FMO DATABASE

FMODB ID: 6YL4Z

Calculation Name: 2E2C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E2C

Chain ID: A

ChEMBL ID:

UniProt ID: Q95044

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	156
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1501259.204265
FMO2-HF: Nuclear repulsion	1438982.569911
FMO2-HF: Total energy	-62276.634354
FMO2-MP2: Total energy	-62458.407095

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:22:MET)

Summations of interaction energy for fragment #1(A:22: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.
-1.16	0.492	-0.021	-0.831	-0.799	0.001

Interaction energy analysis for fragmet #1(A:22:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.009

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	24	THR	0	-0.037	-0.011	3.870	0.232	1.854	-0.020	-0.826	-0.775	0.001
4	A	25	SER	0	0.014	-0.003	5.126	0.069	0.099	-0.001	-0.005	-0.024	0.000
5	A	26	LYS	1	0.953	0.962	7.597	-0.271	-0.271	0.000	0.000	0.000	0.000
6	A	27	GLU	-1	-0.811	-0.919	9.964	0.682	0.682	0.000	0.000	0.000	0.000
7	A	28	ARG	1	0.933	0.993	7.002	-1.378	-1.378	0.000	0.000	0.000	0.000
8	A	29	HIS	0	0.062	0.043	11.933	-0.127	-0.127	0.000	0.000	0.000	0.000
9	A	30	SER	0	0.016	-0.007	13.616	0.032	0.032	0.000	0.000	0.000	0.000
10	A	31	VAL	0	0.051	0.046	16.135	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	32	SER	0	0.073	0.031	18.031	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	33	LYS	1	0.817	0.908	14.084	-0.393	-0.393	0.000	0.000	0.000	0.000
13	A	34	ARG	1	0.906	0.951	18.034	-0.307	-0.307	0.000	0.000	0.000	0.000
14	A	35	LEU	0	0.062	0.041	20.899	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	36	GLN	0	0.035	0.004	20.586	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	37	GLN	0	-0.073	-0.027	20.687	0.008	0.008	0.000	0.000	0.000	0.000
17	A	38	GLU	-1	-0.744	-0.872	22.815	0.127	0.127	0.000	0.000	0.000	0.000
18	A	39	LEU	0	-0.001	0.018	25.895	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	40	ARG	1	0.905	0.953	20.678	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	41	THR	0	-0.011	-0.007	26.220	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	42	LEU	0	0.035	0.033	28.751	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	43	LEU	0	-0.026	-0.011	30.259	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	44	MET	0	-0.065	-0.045	29.304	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	45	SER	0	-0.046	-0.029	32.253	0.001	0.001	0.000	0.000	0.000	0.000
25	A	46	GLY	0	-0.030	0.000	34.568	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	47	ASP	-1	-0.766	-0.853	36.379	0.048	0.048	0.000	0.000	0.000	0.000
27	A	48	PRO	0	-0.001	-0.001	39.259	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	49	GLY	0	0.020	0.008	42.869	0.002	0.002	0.000	0.000	0.000	0.000
29	A	50	ILE	0	0.034	0.023	37.185	0.002	0.002	0.000	0.000	0.000	0.000
30	A	51	THR	0	-0.053	-0.032	36.943	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	52	ALA	0	-0.015	-0.015	33.402	0.003	0.003	0.000	0.000	0.000	0.000
32	A	53	PHE	0	0.001	0.010	31.496	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	54	PRO	0	-0.006	-0.011	28.036	0.004	0.004	0.000	0.000	0.000	0.000
34	A	55	ASP	-1	-0.933	-0.974	30.661	0.009	0.009	0.000	0.000	0.000	0.000
35	A	56	GLY	0	0.018	0.003	31.455	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	57	ASP	-1	-0.958	-0.961	28.007	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	58	ASN	0	0.027	0.004	26.961	0.009	0.009	0.000	0.000	0.000	0.000
38	A	59	LEU	0	-0.018	-0.008	21.989	0.007	0.007	0.000	0.000	0.000	0.000
39	A	60	PHE	0	0.003	-0.001	20.948	0.014	0.014	0.000	0.000	0.000	0.000
40	A	61	LYS	1	0.843	0.923	26.905	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	62	TRP	0	-0.024	-0.011	26.621	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	63	VAL	0	0.025	0.016	32.366	0.003	0.003	0.000	0.000	0.000	0.000
43	A	64	ALA	0	0.021	-0.004	35.376	0.000	0.000	0.000	0.000	0.000	0.000
44	A	65	THR	0	-0.086	-0.062	37.392	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	66	LEU	0	0.028	0.027	39.869	0.002	0.002	0.000	0.000	0.000	0.000
46	A	67	ASP	-1	-0.813	-0.897	42.768	0.017	0.017	0.000	0.000	0.000	0.000
47	A	68	GLY	0	0.009	0.003	45.714	0.003	0.003	0.000	0.000	0.000	0.000
