FMO DATABASE

FMODB ID: Q1RLY

Calculation Name: 5C9B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C9B

Chain ID: A

ChEMBL ID:

UniProt ID: Q92FY8

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:

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	131
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1079276.233252
FMO2-HF: Nuclear repulsion	1028582.380238
FMO2-HF: Total energy	-50693.853013
FMO2-MP2: Total energy	-50843.295033

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:104:MET)

Summations of interaction energy for fragment #1(A:104:MET)

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.
-5.886	-2.919	2.066	-1.492	-3.543	0.005

Interaction energy analysis for fragmet #1(A:104:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.015

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	106	LYS	1	0.953	0.977	2.540	-5.638	-2.847	2.064	-1.445	-3.411	0.005
4	A	107	TRP	0	0.028	0.008	4.205	-0.540	-0.364	0.002	-0.047	-0.132	0.000
5	A	108	SER	0	-0.032	-0.025	7.926	0.434	0.434	0.000	0.000	0.000	0.000
6	A	109	THR	0	-0.038	-0.012	10.643	-0.115	-0.115	0.000	0.000	0.000	0.000
7	A	110	GLU	-1	-0.925	-0.933	14.442	0.207	0.207	0.000	0.000	0.000	0.000
8	A	111	VAL	0	0.003	-0.023	17.442	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	112	GLY	0	0.046	0.013	19.508	0.006	0.006	0.000	0.000	0.000	0.000
10	A	113	GLU	-1	-0.945	-0.990	23.088	0.089	0.089	0.000	0.000	0.000	0.000
11	A	114	ILE	0	-0.028	-0.003	26.319	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	115	ILE	0	0.011	0.005	29.838	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	116	ILE	0	-0.022	-0.015	32.699	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	117	ALA	0	0.023	0.016	36.118	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	118	ARG	1	0.792	0.874	39.392	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	119	ASN	0	0.014	0.022	42.398	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	120	ARG	1	0.977	0.968	45.165	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	121	ASP	-1	-0.790	-0.872	47.896	0.026	0.026	0.000	0.000	0.000	0.000
19	A	122	GLY	0	0.022	0.007	47.492	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	123	HIS	1	0.899	0.955	45.100	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	124	PHE	0	0.036	0.018	39.605	0.000	0.000	0.000	0.000	0.000	0.000
22	A	125	TYR	0	-0.046	-0.044	41.026	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	126	ILE	0	0.014	0.012	35.151	0.003	0.003	0.000	0.000	0.000	0.000
24	A	127	ASN	0	-0.055	-0.027	37.283	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	128	ALA	0	0.027	0.007	35.108	0.004	0.004	0.000	0.000	0.000	0.000
26	A	129	PHE	0	0.003	0.008	33.799	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	130	VAL	0	0.025	0.006	34.560	0.002	0.002	0.000	0.000	0.000	0.000
28	A	131	ASN	0	0.046	0.018	35.494	0.000	0.000	0.000	0.000	0.000	0.000
29	A	132	ASN	0	-0.018	-0.014	34.137	0.001	0.001	0.000	0.000	0.000	0.000
30	A	133	VAL	0	0.041	0.030	36.393	0.000	0.000	0.000	0.000	0.000	0.000
31	A	134	LYS	1	0.841	0.950	36.348	-0.043	-0.043	0.000	0.000	0.000	0.000
32	A	135	ILE	0	0.029	0.007	39.339	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	136	LYS	1	0.945	0.973	39.784	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	137	PHE	0	0.031	0.013	38.289	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	138	MET	0	0.001	0.000	41.574	0.001	0.001	0.000	0.000	0.000	0.000
36	A	139	VAL	0	-0.036	-0.028	38.441	0.000	0.000	0.000	0.000	0.000	0.000
37	A	140	ASP	-1	-0.840	-0.933	41.223	0.024	0.024	0.000	0.000	0.000	0.000
