FMO DATABASE

FMODB ID: R5JK8

Calculation Name: 4Y66-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y66

Chain ID: B

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	152
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-941263.516631
FMO2-HF: Nuclear repulsion	880657.157139
FMO2-HF: Total energy	-60606.359492
FMO2-MP2: Total energy	-60779.209038

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(B:79:ALA)

Summations of interaction energy for fragment #1(B:79:ALA)

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.
-3.454	-2.039	2.891	-1.334	-2.973	0.003

Interaction energy analysis for fragmet #1(B:79:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.017

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	B	81	LEU	0	0.014	0.005	2.001	-3.343	-2.141	2.892	-1.302	-2.792	0.003
4	B	82	MET	0	-0.004	0.004	4.495	0.050	0.263	-0.001	-0.032	-0.181	0.000
5	B	83	GLU	-1	-0.849	-0.900	7.442	-0.529	-0.529	0.000	0.000	0.000	0.000
6	B	84	VAL	0	0.030	0.006	6.363	0.072	0.072	0.000	0.000	0.000	0.000
7	B	85	ASN	0	-0.089	-0.075	6.683	0.099	0.099	0.000	0.000	0.000	0.000
8	B	86	ALA	0	0.043	0.042	9.747	0.096	0.096	0.000	0.000	0.000	0.000
9	B	87	GLN	0	0.082	0.053	11.955	-0.009	-0.009	0.000	0.000	0.000	0.000
10	B	88	ILE	0	-0.048	-0.020	12.358	0.037	0.037	0.000	0.000	0.000	0.000
11	B	89	ASN	0	-0.004	-0.028	14.442	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	90	ASP	-1	-0.818	-0.897	16.264	-0.059	-0.059	0.000	0.000	0.000	0.000
13	B	91	LEU	0	-0.023	-0.025	16.401	0.012	0.012	0.000	0.000	0.000	0.000
14	B	92	LYS	1	0.827	0.923	16.035	0.090	0.090	0.000	0.000	0.000	0.000
15	B	93	ALA	0	0.020	0.016	20.117	0.011	0.011	0.000	0.000	0.000	0.000
16	B	94	GLN	0	-0.020	-0.013	22.040	0.010	0.010	0.000	0.000	0.000	0.000
17	B	95	VAL	0	0.041	0.002	22.868	0.005	0.005	0.000	0.000	0.000	0.000
18	B	96	GLU	-1	-0.850	-0.888	24.469	-0.037	-0.037	0.000	0.000	0.000	0.000
19	B	97	LYS	1	0.925	0.984	26.450	0.047	0.047	0.000	0.000	0.000	0.000
20	B	98	LEU	0	0.003	-0.008	27.292	0.003	0.003	0.000	0.000	0.000	0.000
21	B	99	THR	0	-0.016	-0.004	27.578	0.004	0.004	0.000	0.000	0.000	0.000
22	B	100	GLN	0	-0.040	-0.046	29.615	0.006	0.006	0.000	0.000	0.000	0.000
23	B	101	GLN	0	-0.009	-0.010	32.124	0.001	0.001	0.000	0.000	0.000	0.000
24	B	102	GLY	0	-0.016	0.013	33.165	0.001	0.001	0.000	0.000	0.000	0.000
25	B	103	GLU	-1	-0.887	-0.959	34.663	-0.030	-0.030	0.000	0.000	0.000	0.000
26	B	104	THR	0	-0.071	-0.054	36.703	0.002	0.002	0.000	0.000	0.000	0.000
27	B	105	LEU	0	0.017	0.005	36.875	0.001	0.001	0.000	0.000	0.000	0.000
28	B	106	ARG	1	0.901	0.963	37.554	0.039	0.039	0.000	0.000	0.000	0.000
29	B	107	ILE	0	-0.005	0.009	40.466	0.002	0.002	0.000	0.000	0.000	0.000
30	B	108	THR	0	-0.052	-0.031	42.989	0.001	0.001	0.000	0.000	0.000	0.000
31	B	109	GLN	0	0.001	-0.012	42.889	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	110	ARG	1	0.973	0.993	43.824	0.023	0.023	0.000	0.000	0.000	0.000
33	B	111	ASN	0	-0.048	-0.044	46.779	0.000	0.000	0.000	0.000	0.000	0.000
