FMO DATABASE

FMODB ID: 53KQZ

Calculation Name: 4Y66-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y66

Chain ID: A

ChEMBL ID:

UniProt ID: E2RTU1

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:

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	128
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-729128.426646
FMO2-HF: Nuclear repulsion	677199.299569
FMO2-HF: Total energy	-51929.127078
FMO2-MP2: Total energy	-52081.328863

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:76:ARG)

Summations of interaction energy for fragment #1(A:76:ARG)

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.
37.327	40.766	1.115	-1.633	-2.92	-0.002

Interaction energy analysis for fragmet #1(A:76:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.019 / q_NPA : 1.000

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

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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	78	GLN	0	0.111	0.038	3.800	-1.899	0.112	-0.008	-0.875	-1.127	0.002
4	A	79	ALA	0	-0.015	-0.013	2.556	0.136	1.044	1.119	-0.643	-1.384	-0.004
5	A	80	ALA	0	0.029	0.017	3.767	1.093	1.613	0.004	-0.115	-0.409	0.000
6	A	81	ARG	1	0.893	0.957	5.611	33.529	33.529	0.000	0.000	0.000	0.000
7	A	82	THR	0	0.024	0.003	7.228	3.444	3.444	0.000	0.000	0.000	0.000
8	A	83	GLU	-1	-0.796	-0.855	7.777	-26.136	-26.136	0.000	0.000	0.000	0.000
9	A	84	LEU	0	0.000	-0.002	10.346	1.670	1.670	0.000	0.000	0.000	0.000
10	A	85	ALA	0	-0.022	-0.004	12.263	1.759	1.759	0.000	0.000	0.000	0.000
11	A	86	ARG	1	0.825	0.873	11.294	24.909	24.909	0.000	0.000	0.000	0.000
12	A	87	LEU	0	0.040	-0.002	13.870	1.115	1.115	0.000	0.000	0.000	0.000
13	A	88	GLN	0	0.020	0.035	16.817	0.715	0.715	0.000	0.000	0.000	0.000
14	A	89	LYS	1	0.954	0.976	16.514	16.732	16.732	0.000	0.000	0.000	0.000
15	A	90	ALA	0	-0.027	-0.009	19.364	0.670	0.670	0.000	0.000	0.000	0.000
16	A	91	LEU	0	0.007	0.013	20.750	0.592	0.592	0.000	0.000	0.000	0.000
17	A	92	GLU	-1	-0.892	-0.934	22.195	-12.359	-12.359	0.000	0.000	0.000	0.000
18	A	93	GLU	-1	-0.855	-0.933	24.439	-10.276	-10.276	0.000	0.000	0.000	0.000
19	A	94	GLN	0	-0.012	-0.014	24.731	0.815	0.815	0.000	0.000	0.000	0.000
20	A	95	THR	0	-0.005	-0.017	26.149	0.443	0.443	0.000	0.000	0.000	0.000
21	A	96	ASN	0	-0.007	-0.025	28.385	0.701	0.701	0.000	0.000	0.000	0.000
22	A	97	PHE	0	-0.072	-0.026	29.525	0.445	0.445	0.000	0.000	0.000	0.000
23	A	98	ILE	0	0.030	0.004	28.805	0.345	0.345	0.000	0.000	0.000	0.000
24	A	99	ASP	-1	-0.929	-0.949	32.313	-8.484	-8.484	0.000	0.000	0.000	0.000
25	A	100	LYS	1	0.950	0.978	30.749	10.272	10.272	0.000	0.000	0.000	0.000
26	A	101	ALA	0	-0.072	-0.013	34.933	0.293	0.293	0.000	0.000	0.000	0.000
27	A	102	THR	0	0.008	-0.008	35.809	0.217	0.217	0.000	0.000	0.000	0.000
28	A	103	ALA	0	0.024	0.025	38.345	0.246	0.246	0.000	0.000	0.000	0.000
29	A	104	ARG	1	0.895	0.929	35.411	8.656	8.656	0.000	0.000	0.000	0.000
30	A	105	ILE	0	-0.034	-0.019	38.936	0.197	0.197	0.000	0.000	0.000	0.000
31	A	106	GLU	-1	-0.940	-0.955	42.415	-6.971	-6.971	0.000	0.000	0.000	0.000
32	A	107	GLU	-1	-0.920	-0.966	44.306	-6.926	-6.926	0.000	0.000	0.000	0.000
33	A	108	LEU	0	-0.066	-0.039	43.860	0.198	0.198	0.000	0.000	0.000	0.000
34	A	109	LYS	1	0.767	0.848	45.658	6.699	6.699	0.000	0.000	0.000	0.000
35	A	110	VAL	0	0.023	0.032	48.024	0.129	0.129	0.000	0.000	0.000	0.000
36	A	111	GLY	0	-0.027	-0.008	50.921	0.116	0.116	0.000	0.000	0.000	0.000
37	A	112	ARG	1	0.819	0.921	49.288	6.495	6.495	0.000	0.000	0.000	0.000