48	A	69	PRO	0	-0.014	0.005	47.013	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	70	LYS	1	0.785	0.864	48.322	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	71	ASP	-1	-0.872	-0.929	50.861	0.027	0.027	0.000	0.000	0.000	0.000
51	A	72	THR	0	0.013	0.006	51.223	0.001	0.001	0.000	0.000	0.000	0.000
52	A	73	VAL	0	-0.031	-0.020	54.161	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	74	TYR	0	0.051	-0.003	50.412	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	75	GLU	-1	-0.746	-0.832	51.597	0.021	0.021	0.000	0.000	0.000	0.000
55	A	76	SER	0	-0.116	-0.074	52.000	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	77	LEU	0	-0.033	0.010	51.089	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	78	LYS	1	0.842	0.910	44.636	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	79	TYR	0	0.040	0.025	45.068	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	80	LYS	1	1.005	1.006	41.430	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	81	LEU	0	-0.010	-0.001	39.209	0.001	0.001	0.000	0.000	0.000	0.000
61	A	82	THR	0	-0.059	-0.025	35.950	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	83	LEU	0	0.024	0.017	32.431	0.004	0.004	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.859	-0.916	31.196	0.044	0.044	0.000	0.000	0.000	0.000
64	A	85	PHE	0	0.002	0.000	26.493	0.010	0.010	0.000	0.000	0.000	0.000
65	A	86	PRO	0	-0.008	0.006	27.032	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	87	SER	0	-0.014	-0.037	23.124	0.003	0.003	0.000	0.000	0.000	0.000
67	A	88	ASP	-1	-0.784	-0.880	21.965	0.211	0.211	0.000	0.000	0.000	0.000
68	A	89	TYR	0	-0.054	-0.021	23.730	0.015	0.015	0.000	0.000	0.000	0.000
69	A	90	PRO	0	-0.009	-0.018	21.821	0.023	0.023	0.000	0.000	0.000	0.000
70	A	91	TYR	0	-0.024	-0.043	18.814	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	92	LYS	1	0.834	0.917	25.375	-0.165	-0.165	0.000	0.000	0.000	0.000
72	A	93	PRO	0	0.035	0.036	28.301	0.002	0.002	0.000	0.000	0.000	0.000
73	A	94	PRO	0	-0.031	-0.013	30.017	0.001	0.001	0.000	0.000	0.000	0.000
74	A	95	VAL	0	0.009	0.005	31.352	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	96	VAL	0	0.001	-0.009	34.452	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	97	LYS	1	0.877	0.935	36.886	-0.046	-0.046	0.000	0.000	0.000	0.000
77	A	98	PHE	0	0.035	0.005	40.133	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	99	THR	0	-0.085	-0.057	41.035	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	100	THR	0	-0.013	0.011	43.995	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	101	PRO	0	0.025	0.001	46.945	0.003	0.003	0.000	0.000	0.000	0.000
81	A	102	CYS	0	-0.005	0.002	47.294	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	103	TRP	0	-0.013	0.005	49.271	0.002	0.002	0.000	0.000	0.000	0.000
83	A	104	HIS	0	0.095	0.045	48.007	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	105	PRO	0	0.054	0.038	50.908	0.001	0.001	0.000	0.000	0.000	0.000
85	A	106	ASN	0	-0.030	-0.033	46.509	0.000	0.000	0.000	0.000	0.000	0.000
86	A	107	VAL	0	0.008	0.013	45.330	0.003	0.003	0.000	0.000	0.000	0.000
87	A	108	ASP	-1	-0.747	-0.849	46.704	0.043	0.043	0.000	0.000	0.000	0.000
88	A	109	GLN	0	0.004	-0.008	48.382	0.000	0.000	0.000	0.000	0.000	0.000
89	A	110	SER	0	-0.040	-0.020	45.473	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	111	GLY	0	-0.044	-0.008	44.530	0.001	0.001	0.000	0.000	0.000	0.000
91	A	112	ASN	0	-0.038	-0.037	42.264	0.004	0.004	0.000	0.000	0.000	0.000
92	A	113	ILE	0	0.038	0.005	40.004	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	114	CYS	0	-0.038	-0.013	41.609	0.005	0.005	0.000	0.000	0.000	0.000
94	A	115	LEU	0	0.021	0.008	39.022	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	116	ASP	-1	-0.841	-0.919	39.679	0.083	0.083	0.000	0.000	0.000	0.000
96	A	117	ILE	0	-0.015	-0.014	35.538	0.006	0.006	0.000	0.000	0.000	0.000
97	A	118	LEU	0	-0.019	-0.016	34.753	0.008	0.008	0.000	0.000	0.000	0.000
98	A	119	LYS	1	0.816	0.876	35.941	-0.089	-0.089	0.000	0.000	0.000	0.000
99	A	120	GLU	-1	-0.835	-0.888	35.666	0.103	0.103	0.000	0.000	0.000	0.000
100	A	121	ASN	0	0.029	0.015	36.593	0.009	0.009	0.000	0.000	0.000	0.000
101	A	122	TRP	0	-0.003	0.000	27.993	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	123	THR	0	0.003	-0.006	29.938	0.007	0.007	0.000	0.000	0.000	0.000
103	A	124	ALA	0	-0.033	-0.016	24.600	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	125	SER	0	-0.054	-0.032	25.515	0.014	0.014	0.000	0.000	0.000	0.000
