FMO DATABASE

FMODB ID: G5NK1

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	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	95
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-650329.566427
FMO2-HF: Nuclear repulsion	612333.884111
FMO2-HF: Total energy	-37995.682316
FMO2-MP2: Total energy	-38107.161645

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.
47.611	49.875	-0.015	-1.082	-1.167	0.003

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 : -0.987 / q_NPA : -1.007

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	A	5	LEU	0	-0.037	-0.023	3.853	-8.690	-6.615	-0.017	-1.021	-1.036	0.003
4	A	6	SER	0	0.033	0.009	4.309	1.713	1.737	-0.001	-0.024	0.000	0.000
5	A	7	LYS	1	0.854	0.932	3.561	-39.671	-39.506	0.003	-0.037	-0.131	0.000
6	A	8	THR	0	0.034	0.016	7.573	-0.400	-0.400	0.000	0.000	0.000	0.000
7	A	9	PRO	0	0.009	0.005	11.218	-0.221	-0.221	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.949	-0.982	14.402	13.991	13.991	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.086	0.002	16.925	-0.200	-0.200	0.000	0.000	0.000	0.000
10	A	12	PRO	0	-0.044	-0.040	19.098	-0.526	-0.526	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.004	-0.023	14.001	0.070	0.070	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.021	-0.031	18.686	-0.698	-0.698	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.052	0.029	16.953	0.958	0.958	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.025	-0.017	17.460	-1.150	-1.150	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.008	-0.003	17.626	0.965	0.965	0.000	0.000	0.000	0.000
16	A	18	PHE	0	0.005	-0.001	17.662	-1.172	-1.172	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.023	-0.018	18.188	0.669	0.669	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.004	0.005	19.119	-0.559	-0.559	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.021	0.023	20.671	0.671	0.671	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.830	0.895	18.540	-16.416	-16.416	0.000	0.000	0.000	0.000
21	A	23	SER	0	0.008	0.010	22.972	-0.145	-0.145	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.850	-0.902	25.600	11.270	11.270	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.054	-0.033	28.102	-0.382	-0.382	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.801	-0.867	25.850	12.628	12.628	0.000	0.000	0.000	0.000
25	A	27	THR	0	0.015	-0.001	21.067	0.257	0.257	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.069	-0.040	20.891	0.864	0.864	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.053	-0.056	20.596	0.918	0.918	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.036	0.016	18.426	-0.259	-0.259	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.704	-0.828	17.260	16.335	16.335	0.000	0.000	0.000	0.000
30	A	32	THR	0	0.005	-0.024	18.011	0.378	0.378	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.074	-0.006	16.254	-0.114	-0.114	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.893	-0.954	13.347	23.360	23.360	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.817	0.878	14.716	-14.292	-14.292	0.000	0.000	0.000	0.000
34	A	36	MET	0	-0.079	-0.048	17.222	-0.275	-0.275	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.008	0.012	11.083	0.002	0.002	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.001	-0.002	13.416	0.103	0.103	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.011	0.015	14.400	-0.157	-0.157	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.027	-0.010	14.617	-0.545	-0.545	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.013	-0.017	11.798	-0.461	-0.461	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.915	-0.953	13.406	18.207	18.207	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.124	-0.049	16.417	-1.815	-1.815	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.000	0.000	17.382	0.584	0.584	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.057	0.012	18.491	-0.199	-0.199	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.041	0.017	10.512	0.485	0.485	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.057	