FMO DATABASE

FMODB ID: MNRGZ

Calculation Name: 2EA9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EA9

Chain ID: A

ChEMBL ID:

UniProt ID: P52141

Base Structure: X-ray

Registration Date: 2023-09-22

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	103
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-778603.28355
FMO2-HF: Nuclear repulsion	737559.638331
FMO2-HF: Total energy	-41043.645219
FMO2-MP2: Total energy	-41160.551947

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:8:MET)

Summations of interaction energy for fragment #1(A:8: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.
-10.938	-2.922	4.069	-4.214	-7.869	-0.019

Interaction energy analysis for fragmet #1(A:8:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.015

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	10	ASN	0	0.054	0.034	3.105	-1.049	2.160	0.045	-1.409	-1.844	0.005
4	A	11	THR	0	0.024	-0.008	2.645	-3.739	-1.218	1.305	-1.647	-2.180	-0.021
5	A	12	THR	0	0.029	-0.004	3.224	-1.787	-0.850	0.175	-0.149	-0.963	-0.002
6	A	13	TRP	0	0.050	0.031	3.701	-0.014	0.073	0.008	0.017	-0.112	0.000
7	A	14	GLY	0	0.052	0.024	6.359	0.073	0.073	0.000	0.000	0.000	0.000
8	A	15	LEU	0	-0.063	-0.049	2.627	-0.423	-0.101	0.707	-0.143	-0.885	-0.001
9	A	16	GLN	0	-0.050	-0.021	6.591	0.215	0.215	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.842	0.941	9.262	0.508	0.508	0.000	0.000	0.000	0.000
11	A	18	ASP	-1	-0.866	-0.934	11.806	-0.283	-0.283	0.000	0.000	0.000	0.000
12	A	19	ILE	0	-0.021	-0.009	14.728	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	20	THR	0	-0.051	0.003	14.980	-0.116	-0.116	0.000	0.000	0.000	0.000
14	A	21	PRO	0	-0.018	-0.018	16.093	0.053	0.053	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.861	0.919	9.477	0.836	0.836	0.000	0.000	0.000	0.000
16	A	23	LEU	0	-0.010	0.001	12.631	-0.122	-0.122	0.000	0.000	0.000	0.000
17	A	24	GLY	0	-0.012	-0.002	9.509	0.118	0.118	0.000	0.000	0.000	0.000
18	A	25	ALA	0	0.008	-0.013	9.375	-0.227	-0.227	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.911	0.982	7.553	0.542	0.542	0.000	0.000	0.000	0.000
20	A	27	LEU	0	-0.015	-0.003	9.946	-0.115	-0.115	0.000	0.000	0.000	0.000
21	A	28	VAL	0	0.003	-0.005	12.397	0.093	0.093	0.000	0.000	0.000	0.000
22	A	29	GLN	0	-0.013	-0.019	14.595	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	30	GLU	-1	-0.871	-0.926	17.955	-0.196	-0.196	0.000	0.000	0.000	0.000
24	A	31	GLY	0	-0.024	-0.005	20.778	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	32	ASN	0	-0.025	-0.032	22.795	0.011	0.011	0.000	0.000	0.000	0.000
26	A	33	GLN	0	-0.029	-0.008	22.505	0.000	0.000	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.047	-0.015	17.599	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	35	HIS	0	-0.023	-0.011	16.648	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	36	TYR	0	0.002	-0.023	13.414	-0.077	-0.077	0.000	0.000	0.000	0.000
30	A	37	LEU	0	0.004	0.001	10.264	0.060	0.060	0.000	0.000	0.000	0.000
31	A	38	ALA	0	0.036	0.011	10.701	-0.211	-0.211	0.000	0.000	0.000	0.000
32	A	39	ASP	-1	-0.915	-0.958	6.468	-2.682	-2.682	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.833	0.924	2.296	-1.581	-0.641	1.829	-0.883	-1.885	0.000
34	A	41	ALA	0	0.024	0.027	7.182	0.426	0.426	0.000	0.000	0.000	0.000
35	A	42	SER	0	-0.053	-0.033	7.320	-0.342	-0.342	0.000	0.000	0.000	0.000
36	A	43	ILE	0	0.028	0.020	9.433	0.215	0.215	0.000	0.000	0.000	0.000
37	A	44	THR	0	-0.046	-0.006	9.947	-0.101	-0.101	0.000	0.000	0.000	0.000
38	A	45	GLY	0	0.050	0.014	11.997	0.110	0.110	0.000	0.000	0.000	0.000
39	A	46	LYS	1	0.861	0.918	15.481	0.343	0.343	0.000	0.000	0.000	0.000
40	A	47	PHE	0	0.020	0.031	15.967	0.042	0.042	0.000	0.000	0.000	0.000
41	A	48	SER	0	-0.036	-0.064	20.573	0.009	0.009	0.000	0.000	0.000	0.000
42	A	49	ASP	-1	-0.797	-0.923	23.697	-0.351	-0.351	0.000	0.000	0.000	0.000
43	A	50	ALA	0	-0.017	-0.006	25.376	0.000	0.000	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.786	-0.876	22.758	-0.359	-0.359	0.000	0.000	0.000	0.000
45	A	52	CYS	0	-0.032	0.002	21.314	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	53	PRO	0	0.066	0.041	22.660	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	54	LYS	1	0.835	0.907	25.200	0.279	0.279	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.021	0.006	17.647	0.010	0.010	0.000	0.000	0.000	0.000