34	B	112	LEU	0	-0.039	-0.011	48.066	0.001	0.001	0.000	0.000	0.000	0.000
35	B	113	GLU	-1	-0.886	-0.933	46.724	-0.029	-0.029	0.000	0.000	0.000	0.000
36	B	114	ALA	0	-0.068	-0.025	50.707	0.000	0.000	0.000	0.000	0.000	0.000
37	B	115	ALA	0	-0.022	-0.005	52.927	0.001	0.001	0.000	0.000	0.000	0.000
38	B	116	PRO	0	0.010	0.024	55.267	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	117	ILE	0	-0.012	-0.001	56.473	0.000	0.000	0.000	0.000	0.000	0.000
40	B	118	THR	0	0.028	-0.016	58.393	0.000	0.000	0.000	0.000	0.000	0.000
41	B	119	GLU	-1	-0.913	-0.962	60.822	-0.014	-0.014	0.000	0.000	0.000	0.000
42	B	120	VAL	0	0.008	-0.005	61.594	0.000	0.000	0.000	0.000	0.000	0.000
43	B	121	LEU	0	0.035	0.033	60.812	0.001	0.001	0.000	0.000	0.000	0.000
44	B	122	LYS	1	0.902	0.948	63.671	0.012	0.012	0.000	0.000	0.000	0.000
45	B	123	GLN	0	-0.006	-0.005	66.420	0.000	0.000	0.000	0.000	0.000	0.000
46	B	124	GLU	-1	-0.871	-0.953	63.941	-0.013	-0.013	0.000	0.000	0.000	0.000
47	B	125	VAL	0	-0.016	0.004	66.889	0.001	0.001	0.000	0.000	0.000	0.000
48	B	126	ASP	-1	-0.890	-0.957	69.424	-0.010	-0.010	0.000	0.000	0.000	0.000
49	B	127	GLU	-1	-0.923	-0.947	71.105	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	128	LEU	0	-0.002	-0.005	68.644	0.000	0.000	0.000	0.000	0.000	0.000
51	B	129	ARG	1	0.825	0.909	72.361	0.009	0.009	0.000	0.000	0.000	0.000
52	B	130	GLN	0	0.039	0.018	75.135	0.001	0.001	0.000	0.000	0.000	0.000
53	B	131	GLN	0	0.013	0.018	73.289	0.000	0.000	0.000	0.000	0.000	0.000
54	B	132	VAL	0	-0.065	-0.037	74.913	0.000	0.000	0.000	0.000	0.000	0.000
55	B	133	SER	0	0.033	0.023	77.767	0.000	0.000	0.000	0.000	0.000	0.000
56	B	134	ALA	0	0.017	0.008	80.249	0.000	0.000	0.000	0.000	0.000	0.000
57	B	135	ASN	0	-0.072	-0.050	78.351	0.000	0.000	0.000	0.000	0.000	0.000
58	B	136	ASP	-1	-0.875	-0.922	81.186	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	137	GLU	-1	-0.898	-0.954	83.814	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	138	LYS	1	0.902	0.946	81.879	0.007	0.007	0.000	0.000	0.000	0.000
61	B	139	LEU	0	-0.017	-0.017	83.999	0.000	0.000	0.000	0.000	0.000	0.000
62	B	140	ARG	1	0.894	0.955	87.294	0.006	0.006	0.000	0.000	0.000	0.000
63	B	141	LEU	0	0.007	0.006	89.769	0.000	0.000	0.000	0.000	0.000	0.000
64	B	142	VAL	0	-0.002	-0.003	89.436	0.000	0.000	0.000	0.000	0.000	0.000
65	B	143	ARG	1	0.925	0.957	86.896	0.004	0.004	0.000	0.000	0.000	0.000
66	B	144	GLU	-1	-0.912	-0.948	92.792	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	145	SER	0	-0.033	-0.022	95.100	0.000	0.000	0.000	0.000	0.000	0.000
68	B	146	ASN	0	-0.078	-0.040	96.465	0.000	0.000	0.000	0.000	0.000	0.000
69	B	147	ALA	0	-0.011	0.007	94.102	0.000	0.000	0.000	0.000	0.000	0.000
70	B	148	ILE	0	-0.041	-0.013	89.391	0.000	0.000	0.000	0.000	0.000	0.000
71	B	149	VAL	0	0.015	0.002	93.375	0.000	0.000	0.000	0.000	0.000	0.000
72	B	150	SER	0	-0.018	0.004	91.159	0.000	0.000	0.000	0.000	0.000	0.000