-0.045	12.709	0.297	0.297	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.019	0.006	9.540	1.590	1.590	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.044	-0.038	8.594	-2.685	-2.685	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.800	-0.842	7.952	32.216	32.216	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.054	-0.053	8.640	-3.855	-3.855	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.042	0.020	9.049	3.153	3.153	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.819	0.889	11.405	-20.127	-20.127	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.941	-0.966	14.119	17.982	17.982	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.010	-0.025	16.344	-0.461	-0.461	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.826	-0.903	18.712	14.172	14.172	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.048	0.041	19.863	-0.616	-0.616	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.909	0.948	19.731	-13.371	-13.371	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.016	0.001	16.462	1.036	1.036	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.061	-0.014	15.246	-1.439	-1.439	0.000	0.000	0.000	0.000
59	A	61	THR	0	0.046	0.025	12.964	2.067	2.067	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.011	0.002	13.319	-2.027	-2.027	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.029	0.031	12.765	1.486	1.486	0.000	0.000	0.000	0.000
62	A	64	TYR	0	-0.032	-0.042	10.780	-2.797	-2.797	0.000	0.000	0.000	0.000
63	A	65	TRP	0	0.030	0.002	14.631	0.254	0.254	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.802	-0.890	17.293	13.973	13.973	0.000	0.000	0.000	0.000
65	A	67	SER	0	-0.024	-0.029	19.024	-0.858	-0.858	0.000	0.000	0.000	0.000
66	A	68	MET	0	-0.031	-0.031	22.477	0.198	0.198	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.908	-0.963	24.811	10.982	10.982	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.014	0.028	20.710	-0.092	-0.092	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.022	-0.004	20.446	0.330	0.330	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.021	-0.018	22.503	0.073	0.073	0.000	0.000	0.000	0.000
71	A	73	HIS	0	-0.005	-0.004	24.611	-0.523	-0.523	0.000	0.000	0.000	0.000
72	A	74	TRP	0	0.054	0.049	18.391	0.130	0.130	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.903	0.948	22.802	-11.452	-11.452	0.000	0.000	0.000	0.000
74	A	76	HIS	0	-0.030	-0.008	24.930	-0.271	-0.271	0.000	0.000	0.000	0.000
75	A	77	HIS	0	-0.048	-0.015	22.936	0.072	0.072	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.050	-0.018	23.534	0.039	0.039	0.000	0.000	0.000	0.000
77	A	92	TYR	0	-0.051	-0.037	19.920	0.518	0.518	0.000	0.000	0.000	0.000
78	A	93	GLU	-1	-0.953	-0.970	25.445	10.949	10.949	0.000	0.000	0.000	0.000
79	A	94	SER	0	-0.012	-0.019	25.956	-0.320	-0.320	0.000	0.000	0.000	0.000
80	A	95	TYR	0	0.005	-0.012	23.312	0.618	0.618	0.000	0.000	0.000	0.000
81	A	96	ALA	0	-0.031	-0.003	23.537	-0.623	-0.623	0.000	0.000	0.000	0.000
82	A	97	VAL	0	0.027	0.014	22.761	0.690	0.690	0.000	0.000	0.000	0.000
83	A	98	ARG	1	0.902	0.956	22.691	-13.852	-13.852	0.000	0.000	0.000	0.000
84	A	99	VAL	0	0.022	0.023	22.074	0.667	0.667	0.000	0.000	0.000	0.000
85	A	100	ALA	0	-0.017	-0.009	21.298	-0.632	-0.632	0.000	0.000	0.000	0.000
86	A	101	LYS	1	0.921	0.953	21.290	-11.512	-11.512	0.000	0.000	0.000	0.000
87	A	102	VAL	0	0.000	0.006	16.781	-0.448	-0.448	0.000	0.000	0.000	0.000
88	A	103	ASP	-1	-0.892	-0.951	20.039	12.420	12.420	0.000	0.000	0.000	0.000
89	A	104	ARG	1	0.932	0.955	19.774	-12.698	-12.698	0.000	0.000	0.000	0.000
90	A	105	GLN	0	0.059	0.058	13.577	1.083	1.083	0.000	0.000	0.000	0.000
91	A	106	ARG	1	0.934	0.963	15.049	-15.801	-15.801	0.000	0.000	0.000	0.000
92	A	107	LEU	0	0.026	0.019	9.486	0.632	0.632	0.000	0.000	0.000	0.000
93	A	108	PHE	0	-0.038	-0.025	10.762	-1.078	-1.078	0.000	0.000	0.000	0.000
94	A	109	GLN	0	0.000	-0.007	6.560	4.835	4.835	0.000	0.000	0.000	0.000
95	A	110	GLU	-1	-0.928	-0.947	10.300	16.606	16.606	0.000	0.000	0.000	0.000

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