FMO DATABASE

FMODB ID: 89YNY

Calculation Name: 5ENU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ENU

Chain ID: A

ChEMBL ID:

UniProt ID: B1YRI5

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	157
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1548752.980984
FMO2-HF: Nuclear repulsion	1487481.232123
FMO2-HF: Total energy	-61271.748861
FMO2-MP2: Total energy	-61451.292429

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:HIS)

Summations of interaction energy for fragment #1(A:-3:HIS)

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.
-7.01	-0.969	4.173	-3.453	-6.76	0

Interaction energy analysis for fragmet #1(A:-3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.022

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	-1	HIS	0	-0.009	0.008	2.871	-2.230	1.620	0.119	-1.793	-2.176	0.000
4	A	0	HIS	0	0.008	-0.003	3.065	-3.158	-2.050	0.118	-0.563	-0.662	-0.005
5	A	1	MET	0	-0.035	-0.015	2.500	-2.131	-1.168	3.937	-1.093	-3.807	0.005
6	A	2	SER	0	0.038	0.020	5.917	0.397	0.397	0.000	0.000	0.000	0.000
7	A	3	VAL	0	-0.038	-0.013	9.717	0.223	0.223	0.000	0.000	0.000	0.000
8	A	4	GLU	-1	-0.897	-0.962	11.814	-0.167	-0.167	0.000	0.000	0.000	0.000
9	A	5	VAL	0	-0.049	-0.026	13.461	0.116	0.116	0.000	0.000	0.000	0.000
10	A	6	ASP	-1	-0.917	-0.958	15.482	0.265	0.265	0.000	0.000	0.000	0.000
11	A	7	ARG	1	0.845	0.928	10.012	-0.285	-0.285	0.000	0.000	0.000	0.000
12	A	8	GLN	0	-0.049	-0.024	7.863	-0.107	-0.107	0.000	0.000	0.000	0.000
13	A	9	VAL	0	-0.003	-0.002	8.951	0.018	0.018	0.000	0.000	0.000	0.000
14	A	10	PRO	0	-0.031	-0.015	5.065	0.235	0.355	-0.001	-0.004	-0.115	0.000
15	A	11	ASP	-1	-0.792	-0.886	6.465	0.376	0.376	0.000	0.000	0.000	0.000
16	A	12	PHE	0	-0.023	-0.015	7.091	-0.262	-0.262	0.000	0.000	0.000	0.000
17	A	13	THR	0	0.073	0.034	9.754	0.137	0.137	0.000	0.000	0.000	0.000
18	A	14	ALA	0	-0.026	0.006	12.724	-0.142	-0.142	0.000	0.000	0.000	0.000
19	A	15	PRO	0	0.048	0.025	15.532	0.058	0.058	0.000	0.000	0.000	0.000
20	A	16	ALA	0	0.032	0.008	19.197	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	17	THR	0	-0.044	-0.026	21.792	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	18	GLY	0	-0.023	-0.016	24.756	0.017	0.017	0.000	0.000	0.000	0.000
23	A	19	GLY	0	-0.001	0.008	23.166	0.010	0.010	0.000	0.000	0.000	0.000
24	A	20	ASP	-1	-0.981	-0.982	17.508	0.037	0.037	0.000	0.000	0.000	0.000
25	A	21	ILE	0	-0.009	-0.007	17.146	0.030	0.030	0.000	0.000	0.000	0.000
26	A	22	SER	0	0.015	-0.013	13.163	-0.067	-0.067	0.000	0.000	0.000	0.000
27	A	23	LEU	0	-0.037	-0.009	10.731	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	24	SER	0	-0.034	-0.059	11.924	-0.078	-0.078	0.000	0.000	0.000	0.000
29	A	25	ASP	-1	-0.821	-0.909	14.111	0.312	0.312	0.000	0.000	0.000	0.000
30	A	26	LEU	0	-0.104	-0.054	16.750	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	27	LYS	1	0.947	0.995	13.477	-0.915	-0.915	0.000	0.000	0.000	0.000
32	A	28	GLY	0	-0.025	-0.008	17.553	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	29	ARG	1	0.821	0.906	20.192	-0.346	-0.346	0.000	0.000	0.000	0.000
34	A	30	LYS	1	0.849	0.928	20.029	-0.193	-0.193	0.000	0.000	0.000	0.000