73	B	151	ASP	-1	-0.808	-0.922	88.345	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	152	ALA	0	-0.012	-0.011	91.715	0.000	0.000	0.000	0.000	0.000	0.000
75	B	153	ASP	-1	-0.883	-0.943	93.633	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	154	MET	0	-0.028	-0.012	94.549	0.000	0.000	0.000	0.000	0.000	0.000
77	B	155	LEU	0	0.016	0.016	93.231	0.000	0.000	0.000	0.000	0.000	0.000
78	B	156	THR	0	-0.023	-0.027	96.998	0.000	0.000	0.000	0.000	0.000	0.000
79	B	157	LEU	0	-0.014	-0.011	99.599	0.000	0.000	0.000	0.000	0.000	0.000
80	B	158	GLN	0	0.010	0.011	97.755	0.000	0.000	0.000	0.000	0.000	0.000
81	B	159	LYS	1	0.935	0.960	100.880	0.001	0.001	0.000	0.000	0.000	0.000
82	B	160	ASN	0	0.002	-0.003	102.610	0.000	0.000	0.000	0.000	0.000	0.000
83	B	161	TYR	0	-0.031	-0.003	104.956	0.000	0.000	0.000	0.000	0.000	0.000
84	B	162	LYS	1	0.914	0.973	104.946	0.001	0.001	0.000	0.000	0.000	0.000
85	B	163	ASP	-1	-0.869	-0.952	106.421	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	164	ALA	0	-0.003	0.011	108.617	0.000	0.000	0.000	0.000	0.000	0.000
87	B	165	MET	0	0.002	-0.009	109.632	0.000	0.000	0.000	0.000	0.000	0.000
88	B	166	THR	0	-0.027	-0.016	109.759	0.000	0.000	0.000	0.000	0.000	0.000
89	B	167	ALA	0	-0.010	-0.006	112.157	0.000	0.000	0.000	0.000	0.000	0.000
90	B	168	TRP	0	0.002	-0.001	114.468	0.000	0.000	0.000	0.000	0.000	0.000
91	B	169	ALA	0	0.005	-0.012	114.975	0.000	0.000	0.000	0.000	0.000	0.000
92	B	170	THR	0	-0.026	-0.003	114.993	0.000	0.000	0.000	0.000	0.000	0.000
93	B	171	ARG	1	0.955	0.965	115.939	0.001	0.001	0.000	0.000	0.000	0.000
94	B	172	ARG	1	1.013	1.013	120.096	0.001	0.001	0.000	0.000	0.000	0.000
95	B	173	ALA	0	-0.004	0.010	120.319	0.000	0.000	0.000	0.000	0.000	0.000
96	B	174	LYS	1	0.806	0.887	120.773	0.000	0.000	0.000	0.000	0.000	0.000
97	B	175	CYS	0	0.007	0.023	123.165	0.000	0.000	0.000	0.000	0.000	0.000
98	B	176	ARG	1	0.822	0.867	125.453	0.001	0.001	0.000	0.000	0.000	0.000
99	B	177	GLU	-1	-0.763	-0.868	124.920	0.000	0.000	0.000	0.000	0.000	0.000
100	B	178	VAL	0	0.004	0.002	127.468	0.000	0.000	0.000	0.000	0.000	0.000
101	B	179	ILE	0	-0.016	-0.013	129.535	0.000	0.000	0.000	0.000	0.000	0.000
102	B	180	ASP	-1	-0.815	-0.890	129.210	0.000	0.000	0.000	0.000	0.000	0.000
103	B	181	THR	0	-0.023	0.004	131.394	0.000	0.000	0.000	0.000	0.000	0.000
104	B	182	LEU	0	0.000	-0.017	133.400	0.000	0.000	0.000	0.000	0.000	0.000
105	B	183	SER	0	-0.051	-0.019	134.578	0.000	0.000	0.000	0.000	0.000	0.000
106	B	184	GLU	-1	-0.933	-0.967	135.632	0.000	0.000	0.000	0.000	0.000	0.000
107	B	185	GLY	0	-0.035	0.003	138.288	0.000	0.000	0.000	0.000	0.000	0.000
108	B	186	MET	0	-0.060	-0.031	139.166	0.000	0.000	0.000	0.000	0.000	0.000
109	B	187	GLY	0	-0.017	0.009	141.511	0.000	0.000	0.000	0.000	0.000	0.000
110	B	188	VAL	0	-0.035	-0.025	139.782	0.000	0.000	0.000	0.000	0.000	0.000
111	B	189	LYS	1	0.942	0.971	137.841	0.001	0.001	0.000	0.000	0.000	0.000
112	B	190	PRO	0	0.102	0.036	133.158	0.000	0.000	0.000	0.000	0.000	0.000
113	B	191	SER	0	-0.050	-0.026	134.537	0.000	0.000	0.000	0.000	0.000	0.000
