0.646	-0.646	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.867	0.925	19.561	-13.451	-13.451	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.051	0.016	16.241	0.984	0.984	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.074	-0.026	14.760	-1.559	-1.559	0.000	0.000	0.000	0.000
59	A	61	THR	0	0.037	0.029	13.134	2.170	2.170	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.019	-0.006	13.133	-2.110	-2.110	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.037	0.036	12.864	1.498	1.498	0.000	0.000	0.000	0.000
62	A	64	TYR	0	-0.044	-0.052	10.785	-2.679	-2.679	0.000	0.000	0.000	0.000
63	A	65	TRP	0	0.028	0.005	14.483	0.161	0.161	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.790	-0.890	17.115	13.741	13.741	0.000	0.000	0.000	0.000
65	A	67	SER	0	-0.068	-0.057	18.953	-0.830	-0.830	0.000	0.000	0.000	0.000
66	A	68	MET	0	-0.002	-0.020	21.988	0.276	0.276	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.831	-0.914	24.518	10.843	10.843	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.037	0.043	20.367	-0.113	-0.113	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.014	-0.001	20.385	0.167	0.167	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.082	-0.047	22.618	0.045	0.045	0.000	0.000	0.000	0.000
71	A	73	HIS	0	-0.028	-0.016	24.368	-0.407	-0.407	0.000	0.000	0.000	0.000
72	A	74	TRP	0	0.056	0.038	18.548	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.887	0.950	22.588	-11.404	-11.404	0.000	0.000	0.000	0.000
74	A	76	HIS	0	-0.042	-0.022	25.221	-0.282	-0.282	0.000	0.000	0.000	0.000
75	A	77	HIS	0	-0.031	-0.007	23.222	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.087	-0.038	23.405	0.028	0.028	0.000	0.000	0.000	0.000
77	A	92	TYR	0	-0.047	-0.036	19.590	0.544	0.544	0.000	0.000	0.000	0.000
78	A	93	GLU	-1	-0.926	-0.943	25.171	11.148	11.148	0.000	0.000	0.000	0.000
79	A	94	SER	0	-0.003	-0.021	25.914	-0.309	-0.309	0.000	0.000	0.000	0.000
80	A	95	TYR	0	-0.024	-0.023	23.308	0.726	0.726	0.000	0.000	0.000	0.000
81	A	96	ALA	0	-0.026	-0.012	23.440	-0.609	-0.609	0.000	0.000	0.000	0.000
82	A	97	VAL	0	0.014	0.016	22.627	0.683	0.683	0.000	0.000	0.000	0.000
83	A	98	ARG	1	0.882	0.928	22.307	-14.201	-14.201	0.000	0.000	0.000	0.000
84	A	99	VAL	0	0.021	0.030	22.004	0.689	0.689	0.000	0.000	0.000	0.000
85	A	100	ALA	0	-0.008	-0.007	21.246	-0.587	-0.587	0.000	0.000	0.000	0.000
86	A	101	LYS	1	0.907	0.951	21.407	-11.812	-11.812	0.000	0.000	0.000	0.000
87	A	102	VAL	0	-0.004	0.010	16.842	-0.363	-0.363	0.000	0.000	0.000	0.000
88	A	103	ASP	-1	-0.800	-0.901	20.064	12.709	12.709	0.000	0.000	0.000	0.000
89	A	104	ARG	1	0.825	0.891	19.846	-12.843	-12.843	0.000	0.000	0.000	0.000
90	A	105	GLN	0	0.068	0.052	13.702	1.076	1.076	0.000	0.000	0.000	0.000
91	A	106	ARG	1	0.918	0.946	15.003	-16.159	-16.159	0.000	0.000	0.000	0.000
92	A	107	LEU	0	0.040	0.037	9.346	0.466	0.466	0.000	0.000	0.000	0.000
93	A	108	PHE	0	-0.031	-0.021	10.788	-1.294	-1.294	0.000	0.000	0.000	0.000
94	A	109	GLN	0	0.015	0.001	6.548	5.047	5.047	0.000	0.000	0.000	0.000
95	A	110	GLU	-1	-0.945	-0.953	10.157	17.400	17.400	0.000	0.000	0.000	0.000

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