35	A	31	LEU	0	0.004	0.001	16.649	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	32	VAL	0	-0.008	0.004	20.117	0.004	0.004	0.000	0.000	0.000	0.000
37	A	33	LEU	0	0.013	0.011	16.074	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	34	TYR	0	-0.006	-0.009	20.211	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	35	PHE	0	0.063	0.024	16.011	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	36	TYR	0	-0.045	-0.060	22.227	0.001	0.001	0.000	0.000	0.000	0.000
41	A	37	PRO	0	-0.038	-0.033	24.985	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	38	LYS	1	0.839	0.887	26.471	0.137	0.137	0.000	0.000	0.000	0.000
43	A	39	ASP	-1	-0.698	-0.793	28.011	-0.071	-0.071	0.000	0.000	0.000	0.000
44	A	40	ASN	0	-0.009	-0.007	30.132	0.002	0.002	0.000	0.000	0.000	0.000
45	A	41	THR	0	0.003	0.015	31.739	0.002	0.002	0.000	0.000	0.000	0.000
46	A	42	PRO	0	0.069	0.029	34.408	0.006	0.006	0.000	0.000	0.000	0.000
47	A	43	GLY	0	0.025	0.019	33.594	0.007	0.007	0.000	0.000	0.000	0.000
48	A	44	CYS	0	-0.031	0.021	29.756	0.006	0.006	0.000	0.000	0.000	0.000
49	A	45	THR	0	0.007	0.001	31.282	0.008	0.008	0.000	0.000	0.000	0.000
50	A	46	THR	0	-0.025	-0.013	34.016	0.008	0.008	0.000	0.000	0.000	0.000
51	A	47	GLU	-1	-0.781	-0.890	28.171	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	48	GLY	0	0.012	0.017	30.307	0.011	0.011	0.000	0.000	0.000	0.000
53	A	49	LEU	0	0.006	-0.015	31.245	0.010	0.010	0.000	0.000	0.000	0.000
54	A	50	GLN	0	0.031	0.014	33.743	0.003	0.003	0.000	0.000	0.000	0.000
55	A	51	PHE	0	0.027	0.008	26.910	0.010	0.010	0.000	0.000	0.000	0.000
56	A	52	ARG	1	0.807	0.897	31.407	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	53	GLU	-1	-0.993	-0.980	33.420	0.035	0.035	0.000	0.000	0.000	0.000
58	A	54	LEU	0	0.024	0.000	33.275	0.006	0.006	0.000	0.000	0.000	0.000
59	A	55	TYR	0	-0.004	-0.003	27.663	0.009	0.009	0.000	0.000	0.000	0.000
60	A	56	PRO	0	0.014	-0.009	31.756	0.014	0.014	0.000	0.000	0.000	0.000
61	A	57	LYS	1	0.931	0.968	33.652	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	58	PHE	0	0.058	0.028	27.746	0.010	0.010	0.000	0.000	0.000	0.000
63	A	59	LYS	1	0.824	0.907	27.266	-0.134	-0.134	0.000	0.000	0.000	0.000
64	A	60	LYS	1	0.923	0.968	30.098	-0.097	-0.097	0.000	0.000	0.000	0.000
65	A	61	ALA	0	-0.023	-0.001	29.540	0.006	0.006	0.000	0.000	0.000	0.000
66	A	62	GLY	0	0.023	0.015	27.042	0.016	0.016	0.000	0.000	0.000	0.000
67	A	63	ALA	0	-0.030	-0.013	24.375	0.030	0.030	0.000	0.000	0.000	0.000
68	A	64	GLU	-1	-0.792	-0.870	22.531	0.140	0.140	0.000	0.000	0.000	0.000
69	A	65	ILE	0	-0.012	-0.007	23.510	0.008	0.008	0.000	0.000	0.000	0.000
70	A	66	ILE	0	0.032	0.008	19.206	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	67	GLY	0	0.020	0.018	22.064	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	68	VAL	0	-0.011	-0.001	18.034	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	69	SER	0	0.005	-0.014	21.344	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	70	ARG	1	0.894	0.928	20.195	0.297	0.297	0.000	0.000	0.000	0.000
75	A	71	ASP	-1	-0.817	-0.855	22.322	-0.154	-0.154	0.000	0.000	0.000	0.000
