FMO DATABASE

FMODB ID: 434KN

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	OptH
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	-729252.039772
FMO2-HF: Nuclear repulsion	677323.668793
FMO2-HF: Total energy	-51928.370979
FMO2-MP2: Total energy	-52080.65425

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.
33.095	37.042	0.577	-1.788	-2.734	0.006

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 : 1.013 / q_NPA : 1.007

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	0.113	0.037	3.800	-1.465	0.785	-0.007	-1.035	-1.208	0.003
4	A	79	ALA	0	-0.003	-0.005	2.658	-1.358	-0.091	0.582	-0.667	-1.181	0.003
5	A	80	ALA	0	0.022	0.012	3.811	-0.436	-0.006	0.002	-0.086	-0.345	0.000
6	A	81	ARG	1	0.882	0.952	5.612	33.062	33.062	0.000	0.000	0.000	0.000
7	A	82	THR	0	0.036	0.013	8.073	3.032	3.032	0.000	0.000	0.000	0.000
8	A	83	GLU	-1	-0.802	-0.859	7.664	-25.727	-25.727	0.000	0.000	0.000	0.000
9	A	84	LEU	0	0.001	-0.003	10.336	1.566	1.566	0.000	0.000	0.000	0.000
10	A	85	ALA	0	-0.020	-0.005	12.608	1.684	1.684	0.000	0.000	0.000	0.000
11	A	86	ARG	1	0.822	0.873	11.095	24.501	24.501	0.000	0.000	0.000	0.000
12	A	87	LEU	0	0.043	-0.003	13.476	1.061	1.061	0.000	0.000	0.000	0.000
13	A	88	GLN	0	0.011	0.032	16.753	0.937	0.937	0.000	0.000	0.000	0.000
14	A	89	LYS	1	0.964	0.986	17.224	16.432	16.432	0.000	0.000	0.000	0.000
15	A	90	ALA	0	-0.023	-0.009	19.312	0.645	0.645	0.000	0.000	0.000	0.000
16	A	91	LEU	0	0.012	0.013	20.685	0.579	0.579	0.000	0.000	0.000	0.000
17	A	92	GLU	-1	-0.891	-0.932	22.505	-12.183	-12.183	0.000	0.000	0.000	0.000
18	A	93	GLU	-1	-0.924	-0.953	24.408	-10.489	-10.489	0.000	0.000	0.000	0.000
19	A	94	GLN	0	-0.016	-0.021	24.693	0.841	0.841	0.000	0.000	0.000	0.000
20	A	95	THR	0	-0.008	-0.016	26.054	0.450	0.450	0.000	0.000	0.000	0.000
21	A	96	ASN	0	-0.005	-0.026	28.398	0.677	0.677	0.000	0.000	0.000	0.000
22	A	97	PHE	0	-0.079	-0.031	29.520	0.430	0.430	0.000	0.000	0.000	0.000
23	A	98	ILE	0	0.037	0.010	29.049	0.348	0.348	0.000	0.000	0.000	0.000
24	A	99	ASP	-1	-0.917	-0.947	32.273	-8.437	-8.437	0.000	0.000	0.000	0.000
25	A	100	LYS	1	0.995	0.994	31.037	10.087	10.087	0.000	0.000	0.000	0.000
26	A	101	ALA	0	-0.072	-0.013	34.900	0.285	0.285	0.000	0.000	0.000	0.000
27	A	102	THR	0	0.004	-0.011	35.765	0.211	0.211	0.000	0.000	0.000	0.000
28	A	103	ALA	0	0.026	0.027	38.309	0.239	0.239	0.000	0.000	0.000	0.000
29	A	104	ARG	1	0.895	0.928	35.368	8.570	8.570	0.000	0.000	0.000	0.000
30	A	105	ILE	0	-0.020	-0.011	39.252	0.191	0.191	0.000	0.000	0.000	0.000
31	A	106	GLU	-1	-0.951	-0.957	42.376	-6.958	-6.958	0.000	0.000	0.000	0.000
32	A	107	GLU	-1	-0.918	-0.969	44.274	-6.906	-6.906	0.000	0.000	0.000	0.000
33	A	108	LEU	0	-0.072	-0.046	43.907	0.191	0.191	0.000	0.000	0.000	0.000
34	A	109	LYS	1	0.738	0.843	45.725	6.634	6.634	0.000	0.000	0.000	0.000
35	A	110	VAL	0	0.021	0.030	47.999	0.131	0.131	0.000	0.000	0.000	0.000
36	A	111	GLY	0	-0.030	-0.010	50.888	0.117	0.117	0.000	0.000	0.000	0.000
37	A	112	ARG	1	0.858	0.930	49.216	6.383	6.383	0.000	0.000	0.000	0.000
38	A	113	GLU	-1	-0.751	-0.861	50.746	-6.410	-6.410	0.000	0.000	0.000	0.000
39	A	114	GLU	-1	-0.880	-0.922	49.804	-6.149	-6.149	0.000	0.000	0.000	0.000
40	A	115	THR	0	-0.028	-0.025	52.726	0.056	0.056	0.000	0.000	0.000	0.000
41	A	116	GLU	-1	-0.832	-0.913	56.233	-5.465	-5.465	0.000	0.000	0.000	0.000