38	A	113	GLU	-1	-0.742	-0.864	50.775	-6.469	-6.469	0.000	0.000	0.000	0.000
39	A	114	GLU	-1	-0.870	-0.902	49.744	-6.141	-6.141	0.000	0.000	0.000	0.000
40	A	115	THR	0	-0.018	-0.013	52.736	0.060	0.060	0.000	0.000	0.000	0.000
41	A	116	GLU	-1	-0.805	-0.894	56.239	-5.509	-5.509	0.000	0.000	0.000	0.000
42	A	117	GLU	-1	-0.882	-0.934	58.909	-5.100	-5.100	0.000	0.000	0.000	0.000
43	A	118	ARG	1	0.932	0.923	51.118	6.108	6.108	0.000	0.000	0.000	0.000
44	A	119	SER	0	-0.076	-0.050	55.915	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	120	SER	0	-0.080	-0.058	57.050	0.023	0.023	0.000	0.000	0.000	0.000
46	A	121	LEU	0	0.053	0.051	58.835	0.061	0.061	0.000	0.000	0.000	0.000
47	A	122	LEU	0	-0.006	-0.020	53.558	0.037	0.037	0.000	0.000	0.000	0.000
48	A	123	LYS	1	0.903	0.958	57.470	5.505	5.505	0.000	0.000	0.000	0.000
49	A	124	GLU	-1	-0.808	-0.891	59.367	-4.862	-4.862	0.000	0.000	0.000	0.000
50	A	125	LYS	1	0.800	0.882	58.984	5.150	5.150	0.000	0.000	0.000	0.000
51	A	126	LEU	0	0.016	0.027	56.853	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	127	ALA	0	0.012	0.008	60.044	0.051	0.051	0.000	0.000	0.000	0.000
53	A	128	LEU	0	0.007	-0.001	63.329	0.060	0.060	0.000	0.000	0.000	0.000
54	A	129	GLN	0	-0.031	-0.030	58.117	0.023	0.023	0.000	0.000	0.000	0.000
55	A	130	VAL	0	-0.008	0.007	61.296	0.025	0.025	0.000	0.000	0.000	0.000
56	A	131	LYS	1	0.809	0.887	63.827	4.600	4.600	0.000	0.000	0.000	0.000
57	A	132	LEU	0	0.005	-0.003	65.446	0.074	0.074	0.000	0.000	0.000	0.000
58	A	133	GLU	-1	-0.855	-0.916	63.566	-4.843	-4.843	0.000	0.000	0.000	0.000
59	A	134	GLU	-1	-0.819	-0.881	66.654	-4.513	-4.513	0.000	0.000	0.000	0.000
60	A	135	GLN	0	0.001	0.005	68.961	0.037	0.037	0.000	0.000	0.000	0.000
61	A	136	ARG	1	0.874	0.922	65.340	4.886	4.886	0.000	0.000	0.000	0.000
62	A	137	GLY	0	0.005	0.000	70.281	0.036	0.036	0.000	0.000	0.000	0.000
63	A	138	THR	0	0.001	-0.012	71.300	0.068	0.068	0.000	0.000	0.000	0.000
64	A	139	PHE	0	-0.027	-0.021	74.218	0.058	0.058	0.000	0.000	0.000	0.000
65	A	140	ARG	1	0.898	0.950	68.810	4.605	4.605	0.000	0.000	0.000	0.000
66	A	141	ASP	-1	-0.853	-0.911	73.543	-4.335	-4.335	0.000	0.000	0.000	0.000
67	A	142	LEU	0	-0.018	-0.021	76.583	0.057	0.057	0.000	0.000	0.000	0.000
68	A	143	LEU	0	-0.029	-0.008	77.654	0.058	0.058	0.000	0.000	0.000	0.000
69	A	144	LYS	1	0.827	0.919	76.134	4.241	4.241	0.000	0.000	0.000	0.000
70	A	145	ASN	0	-0.052	-0.019	80.522	0.024	0.024	0.000	0.000	0.000	0.000
71	A	146	ASP	-1	-0.800	-0.902	84.137	-3.666	-3.666	0.000	0.000	0.000	0.000
72	A	147	PRO	0	0.005	-0.012	86.444	0.045	0.045	0.000	0.000	0.000	0.000
73	A	148	ASP	-1	-0.910	-0.942	89.507	-3.425	-3.425	0.000	0.000	0.000	0.000
74	A	149	VAL	0	0.000	-0.004	89.359	0.050	0.050	0.000	0.000	0.000	0.000
75	A	150	ALA	0	-0.032	-0.014	90.100	0.038	0.038	0.000	0.000	0.000	0.000
76	A	151	GLN	0	0.009	0.005	92.060	0.004	0.004	0.000	0.000	0.000	0.000
77	A	152	LYS	1	0.980	1.000	94.851	3.417	3.417	0.000	0.000	0.000	0.000
78	A	153	LEU	0	-0.012	-0.016	92.139	0.043	0.043	0.000	0.000	0.000	0.000
79	A	154	ARG	1	0.926	0.952	91.617	3.501	3.501	0.000	0.000	0.000	0.000
80	A	155	ASN	0	0.034	0.029	97.781	0.029	0.029	0.000	0.000	0.000	0.000
81	A	156	TYR	0	-0.008	-0.017	99.432	0.028	0.028	0.000	0.000	0.000	0.000
82	A	157	THR	0	-0.047	-0.014	98.259	0.029	0.029	0.000	0.000	0.000	0.000
83	A	158	ASP	-1	-0.819	-0.912	101.325	-3.145	-3.145	0.000	0.000	0.000	0.000
84	A	159	ILE	0	-0.015	-0.005	103.887	0.034	0.034	0.000	0.000	0.000	0.000