38	A	141	THR	0	-0.005	-0.026	39.556	0.001	0.001	0.000	0.000	0.000	0.000
39	A	142	GLY	0	0.014	0.011	41.275	0.000	0.000	0.000	0.000	0.000	0.000
40	A	143	ALA	0	0.013	0.039	42.857	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	144	SER	0	0.009	0.003	40.458	0.001	0.001	0.000	0.000	0.000	0.000
42	A	145	ASP	-1	-0.828	-0.920	39.495	0.023	0.023	0.000	0.000	0.000	0.000
43	A	146	ILE	0	-0.030	-0.013	37.293	0.000	0.000	0.000	0.000	0.000	0.000
44	A	147	ALA	0	0.016	0.027	41.190	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	148	LEU	0	0.019	-0.002	41.895	0.001	0.001	0.000	0.000	0.000	0.000
46	A	149	THR	0	0.083	0.052	45.525	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	150	LYS	1	0.992	0.979	48.153	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	151	GLU	-1	-0.855	-0.930	49.574	0.021	0.021	0.000	0.000	0.000	0.000
49	A	152	ASP	-1	-0.804	-0.877	44.706	0.026	0.026	0.000	0.000	0.000	0.000
50	A	153	ALA	0	-0.012	-0.022	45.505	0.000	0.000	0.000	0.000	0.000	0.000
51	A	154	GLN	0	-0.016	-0.026	46.613	0.000	0.000	0.000	0.000	0.000	0.000
52	A	155	LYS	1	0.897	0.967	45.073	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	156	LEU	0	-0.086	-0.040	40.831	0.001	0.001	0.000	0.000	0.000	0.000
54	A	157	GLY	0	-0.011	0.009	43.580	0.000	0.000	0.000	0.000	0.000	0.000
55	A	158	PHE	0	-0.050	-0.020	41.600	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	159	ASP	-1	-0.837	-0.930	47.140	0.012	0.012	0.000	0.000	0.000	0.000
57	A	160	LEU	0	0.028	0.003	50.236	0.000	0.000	0.000	0.000	0.000	0.000
58	A	161	THR	0	-0.038	0.025	52.360	0.000	0.000	0.000	0.000	0.000	0.000
59	A	162	LYS	1	0.941	0.966	52.018	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	163	LEU	0	-0.033	0.012	47.587	0.000	0.000	0.000	0.000	0.000	0.000
61	A	164	LYS	1	0.943	0.962	49.954	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	165	TYR	0	0.002	-0.036	50.315	0.001	0.001	0.000	0.000	0.000	0.000
63	A	166	THR	0	-0.026	-0.029	48.893	0.000	0.000	0.000	0.000	0.000	0.000
64	A	167	ARG	1	0.911	0.963	43.365	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	168	THR	0	-0.048	-0.029	50.516	0.000	0.000	0.000	0.000	0.000	0.000
66	A	169	TYR	0	0.043	0.031	47.370	0.001	0.001	0.000	0.000	0.000	0.000
67	A	170	LEU	0	0.000	0.031	53.445	0.000	0.000	0.000	0.000	0.000	0.000
68	A	171	THR	0	0.008	-0.007	53.703	0.001	0.001	0.000	0.000	0.000	0.000
69	A	172	ALA	0	0.010	0.007	55.488	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	173	ASN	0	-0.033	-0.018	57.873	0.000	0.000	0.000	0.000	0.000	0.000
71	A	174	GLY	0	0.038	0.038	59.221	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	175	GLU	-1	-0.961	-1.020	57.481	0.011	0.011	0.000	0.000	0.000	0.000
73	A	176	ASN	0	0.026	0.033	53.199	0.000	0.000	0.000	0.000	0.000	0.000
74	A	177	LYS	1	0.917	0.932	54.108	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	178	ALA	0	0.010	0.019	49.711	0.000	0.000	0.000	0.000	0.000	0.000
76	A	179	ALA	0	0.013	-0.004	49.110	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	180	PRO	0	-0.073	-0.021	44.515	0.001	0.001	0.000	0.000	0.000	0.000
78	A	181	ILE	0	0.013	0.022	42.254	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	182	THR	0	-0.038	-0.023	36.859	0.000	0.000	0.000	0.000	0.000	0.000
80	A	183	LEU	0	0.005	0.006	36.775	0.000	0.000	0.000	0.000	0.000	0.000
81	A	184	ASN	0	-0.002	-0.011	34.238	0.000	0.000	0.000	0.000	0.000	0.000
82	A	185	SER	0	-0.034	-0.022	31.221	0.000	0.000	0.000	0.000	0.000	0.000
83	A	186	VAL	0	0.061	0.034	31.882	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	187	VAL	0	0.006	0.011	29.069	0.003	0.003	0.000	0.000	0.000	0.000