49	A	56	ASP	-1	-0.894	-0.953	20.416	-0.536	-0.536	0.000	0.000	0.000	0.000
50	A	57	VAL	0	-0.076	-0.033	22.139	0.012	0.012	0.000	0.000	0.000	0.000
51	A	58	VAL	0	-0.026	-0.009	21.792	0.014	0.014	0.000	0.000	0.000	0.000
52	A	59	PHE	0	0.014	0.018	15.145	0.000	0.000	0.000	0.000	0.000	0.000
53	A	60	PRO	0	0.018	0.002	20.692	0.003	0.003	0.000	0.000	0.000	0.000
54	A	61	HIS	0	-0.006	0.008	22.579	0.036	0.036	0.000	0.000	0.000	0.000
55	A	62	PHE	0	0.053	0.016	20.053	0.020	0.020	0.000	0.000	0.000	0.000
56	A	63	ILE	0	-0.006	0.006	17.087	0.015	0.015	0.000	0.000	0.000	0.000
57	A	64	SER	0	0.008	0.013	20.977	0.032	0.032	0.000	0.000	0.000	0.000
58	A	65	GLN	0	-0.029	-0.029	23.680	0.020	0.020	0.000	0.000	0.000	0.000
59	A	66	ILE	0	0.021	-0.006	17.967	0.021	0.021	0.000	0.000	0.000	0.000
60	A	67	GLU	-1	-0.841	-0.919	22.033	-0.248	-0.248	0.000	0.000	0.000	0.000
61	A	68	SER	0	-0.021	-0.019	23.619	0.028	0.028	0.000	0.000	0.000	0.000
62	A	69	MET	0	-0.033	-0.009	23.425	0.009	0.009	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.044	-0.012	20.075	0.019	0.019	0.000	0.000	0.000	0.000
64	A	71	THR	0	-0.075	-0.031	24.367	0.019	0.019	0.000	0.000	0.000	0.000
65	A	72	THR	0	-0.073	-0.063	27.958	0.013	0.013	0.000	0.000	0.000	0.000
66	A	73	GLY	0	-0.008	0.008	26.790	0.013	0.013	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.910	-0.924	25.946	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	75	LEU	0	-0.005	0.013	18.716	0.002	0.002	0.000	0.000	0.000	0.000
69	A	76	ASN	0	0.068	0.019	21.693	0.023	0.023	0.000	0.000	0.000	0.000
70	A	77	PRO	0	0.059	0.000	19.189	0.017	0.017	0.000	0.000	0.000	0.000
71	A	78	ARG	1	0.939	0.955	18.916	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	79	HIS	0	-0.092	-0.042	20.245	0.041	0.041	0.000	0.000	0.000	0.000
73	A	80	ALA	0	-0.030	0.000	16.088	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	81	GLN	0	-0.042	-0.035	17.658	0.027	0.027	0.000	0.000	0.000	0.000
75	A	82	CYS	0	-0.040	-0.001	16.557	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	83	VAL	0	0.013	0.019	18.316	0.019	0.019	0.000	0.000	0.000	0.000
77	A	84	THR	0	0.000	-0.014	19.441	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	85	LEU	0	-0.020	0.003	20.971	0.020	0.020	0.000	0.000	0.000	0.000
79	A	86	TYR	0	0.010	-0.015	22.675	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	87	HIS	0	0.026	0.002	24.752	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	88	ASN	0	-0.022	-0.015	25.534	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	89	GLY	0	0.008	0.010	27.007	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	90	PHE	0	0.002	0.013	20.984	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	91	THR	0	0.038	0.006	20.439	0.040	0.040	0.000	0.000	0.000	0.000
85	A	92	CYS	0	-0.012	-0.005	17.861	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.818	-0.849	15.395	-0.305	-0.305	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.013	-0.016	15.311	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	95	ASP	-1	-0.718	-0.881	13.907	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	96	THR	0	0.012	0.038	14.059	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.083	-0.049	10.288	0.061	0.061	0.000	0.000	0.000	0.000
91	A	98	GLY	0	-0.005	0.005	14.270	0.071	0.071	0.000	0.000	0.000	0.000
92	A	99	SER	0	-0.051	-0.039	12.991	0.029	0.029	0.000	0.000	0.000	0.000
93	A	100	CYS	0	-0.091	-0.032	15.042	0.013	0.013	0.000	0.000	0.000	0.000
94	A	101	GLY	0	0.071	0.031	15.836	0.019	0.019	0.000	0.000	0.000	0.000
95	A	102	TYR	0	-0.056	-0.012	10.521	-0.071	-0.071	0.000	0.000	0.000	0.000
96	A	103	VAL	0	0.038	0.018	13.615	0.053	0.053	0.000	0.000	0.000	0.000
97	A	104	TYR	0	-0.079	-0.034	7.506	-0.054	-0.054	0.000	0.000	0.000	0.000
98	A	105	ILE	0	0.047	0.017	11.509	0.084	0.084	0.000	0.000	0.000	0.000
99	A	106	ALA	0	-0.023	-0.014	11.492	-0.180	-0.180	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.011	0.013	13.381	0.095	0.095	0.000	0.000	0.000	0.000
101	A	108	TYR	0	-0.018	-0.044	15.745	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	109	PRO	0	0.015	0.024	18.305	0.033	0.033	0.000	0.000	0.000	0.000
103	A	110	THR	0	-0.035	-0.019	21.841	0.008	0.008	0.000	0.000	0.000	0.000

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Highlights

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:MET)