42	A	117	GLU	-1	-0.883	-0.938	58.911	-5.063	-5.063	0.000	0.000	0.000	0.000
43	A	118	ARG	1	0.951	0.950	51.382	6.037	6.037	0.000	0.000	0.000	0.000
44	A	119	SER	0	-0.064	-0.039	55.808	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	120	SER	0	-0.069	-0.040	57.051	0.023	0.023	0.000	0.000	0.000	0.000
46	A	121	LEU	0	0.065	0.058	59.038	0.056	0.056	0.000	0.000	0.000	0.000
47	A	122	LEU	0	-0.009	-0.026	53.320	0.040	0.040	0.000	0.000	0.000	0.000
48	A	123	LYS	1	0.920	0.965	57.486	5.475	5.475	0.000	0.000	0.000	0.000
49	A	124	GLU	-1	-0.838	-0.925	59.373	-4.826	-4.826	0.000	0.000	0.000	0.000
50	A	125	LYS	1	0.832	0.924	58.920	5.127	5.127	0.000	0.000	0.000	0.000
51	A	126	LEU	0	0.018	0.018	56.945	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	127	ALA	0	0.010	0.007	60.045	0.049	0.049	0.000	0.000	0.000	0.000
53	A	128	LEU	0	-0.010	-0.012	63.336	0.056	0.056	0.000	0.000	0.000	0.000
54	A	129	GLN	0	-0.043	-0.026	58.595	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	130	VAL	0	0.013	0.013	61.373	0.025	0.025	0.000	0.000	0.000	0.000
56	A	131	LYS	1	0.850	0.915	63.834	4.575	4.575	0.000	0.000	0.000	0.000
57	A	132	LEU	0	0.000	-0.005	65.798	0.075	0.075	0.000	0.000	0.000	0.000
58	A	133	GLU	-1	-0.875	-0.950	63.562	-4.819	-4.819	0.000	0.000	0.000	0.000
59	A	134	GLU	-1	-0.824	-0.886	66.658	-4.500	-4.500	0.000	0.000	0.000	0.000
60	A	135	GLN	0	0.004	0.008	68.972	0.048	0.048	0.000	0.000	0.000	0.000
61	A	136	ARG	1	0.873	0.949	65.668	4.842	4.842	0.000	0.000	0.000	0.000
62	A	137	GLY	0	0.000	-0.007	70.289	0.036	0.036	0.000	0.000	0.000	0.000
63	A	138	THR	0	0.009	-0.017	71.310	0.063	0.063	0.000	0.000	0.000	0.000
64	A	139	PHE	0	-0.032	-0.022	74.526	0.059	0.059	0.000	0.000	0.000	0.000
65	A	140	ARG	1	0.889	0.939	69.014	4.573	4.573	0.000	0.000	0.000	0.000
66	A	141	ASP	-1	-0.868	-0.913	73.734	-4.325	-4.325	0.000	0.000	0.000	0.000
67	A	142	LEU	0	0.000	-0.017	76.598	0.055	0.055	0.000	0.000	0.000	0.000
68	A	143	LEU	0	-0.033	-0.009	77.702	0.057	0.057	0.000	0.000	0.000	0.000
69	A	144	LYS	1	0.835	0.931	75.834	4.240	4.240	0.000	0.000	0.000	0.000
70	A	145	ASN	0	-0.043	-0.017	80.536	0.025	0.025	0.000	0.000	0.000	0.000
71	A	146	ASP	-1	-0.802	-0.896	84.153	-3.637	-3.637	0.000	0.000	0.000	0.000
72	A	147	PRO	0	0.002	-0.015	86.439	0.043	0.043	0.000	0.000	0.000	0.000
73	A	148	ASP	-1	-0.908	-0.944	89.516	-3.413	-3.413	0.000	0.000	0.000	0.000
74	A	149	VAL	0	-0.002	-0.005	88.969	0.050	0.050	0.000	0.000	0.000	0.000
75	A	150	ALA	0	-0.035	-0.017	90.163	0.038	0.038	0.000	0.000	0.000	0.000
76	A	151	GLN	0	-0.017	-0.021	92.076	0.006	0.006	0.000	0.000	0.000	0.000
77	A	152	LYS	1	0.979	0.996	94.866	3.398	3.398	0.000	0.000	0.000	0.000
78	A	153	LEU	0	-0.011	-0.022	92.432	0.042	0.042	0.000	0.000	0.000	0.000
79	A	154	ARG	1	0.910	0.959	91.653	3.484	3.484	0.000	0.000	0.000	0.000
80	A	155	ASN	0	0.069	0.050	97.800	0.034	0.034	0.000	0.000	0.000	0.000
81	A	156	TYR	0	-0.006	-0.013	99.476	0.030	0.030	0.000	0.000	0.000	0.000
82	A	157	THR	0	-0.060	-0.015	98.300	0.032	0.032	0.000	0.000	0.000	0.000
83	A	158	ASP	-1	-0.847	-0.926	101.351	-3.129	-3.129	0.000	0.000	0.000	0.000
84	A	159	ILE	0	-0.029	-0.013	103.909	0.035	0.035	0.000	0.000	0.000	0.000
85	A	160	ALA	0	0.004	0.000	103.755	0.031	0.031	0.000	0.000	0.000	0.000
86	A	161	LYS	1	0.938	0.965	102.462	3.159	3.159	0.000	0.000	0.000	0.000
