FMO DATABASE

FMODB ID: 3QZRL

Calculation Name: 2EEY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EEY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5L3F4

Base Structure: X-ray

Registration Date: 2023-03-13

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	160
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1377435.434475
FMO2-HF: Nuclear repulsion	1315301.521445
FMO2-HF: Total energy	-62133.91303
FMO2-MP2: Total energy	-62308.693092

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-2.577	0.203	-0.014	-1.567	-1.199	0.005

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.005

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	4	PHE	0	0.003	0.013	3.884	0.830	3.610	-0.014	-1.567	-1.199	0.005
4	A	5	THR	0	0.020	0.004	6.562	-0.232	-0.232	0.000	0.000	0.000	0.000
5	A	6	HIS	0	-0.030	-0.007	8.875	-0.189	-0.189	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.038	0.018	10.876	-0.104	-0.104	0.000	0.000	0.000	0.000
7	A	8	ASN	0	0.018	0.010	12.758	0.019	0.019	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.775	-0.884	14.873	-0.074	-0.074	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.025	0.001	16.271	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.000	0.013	15.068	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.892	0.936	16.157	0.164	0.164	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.037	0.014	15.513	0.010	0.010	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.802	0.877	14.050	-0.106	-0.106	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.037	0.030	15.149	0.043	0.043	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.060	-0.020	11.634	0.003	0.003	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.747	-0.854	14.684	0.268	0.268	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.099	-0.083	15.252	0.106	0.106	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.004	-0.021	17.464	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	HIS	0	0.005	0.009	17.707	0.015	0.015	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.809	0.935	13.754	-0.600	-0.600	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.843	-0.915	18.359	0.344	0.344	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.805	-0.886	20.185	0.288	0.288	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.058	-0.023	19.886	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.015	-0.008	22.135	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.798	0.927	15.997	-0.405	-0.405	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.002	-0.005	20.007	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.003	0.015	18.005	0.029	0.029	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.025	0.014	19.574	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.023	-0.009	19.485	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.026	0.019	20.942	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.024	0.018	22.286	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.026	-0.010	24.919	0.007	0.007	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.049	0.023	28.385	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	35	THR	0	0.004	0.020	31.088	0.004	0.004	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.025	-0.022	33.357	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.044	0.024	36.899	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.910	0.928	40.417	0.013	0.013	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.857	-0.923	42.974	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.012	-0.001	38.886	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	TYR	0	0.027	0.016	39.503	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.834	-0.895	41.401	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.810	0.911	44.692	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.055	-0.023	36.959	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.067	-0.039	41.805	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.015	0.019	44.320	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	ASN	0	0.013	0.011	46.133	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.011	0.011	49.359	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.025	-0.015	51.443	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.817	-0.923	47.127	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.783	0.879	47.682	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.000	0.013	45.778	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.828	-0.917	40.686	0.020	0.020	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.030	-0.003	37.502	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.015	0.017	35.603	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.006	0.003	36.266	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.012	-0.012	37.365	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.047	0.013	33.237	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.012	0.001	32.577	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.017	-0.011	32.663	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.035	0.021	32.765	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.034	0.016	28.955	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.005	-0.023	28.305	0.009	0.009	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.082	-0.053	29.762	0.007	0.007	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.022	0.015	26.904	0.004	0.004	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.021	0.021	24.635	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.875	0.937	24.765	-0.055	-0.055	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.869	0.929	26.803	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.017	0.003	20.299	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.002	-0.007	21.993	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.871	-0.917	23.041	0.047	0.047	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.026	-0.010	23.783	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.004	0.002	17.253	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.009	-0.010	19.458	0.024	0.024	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.041	-0.009	15.866	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.050	-0.017	17.016	0.051	0.051	0.000	0.000	0.000	0.000
76	A	77	HIS	0	0.009	-0.017	15.347	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	78	PRO	0	0.033	0.027	20.193	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.012	-0.015	19.685	0.015	0.015	0.000	0.000	0.000	0.000
79	A	80	MET	0	0.009	0.008	24.249	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.022	-0.018	22.925	0.012	0.012	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.860	0.924	26.388	-0.168	-0.168	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.010	0.011	27.444	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.058	-0.031	26.446	0.011	0.011	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.862	-0.921	27.987	0.063	0.063	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.066	-0.036	28.018	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.038	0.046	29.373	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.032	-0.001	30.334	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.004	0.000	32.122	0.003	0.003	0.000	0.000	0.000	0.000
89	A	90	TRP	0	0.023	0.010	33.615	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.880	-0.934	30.740	0.011	0.011	0.000	0.000	0.000	0.000
91	A	92	ASN	0	0.017	-0.012	34.875	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.836	-0.880	29.814	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.033	-0.026	33.433	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.965	-0.991	36.640	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.028	-0.004	35.936	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	HIS	0	0.040	0.021	36.314	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.807	0.877	28.564	0.008	0.008	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.014	0.020	32.846	0.004	0.004	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.010	0.000	27.685	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.004	-0.001	28.008	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.001	-0.013	24.847	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.030	0.039	24.222	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.037	-0.033	23.877	0.012	0.012	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.011	0.013	22.104	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.954	0.979	22.838	-0.119	-0.119	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.052	0.011	21.288	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.865	0.916	23.975	-0.222	-0.222	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.016	0.016	22.271	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.102	0.027	18.672	0.032	0.032	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.099	-0.058	15.679	0.119	0.119	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.011	-0.002	15.093	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.022	-0.006	16.002	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.859	-0.948	13.107	0.361	0.361	0.000	0.000	0.000	0.000
114	A	115	MET	0	0.028	0.023	14.986	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.785	-0.887	17.472	0.148	0.148	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.018	-0.012	19.794	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.005	-0.010	15.685	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.002	0.008	20.240	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.016	-0.002	22.609	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.018	0.000	23.234	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.016	-0.023	22.460	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.011	-0.002	25.141	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	124	CYS	0	-0.061	-0.001	28.103	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.041	0.005	27.828	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.007	-0.005	27.149	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.037	-0.016	30.790	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.004	0.002	33.121	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	TYR	0	0.004	-0.006	32.977	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.883	-0.946	34.826	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	131	MET	0	0.009	0.001	36.694	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	CYS	0	-0.014	-0.001	38.180	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.805	0.905	37.582	0.012	0.012	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.010	-0.003	39.819	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.032	-0.010	42.814	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.811	-0.914	39.237	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.810	0.892	38.247	0.024	0.024	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.009	0.003	36.283	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.059	0.004	34.473	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.006	0.007	29.068	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.003	0.001	26.462	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.032	0.007	24.981	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.014	0.004	21.615	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.013	-0.029	20.380	0.010	0.010	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.079	-0.056	17.596	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.023	0.019	13.976	0.018	0.018	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.011	0.008	17.158	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.801	-0.884	17.126	0.164	0.164	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.862	0.947	12.164	-0.546	-0.546	0.000	0.000	0.000	0.000
149	A	150	THR	0	0.017	0.002	17.152	0.022	0.022	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.095	0.043	17.582	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.012	0.001	14.469	0.024	0.024	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.987	0.982	7.309	-2.255	-2.255	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.008	-0.003	8.985	0.030	0.030	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.040	0.030	10.852	-0.086	-0.086	0.000	0.000	0.000	0.000
155	A	156	HIS	0	-0.082	-0.044	14.538	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	157	TYR	0	0.009	0.021	11.890	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.913	0.906	14.604	-0.170	-0.170	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.837	0.926	15.305	0.022	0.022	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.932	0.968	13.654	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	161	THR	0	0.037	0.030	19.236	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)