76	A	72	SER	0	0.048	0.035	24.070	0.005	0.005	0.000	0.000	0.000	0.000
77	A	73	LEU	0	0.126	0.056	22.670	0.012	0.012	0.000	0.000	0.000	0.000
78	A	74	ARG	1	1.009	1.020	25.999	0.127	0.127	0.000	0.000	0.000	0.000
79	A	75	SER	0	-0.099	-0.066	28.480	0.012	0.012	0.000	0.000	0.000	0.000
80	A	76	HIS	1	0.832	0.881	23.101	0.100	0.100	0.000	0.000	0.000	0.000
81	A	77	ASP	-1	-0.853	-0.926	28.243	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	78	ASN	0	-0.093	-0.057	30.499	0.012	0.012	0.000	0.000	0.000	0.000
83	A	79	PHE	0	-0.017	-0.010	29.297	0.006	0.006	0.000	0.000	0.000	0.000
84	A	80	LYS	1	0.894	0.922	28.494	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	81	ALA	0	0.000	0.002	31.620	0.008	0.008	0.000	0.000	0.000	0.000
86	A	82	LYS	1	0.857	0.924	34.981	0.050	0.050	0.000	0.000	0.000	0.000
87	A	83	LEU	0	-0.043	-0.024	32.720	0.001	0.001	0.000	0.000	0.000	0.000
88	A	84	GLU	-1	-0.865	-0.911	35.514	0.021	0.021	0.000	0.000	0.000	0.000
89	A	85	LEU	0	-0.024	-0.003	29.541	0.007	0.007	0.000	0.000	0.000	0.000
90	A	86	PRO	0	-0.032	-0.005	31.309	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	87	PHE	0	0.012	0.008	26.289	0.011	0.011	0.000	0.000	0.000	0.000
92	A	88	PRO	0	0.028	0.021	23.036	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	89	LEU	0	-0.018	-0.012	23.755	0.003	0.003	0.000	0.000	0.000	0.000
94	A	90	ILE	0	0.101	0.041	16.849	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	91	SER	0	-0.123	-0.076	20.644	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	92	ASP	-1	-0.673	-0.837	15.845	-0.359	-0.359	0.000	0.000	0.000	0.000
97	A	93	ALA	0	-0.050	-0.028	18.612	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	94	ASP	-1	-0.920	-0.964	15.234	-0.546	-0.546	0.000	0.000	0.000	0.000
99	A	95	GLU	-1	-0.835	-0.891	16.032	-0.565	-0.565	0.000	0.000	0.000	0.000
100	A	96	ALA	0	0.057	0.050	11.330	-0.063	-0.063	0.000	0.000	0.000	0.000
101	A	97	LEU	0	0.001	-0.017	11.974	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	98	CYS	0	-0.109	-0.085	13.701	0.057	0.057	0.000	0.000	0.000	0.000
103	A	99	ALA	0	-0.027	-0.010	12.494	0.022	0.022	0.000	0.000	0.000	0.000
104	A	100	LEU	0	-0.007	0.011	8.107	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	101	PHE	0	-0.001	-0.023	11.314	0.121	0.121	0.000	0.000	0.000	0.000
106	A	102	ASP	-1	-0.901	-0.924	14.434	-0.386	-0.386	0.000	0.000	0.000	0.000
107	A	103	VAL	0	0.008	0.016	16.173	0.049	0.049	0.000	0.000	0.000	0.000
108	A	104	ILE	0	-0.036	-0.008	18.237	0.034	0.034	0.000	0.000	0.000	0.000
109	A	105	LYS	1	0.870	0.912	20.603	0.193	0.193	0.000	0.000	0.000	0.000
110	A	106	MET	0	-0.004	0.009	23.831	0.006	0.006	0.000	0.000	0.000	0.000
111	A	107	LYS	1	0.896	0.947	26.161	0.214	0.214	0.000	0.000	0.000	0.000
112	A	108	LYS	1	0.906	0.936	29.843	0.216	0.216	0.000	0.000	0.000	0.000
113	A	109	MET	0	-0.015	-0.006	32.222	0.014	0.014	0.000	0.000	0.000	0.000
114	A	110	TYR	0	0.042	0.012	35.570	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	111	GLY	0	0.026	0.019	36.421	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	112	LYS	1	0.920	0.967	30.430	0.223	0.223	0.000	0.000	0.000	0.000
117	A	113	GLU	-1	-0.836	-0.891	27.874	-0.271	-0.271	0.000	0.000	0.000	0.000