114	B	192	ALA	0	0.072	0.018	135.529	0.000	0.000	0.000	0.000	0.000	0.000
115	B	193	PHE	0	0.021	0.021	133.907	0.000	0.000	0.000	0.000	0.000	0.000
116	B	194	MET	0	-0.017	-0.024	130.500	0.000	0.000	0.000	0.000	0.000	0.000
117	B	195	ASP	-1	-0.932	-0.950	134.582	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	196	GLN	0	-0.060	-0.030	137.119	0.000	0.000	0.000	0.000	0.000	0.000
119	B	197	LEU	0	-0.059	-0.036	134.557	0.000	0.000	0.000	0.000	0.000	0.000
120	B	198	GLY	0	0.002	0.028	134.759	0.000	0.000	0.000	0.000	0.000	0.000
121	B	199	LEU	0	-0.092	-0.053	130.116	0.000	0.000	0.000	0.000	0.000	0.000
122	B	200	GLU	-1	-0.918	-0.950	126.732	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	201	GLU	-1	-0.946	-0.967	128.006	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	202	GLY	0	-0.052	-0.026	124.550	0.000	0.000	0.000	0.000	0.000	0.000
125	B	203	LEU	0	-0.005	-0.002	118.715	0.000	0.000	0.000	0.000	0.000	0.000
126	B	204	PRO	0	0.014	-0.003	121.260	0.000	0.000	0.000	0.000	0.000	0.000
127	B	205	MET	0	0.017	-0.012	119.496	0.000	0.000	0.000	0.000	0.000	0.000
128	B	206	THR	0	0.000	0.000	118.327	0.000	0.000	0.000	0.000	0.000	0.000
129	B	207	THR	0	0.112	0.058	117.074	0.000	0.000	0.000	0.000	0.000	0.000
130	B	208	TYR	0	0.057	0.035	113.079	0.000	0.000	0.000	0.000	0.000	0.000
131	B	209	THR	0	-0.053	-0.042	113.606	0.000	0.000	0.000	0.000	0.000	0.000
132	B	210	GLU	-1	-0.922	-0.955	112.604	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	211	MET	0	0.045	0.029	111.252	0.000	0.000	0.000	0.000	0.000	0.000
134	B	212	LYS	1	0.901	0.955	108.708	0.001	0.001	0.000	0.000	0.000	0.000
135	B	213	LYS	1	0.845	0.922	107.860	0.002	0.002	0.000	0.000	0.000	0.000
136	B	214	ALA	0	-0.056	-0.024	107.105	0.000	0.000	0.000	0.000	0.000	0.000
137	B	215	LEU	0	0.051	0.027	102.697	0.000	0.000	0.000	0.000	0.000	0.000
138	B	216	PRO	0	0.042	0.026	102.977	0.000	0.000	0.000	0.000	0.000	0.000
139	B	217	PRO	0	-0.069	-0.030	103.684	0.000	0.000	0.000	0.000	0.000	0.000
140	B	218	VAL	0	0.043	0.020	98.946	0.000	0.000	0.000	0.000	0.000	0.000
141	B	219	ASN	0	-0.038	-0.032	100.863	0.000	0.000	0.000	0.000	0.000	0.000
142	B	220	VAL	0	0.071	0.051	97.264	0.000	0.000	0.000	0.000	0.000	0.000
143	B	221	SER	0	-0.003	0.022	95.775	0.000	0.000	0.000	0.000	0.000	0.000
144	B	222	LYS	1	1.000	0.969	96.751	0.001	0.001	0.000	0.000	0.000	0.000
145	B	223	ALA	0	-0.019	-0.022	93.461	0.000	0.000	0.000	0.000	0.000	0.000
146	B	224	ASP	-1	-0.899	-0.948	92.233	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	225	ILE	0	0.062	0.033	92.059	0.000	0.000	0.000	0.000	0.000	0.000
148	B	226	LYS	1	0.903	0.945	91.290	0.001	0.001	0.000	0.000	0.000	0.000
149	B	227	ALA	0	-0.033	-0.013	88.216	0.000	0.000	0.000	0.000	0.000	0.000
150	B	228	ALA	0	0.060	0.035	87.888	0.000	0.000	0.000	0.000	0.000	0.000
151	B	229	LEU	0	-0.035	0.002	88.823	0.000	0.000	0.000	0.000	0.000	0.000
152	B	230	LYS	1	0.881	0.945	84.286	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:79:ALA)