85	A	160	ALA	0	0.009	0.002	103.697	0.031	0.031	0.000	0.000	0.000	0.000
86	A	161	LYS	1	0.906	0.955	102.181	3.179	3.179	0.000	0.000	0.000	0.000
87	A	162	GLN	0	-0.029	-0.011	106.335	0.019	0.019	0.000	0.000	0.000	0.000
88	A	163	GLU	-1	-0.892	-0.950	108.934	-2.877	-2.877	0.000	0.000	0.000	0.000
89	A	164	ALA	0	-0.054	-0.025	107.613	0.028	0.028	0.000	0.000	0.000	0.000
90	A	165	ASN	0	0.025	0.023	108.647	0.021	0.021	0.000	0.000	0.000	0.000
91	A	166	LEU	0	0.017	0.026	111.663	0.032	0.032	0.000	0.000	0.000	0.000
92	A	167	TRP	0	-0.008	-0.018	112.534	0.044	0.044	0.000	0.000	0.000	0.000
93	A	168	THR	0	0.012	0.002	111.733	0.013	0.013	0.000	0.000	0.000	0.000
94	A	169	ASP	-1	-0.856	-0.910	114.341	-2.725	-2.725	0.000	0.000	0.000	0.000
95	A	170	ASN	0	-0.057	-0.041	117.415	0.044	0.044	0.000	0.000	0.000	0.000
96	A	171	ILE	0	0.002	0.006	114.370	0.031	0.031	0.000	0.000	0.000	0.000
97	A	172	PHE	0	0.015	-0.001	114.799	0.031	0.031	0.000	0.000	0.000	0.000
98	A	173	CYS	0	-0.057	-0.022	119.762	0.040	0.040	0.000	0.000	0.000	0.000
99	A	174	LEU	0	0.013	-0.006	120.285	0.033	0.033	0.000	0.000	0.000	0.000
100	A	175	GLN	0	0.063	0.034	119.377	0.033	0.033	0.000	0.000	0.000	0.000
101	A	176	LYS	1	0.962	0.990	123.016	2.584	2.584	0.000	0.000	0.000	0.000
102	A	177	TYR	0	0.024	0.014	125.910	0.029	0.029	0.000	0.000	0.000	0.000
103	A	178	MET	0	0.040	0.005	122.129	0.026	0.026	0.000	0.000	0.000	0.000
104	A	179	LEU	0	-0.025	0.016	123.788	0.012	0.012	0.000	0.000	0.000	0.000
105	A	180	THR	0	-0.042	-0.031	127.813	0.027	0.027	0.000	0.000	0.000	0.000
106	A	181	LYS	1	0.837	0.914	130.748	2.486	2.486	0.000	0.000	0.000	0.000
107	A	182	LEU	0	0.001	0.005	128.791	0.019	0.019	0.000	0.000	0.000	0.000
108	A	183	GLN	0	-0.070	-0.024	131.341	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	184	MET	0	0.006	0.012	125.720	0.005	0.005	0.000	0.000	0.000	0.000
110	A	185	ASP	-1	-0.750	-0.858	124.619	-2.624	-2.624	0.000	0.000	0.000	0.000
111	A	186	LYS	1	0.933	0.966	121.291	2.654	2.654	0.000	0.000	0.000	0.000
112	A	187	LYS	1	0.922	0.960	116.684	2.747	2.747	0.000	0.000	0.000	0.000
113	A	188	THR	0	-0.027	-0.053	120.282	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	189	VAL	0	-0.010	-0.010	120.982	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	190	SER	0	-0.012	0.001	116.894	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	191	THR	0	-0.019	-0.025	115.811	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	192	ALA	0	-0.042	-0.004	116.064	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	193	LEU	0	-0.046	-0.022	117.309	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	194	GLY	0	0.025	0.020	113.289	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	195	ILE	0	-0.091	-0.027	112.320	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	196	THR	0	-0.007	-0.008	108.922	0.011	0.011	0.000	0.000	0.000	0.000
122	A	197	GLY	0	-0.026	-0.015	110.026	0.022	0.022	0.000	0.000	0.000	0.000
123	A	198	GLU	-1	-0.918	-0.976	106.624	-3.022	-3.022	0.000	0.000	0.000	0.000
124	A	199	PHE	0	-0.079	-0.024	108.105	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	200	ASP	-1	-0.860	-0.930	108.384	-2.935	-2.935	0.000	0.000	0.000	0.000
126	A	201	TYR	0	-0.095	-0.069	109.431	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	202	LEU	0	-0.071	-0.042	104.549	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	203	GLU	-1	-0.947	-0.969	104.032	-3.082	-3.082	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:76:ARG)