118	A	114	VAL	0	-0.049	-0.041	28.866	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	115	ARG	1	0.933	0.938	18.301	0.542	0.542	0.000	0.000	0.000	0.000
120	A	116	GLY	0	-0.034	-0.022	25.349	0.014	0.014	0.000	0.000	0.000	0.000
121	A	117	ILE	0	0.046	0.037	21.498	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	118	GLU	-1	-0.905	-0.930	22.980	-0.137	-0.137	0.000	0.000	0.000	0.000
123	A	119	ARG	1	0.839	0.889	23.401	0.058	0.058	0.000	0.000	0.000	0.000
124	A	120	SER	0	0.025	0.009	21.458	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	121	THR	0	-0.056	-0.012	22.110	0.001	0.001	0.000	0.000	0.000	0.000
126	A	122	PHE	0	0.037	0.028	17.626	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	123	LEU	0	-0.006	0.016	19.761	0.003	0.003	0.000	0.000	0.000	0.000
128	A	124	ILE	0	0.023	0.011	14.536	0.009	0.009	0.000	0.000	0.000	0.000
129	A	125	ASP	-1	-0.764	-0.875	17.082	0.495	0.495	0.000	0.000	0.000	0.000
130	A	126	ALA	0	0.012	0.007	17.651	0.046	0.046	0.000	0.000	0.000	0.000
131	A	127	ASP	-1	-0.899	-0.941	15.922	0.588	0.588	0.000	0.000	0.000	0.000
132	A	128	GLY	0	-0.025	-0.009	13.282	0.162	0.162	0.000	0.000	0.000	0.000
133	A	129	VAL	0	-0.008	-0.007	12.564	0.151	0.151	0.000	0.000	0.000	0.000
134	A	130	LEU	0	-0.026	-0.006	13.695	-0.109	-0.109	0.000	0.000	0.000	0.000
135	A	131	ARG	1	0.873	0.918	15.550	-0.387	-0.387	0.000	0.000	0.000	0.000
136	A	132	GLN	0	0.026	0.013	18.999	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	133	ALA	0	0.006	0.004	19.013	0.013	0.013	0.000	0.000	0.000	0.000
138	A	134	TRP	0	0.005	0.005	21.051	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	135	ARG	1	0.901	0.919	16.750	0.141	0.141	0.000	0.000	0.000	0.000
140	A	136	GLY	0	0.022	0.008	24.088	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	137	ILE	0	-0.036	0.005	26.539	0.003	0.003	0.000	0.000	0.000	0.000
142	A	138	LYS	1	0.910	0.952	29.072	0.004	0.004	0.000	0.000	0.000	0.000
143	A	139	VAL	0	0.026	0.001	31.321	0.006	0.006	0.000	0.000	0.000	0.000
144	A	140	PRO	0	-0.030	-0.032	32.941	0.008	0.008	0.000	0.000	0.000	0.000
145	A	141	GLY	0	0.067	0.033	34.974	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	142	HIS	0	0.008	0.011	26.370	0.007	0.007	0.000	0.000	0.000	0.000
147	A	143	VAL	0	0.005	-0.004	30.183	0.011	0.011	0.000	0.000	0.000	0.000
148	A	144	ASP	-1	-0.883	-0.944	31.170	0.054	0.054	0.000	0.000	0.000	0.000
149	A	145	ASP	-1	-0.891	-0.934	30.049	0.056	0.056	0.000	0.000	0.000	0.000
150	A	146	VAL	0	-0.062	-0.036	25.519	0.016	0.016	0.000	0.000	0.000	0.000
151	A	147	LEU	0	-0.031	-0.016	27.875	0.020	0.020	0.000	0.000	0.000	0.000
152	A	148	SER	0	-0.011	-0.017	30.247	0.011	0.011	0.000	0.000	0.000	0.000
153	A	149	ALA	0	0.003	0.005	25.950	0.010	0.010	0.000	0.000	0.000	0.000
154	A	150	VAL	0	-0.018	-0.021	25.056	0.020	0.020	0.000	0.000	0.000	0.000
155	A	151	GLN	0	-0.065	-0.042	26.979	0.012	0.012	0.000	0.000	0.000	0.000
156	A	152	ALA	0	-0.009	0.017	28.840	0.002	0.002	0.000	0.000	0.000	0.000
157	A	153	LEU	0	-0.060	-0.013	22.475	0.011	0.011	0.000	0.000	0.000	0.000

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