FMO DATABASE

FMODB ID: N14GQ

Calculation Name: 2C45-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C45

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIL3

Base Structure: X-ray

Registration Date: 2023-06-20

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	113
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-834537.080352
FMO2-HF: Nuclear repulsion	791341.090984
FMO2-HF: Total energy	-43195.989368
FMO2-MP2: Total energy	-43320.640504

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:1:MET)

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

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.
-6.114	1.23	3.363	-4.045	-6.663	-0.007

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.023

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	A	3	ARG	1	0.911	0.964	2.887	-0.053	4.104	0.353	-1.583	-2.928	0.003
4	A	4	THR	0	-0.013	-0.004	4.320	-0.289	-0.234	-0.001	-0.017	-0.038	0.000
5	A	5	MET	0	-0.047	-0.046	6.436	0.166	0.166	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.008	0.006	10.559	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.858	0.958	14.314	0.390	0.390	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.026	0.011	15.734	0.017	0.017	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.922	0.956	19.334	0.188	0.188	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.043	0.047	21.848	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.046	-0.050	25.610	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.936	0.958	26.898	0.075	0.075	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.096	0.071	29.559	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.025	-0.012	31.450	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.032	-0.004	32.541	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.013	0.024	34.890	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.022	-0.013	36.987	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.021	-0.011	36.702	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.891	-0.929	37.134	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.036	0.003	37.166	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.020	-0.030	37.805	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.046	0.040	37.728	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.001	-0.018	32.006	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.049	-0.020	32.066	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.057	-0.017	27.881	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.006	0.014	27.115	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.001	0.008	29.252	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.020	-0.018	26.782	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.756	-0.855	30.970	-0.135	-0.135	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.101	0.032	31.382	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.829	-0.907	30.662	-0.162	-0.162	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.045	-0.023	29.052	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.022	0.014	26.055	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.782	-0.872	25.846	-0.236	-0.236	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.105	-0.043	26.393	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.055	-0.061	23.691	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.956	-0.987	20.330	-0.473	-0.473	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.057	-0.029	21.234	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.001	-0.001	21.719	0.014	0.014	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.901	-0.951	24.489	-0.151	-0.151	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.036	-0.005	25.163	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.821	-0.942	18.932	-0.420	-0.420	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.087	-0.036	17.159	0.016	0.016	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.028	0.020	19.454	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.084	-0.041	19.263	0.036	0.036	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.028	0.020	21.607	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.074	-0.043	22.824	0.018	0.018	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.741	-0.877	25.854	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.113	-0.063	28.480	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.830	-0.889	30.779	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.073	-0.052	32.282	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.030	-0.004	28.874	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.022	0.028	28.323	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.895	0.914	20.756	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.008	0.019	24.940	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.003	-0.006	19.639	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.028	-0.017	22.529	0.015	0.015	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.024	0.016	22.949	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.063	0.026	24.581	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.021	0.030	26.368	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.013	0.001	29.783	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.007	-0.003	31.403	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.947	-0.988	34.533	-0.100	-0.100	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.800	0.897	32.625	0.163	0.163	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.028	0.017	36.590	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.101	-0.085	37.578	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.026	0.011	35.785	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.044	-0.021	34.651	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.030	-0.026	31.131	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.011	0.005	33.398	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.001	0.005	31.075	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.026	-0.033	32.860	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.065	0.015	32.958	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.039	-0.003	31.700	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.000	-0.011	29.661	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.063	0.035	31.584	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.075	-0.049	34.331	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.060	-0.038	29.392	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.015	0.006	29.521	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.810	0.916	32.839	0.030	0.030	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.048	0.008	35.691	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.037	-0.006	37.970	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.769	-0.896	33.751	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.062	-0.027	32.373	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.033	0.011	28.461	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.120	-0.070	23.603	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.040	0.025	24.069	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.068	-0.042	17.709	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.113	0.066	18.050	0.023	0.023	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.056	-0.023	12.450	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.120	0.037	11.902	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.045	-0.005	7.732	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.029	-0.008	6.927	0.189	0.189	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.857	-0.947	3.665	-7.511	-7.085	0.003	-0.217	-0.212	-0.001
95	A	95	ASP	-1	-0.872	-0.961	1.921	-4.703	-2.369	3.004	-2.133	-3.205	-0.009
96	A	96	ALA	0	-0.008	0.007	3.835	1.553	1.925	0.004	-0.095	-0.280	0.000
97	A	97	ARG	1	0.934	0.947	6.918	2.497	2.497	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.001	-0.002	6.426	0.380	0.380	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.863	0.955	5.258	2.057	2.057	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.032	-0.007	9.834	0.224	0.224	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.054	0.003	12.677	-0.082	-0.082	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.023	-0.004	14.707	0.089	0.089	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.009	0.010	15.678	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.945	0.981	18.078	0.383	0.383	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.070	-0.028	20.341	0.023	0.023	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.022	0.015	23.124	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.053	-0.035	26.004	0.012	0.012	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.032	0.023	29.175	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.807	-0.907	32.112	-0.086	-0.086	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.027	0.032	35.604	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.074	-0.050	37.830	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.046	-0.058	33.971	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.963	0.987	32.981	0.092	0.092	0.000	0.000	0.000	0.000

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