105	A	126	TYR	0	-0.048	-0.008	27.879	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	127	ASP	-1	-0.804	-0.889	28.107	0.108	0.108	0.000	0.000	0.000	0.000
107	A	128	VAL	0	0.017	-0.007	28.983	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	129	ARG	1	0.818	0.880	31.309	-0.068	-0.068	0.000	0.000	0.000	0.000
109	A	130	THR	0	-0.010	-0.021	32.168	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	131	ILE	0	-0.027	0.003	31.716	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	132	LEU	0	-0.006	-0.004	34.916	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	133	LEU	0	0.029	0.017	36.325	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	134	SER	0	-0.028	-0.013	37.625	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	135	LEU	0	-0.027	-0.011	39.613	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	136	GLN	0	-0.047	-0.034	41.378	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	137	SER	0	-0.005	-0.019	42.695	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	138	LEU	0	-0.003	0.009	43.533	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	139	LEU	0	-0.066	-0.031	45.736	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	140	GLY	0	-0.024	-0.018	48.188	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.950	-0.962	47.726	0.045	0.045	0.000	0.000	0.000	0.000
121	A	142	PRO	0	-0.028	-0.001	48.131	0.003	0.003	0.000	0.000	0.000	0.000
122	A	143	ASN	0	0.048	0.025	45.640	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	144	ASN	0	-0.011	-0.030	49.571	0.001	0.001	0.000	0.000	0.000	0.000
124	A	145	ALA	0	0.004	0.015	51.064	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	146	SER	0	-0.065	-0.044	49.607	0.001	0.001	0.000	0.000	0.000	0.000
126	A	147	PRO	0	-0.014	0.010	49.851	0.002	0.002	0.000	0.000	0.000	0.000
127	A	148	LEU	0	-0.048	-0.012	45.631	0.001	0.001	0.000	0.000	0.000	0.000
128	A	149	ASN	0	-0.067	-0.039	50.372	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	150	ALA	0	0.067	0.028	53.415	0.000	0.000	0.000	0.000	0.000	0.000
130	A	151	GLN	0	0.067	0.028	56.479	0.001	0.001	0.000	0.000	0.000	0.000
131	A	152	ALA	0	-0.023	0.002	54.405	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	153	ALA	0	0.032	-0.006	54.652	0.000	0.000	0.000	0.000	0.000	0.000
133	A	154	ASP	-1	-0.916	-0.952	56.215	0.034	0.034	0.000	0.000	0.000	0.000
134	A	155	MET	0	-0.045	-0.006	59.604	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	156	TRP	0	0.014	0.019	53.287	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	157	SER	0	-0.039	-0.018	58.329	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	158	ASN	0	-0.008	-0.005	61.452	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	159	GLN	0	0.046	-0.002	56.653	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	160	THR	0	-0.003	0.003	60.638	0.000	0.000	0.000	0.000	0.000	0.000
140	A	161	GLU	-1	-0.830	-0.902	63.146	0.019	0.019	0.000	0.000	0.000	0.000
141	A	162	TYR	0	0.034	0.008	53.491	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	163	LYS	1	0.925	0.974	57.647	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	164	LYS	1	0.787	0.881	59.418	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	165	VAL	0	0.023	0.010	59.209	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	166	LEU	0	-0.022	0.002	53.063	0.000	0.000	0.000	0.000	0.000	0.000
146	A	167	HIS	0	-0.064	-0.053	55.764	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.830	-0.891	58.104	0.017	0.017	0.000	0.000	0.000	0.000
148	A	169	LYS	1	0.853	0.912	56.391	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	170	TYR	0	-0.046	-0.037	49.708	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	171	LYS	1	0.960	0.975	54.485	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	172	THR	0	0.029	0.009	56.972	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	173	ALA	0	-0.049	-0.022	52.594	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	174	GLN	0	-0.078	-0.036	51.322	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	175	SER	0	-0.051	-0.040	54.438	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	176	ASP	-1	-0.875	-0.895	56.988	0.009	0.009	0.000	0.000	0.000	0.000
156	A	177	LYS	1	0.874	0.925	49.975	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:MET)