87	A	162	GLN	0	-0.018	0.005	106.365	0.022	0.022	0.000	0.000	0.000	0.000
88	A	163	GLU	-1	-0.902	-0.960	108.896	-2.870	-2.870	0.000	0.000	0.000	0.000
89	A	164	ALA	0	-0.064	-0.032	107.681	0.027	0.027	0.000	0.000	0.000	0.000
90	A	165	ASN	0	0.018	0.008	108.627	0.025	0.025	0.000	0.000	0.000	0.000
91	A	166	LEU	0	0.023	0.033	111.696	0.031	0.031	0.000	0.000	0.000	0.000
92	A	167	TRP	0	0.003	-0.020	112.332	0.044	0.044	0.000	0.000	0.000	0.000
93	A	168	THR	0	0.006	0.009	111.737	0.012	0.012	0.000	0.000	0.000	0.000
94	A	169	ASP	-1	-0.906	-0.944	114.380	-2.706	-2.706	0.000	0.000	0.000	0.000
95	A	170	ASN	0	-0.044	-0.033	117.451	0.040	0.040	0.000	0.000	0.000	0.000
96	A	171	ILE	0	-0.006	0.003	114.511	0.030	0.030	0.000	0.000	0.000	0.000
97	A	172	PHE	0	0.007	-0.009	115.109	0.028	0.028	0.000	0.000	0.000	0.000
98	A	173	CYS	0	-0.040	-0.010	119.805	0.039	0.039	0.000	0.000	0.000	0.000
99	A	174	LEU	0	0.014	-0.008	120.533	0.033	0.033	0.000	0.000	0.000	0.000
100	A	175	GLN	0	0.029	0.020	119.375	0.034	0.034	0.000	0.000	0.000	0.000
101	A	176	LYS	1	0.960	0.986	123.063	2.568	2.568	0.000	0.000	0.000	0.000
102	A	177	TYR	0	0.021	0.010	125.955	0.028	0.028	0.000	0.000	0.000	0.000
103	A	178	MET	0	0.026	-0.001	122.044	0.024	0.024	0.000	0.000	0.000	0.000
104	A	179	LEU	0	-0.022	0.014	123.754	0.011	0.011	0.000	0.000	0.000	0.000
105	A	180	THR	0	-0.035	-0.025	127.864	0.026	0.026	0.000	0.000	0.000	0.000
106	A	181	LYS	1	0.835	0.919	130.796	2.481	2.481	0.000	0.000	0.000	0.000
107	A	182	LEU	0	-0.005	-0.004	129.205	0.019	0.019	0.000	0.000	0.000	0.000
108	A	183	GLN	0	-0.062	-0.018	131.425	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	184	MET	0	-0.003	0.006	125.626	0.004	0.004	0.000	0.000	0.000	0.000
110	A	185	ASP	-1	-0.818	-0.907	125.207	-2.597	-2.597	0.000	0.000	0.000	0.000
111	A	186	LYS	1	0.960	0.980	121.387	2.646	2.646	0.000	0.000	0.000	0.000
112	A	187	LYS	1	0.938	0.970	116.649	2.740	2.740	0.000	0.000	0.000	0.000
113	A	188	THR	0	0.014	-0.018	120.344	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	189	VAL	0	0.008	0.009	121.042	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	190	SER	0	-0.002	0.002	116.885	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	191	THR	0	-0.073	-0.048	115.897	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	192	ALA	0	-0.001	0.013	116.124	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	193	LEU	0	-0.047	-0.024	117.334	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	194	GLY	0	0.024	0.021	113.343	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	195	ILE	0	-0.075	-0.026	112.373	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	196	THR	0	-0.009	-0.009	109.161	0.011	0.011	0.000	0.000	0.000	0.000
122	A	197	GLY	0	-0.026	-0.013	110.080	0.023	0.023	0.000	0.000	0.000	0.000
123	A	198	GLU	-1	-0.916	-0.972	106.332	-3.019	-3.019	0.000	0.000	0.000	0.000
124	A	199	PHE	0	-0.084	-0.028	108.153	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	200	ASP	-1	-0.855	-0.932	108.389	-2.928	-2.928	0.000	0.000	0.000	0.000
126	A	201	TYR	0	-0.039	-0.024	109.471	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	202	LEU	0	-0.074	-0.041	104.465	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	203	GLU	-1	-0.930	-0.963	103.069	-3.054	-3.054	0.000	0.000	0.000	0.000

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