85	A	188	ILE	0	0.022	0.007	30.187	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	189	GLY	0	0.023	0.018	27.610	0.002	0.002	0.000	0.000	0.000	0.000
87	A	190	LYS	1	0.935	0.976	23.116	-0.071	-0.071	0.000	0.000	0.000	0.000
88	A	191	GLU	-1	-0.900	-0.961	25.798	0.045	0.045	0.000	0.000	0.000	0.000
89	A	192	PHE	0	-0.074	-0.033	26.615	0.000	0.000	0.000	0.000	0.000	0.000
90	A	193	LYS	1	0.958	0.963	27.274	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	194	ASN	0	-0.064	-0.031	30.363	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	195	ILE	0	-0.023	0.000	31.657	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	196	LYS	1	0.968	0.983	35.081	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	197	GLY	0	0.067	0.023	38.358	0.002	0.002	0.000	0.000	0.000	0.000
95	A	198	HIS	0	-0.089	-0.056	41.527	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	199	VAL	0	0.000	0.013	45.230	0.001	0.001	0.000	0.000	0.000	0.000
97	A	200	GLY	0	0.021	0.005	47.894	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	201	LEU	0	0.010	-0.007	49.921	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	202	GLY	0	-0.051	-0.037	52.886	0.001	0.001	0.000	0.000	0.000	0.000
100	A	203	ASP	-1	-0.899	-0.947	55.476	0.015	0.015	0.000	0.000	0.000	0.000
101	A	204	LEU	0	-0.097	-0.026	47.642	0.000	0.000	0.000	0.000	0.000	0.000
102	A	205	ASP	-1	-0.854	-0.927	51.180	0.020	0.020	0.000	0.000	0.000	0.000
103	A	206	ILE	0	-0.070	-0.047	45.654	0.001	0.001	0.000	0.000	0.000	0.000
104	A	207	SER	0	-0.032	-0.042	43.683	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	208	LEU	0	-0.033	-0.011	43.484	0.001	0.001	0.000	0.000	0.000	0.000
106	A	209	LEU	0	-0.015	-0.010	35.917	0.000	0.000	0.000	0.000	0.000	0.000
107	A	210	GLY	0	0.064	0.032	39.366	0.000	0.000	0.000	0.000	0.000	0.000
108	A	211	MET	0	0.001	-0.006	36.930	0.003	0.003	0.000	0.000	0.000	0.000
109	A	212	SER	0	-0.015	-0.006	35.370	0.001	0.001	0.000	0.000	0.000	0.000
110	A	213	LEU	0	-0.064	-0.037	32.011	0.001	0.001	0.000	0.000	0.000	0.000
111	A	214	LEU	0	0.030	0.000	32.251	0.004	0.004	0.000	0.000	0.000	0.000
112	A	215	GLU	-1	-0.945	-0.957	31.700	0.035	0.035	0.000	0.000	0.000	0.000
113	A	216	ARG	1	0.861	0.933	28.619	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	217	PHE	0	-0.090	-0.030	27.242	0.006	0.006	0.000	0.000	0.000	0.000
115	A	218	LYS	1	0.962	0.983	19.730	-0.146	-0.146	0.000	0.000	0.000	0.000
116	A	219	GLY	0	-0.003	-0.009	25.172	0.000	0.000	0.000	0.000	0.000	0.000
117	A	220	PHE	0	0.053	0.017	27.603	0.001	0.001	0.000	0.000	0.000	0.000
118	A	221	ARG	1	0.956	0.990	28.941	-0.069	-0.069	0.000	0.000	0.000	0.000
119	A	222	ILE	0	0.029	0.017	33.899	0.002	0.002	0.000	0.000	0.000	0.000
120	A	223	ASP	-1	-0.931	-0.956	36.448	0.040	0.040	0.000	0.000	0.000	0.000
121	A	224	LYS	1	0.955	0.977	38.350	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	225	ASP	-1	-0.904	-0.938	41.133	0.037	0.037	0.000	0.000	0.000	0.000
123	A	226	LEU	0	0.040	0.033	35.129	0.001	0.001	0.000	0.000	0.000	0.000
124	A	227	LEU	0	-0.006	0.009	34.179	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	228	ILE	0	-0.044	-0.030	29.724	0.002	0.002	0.000	0.000	0.000	0.000
126	A	229	LEU	0	0.021	0.010	29.684	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	230	ASN	0	-0.032	-0.018	24.471	0.000	0.000	0.000	0.000	0.000	0.000
128	A	231	TYR	0	-0.034	-0.008	23.179	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	232	ALA	0	-0.001	-0.009	18.793	0.013	0.013	0.000	0.000	0.000	0.000
130	A	233	ALA	0	0.007	0.008	19.359	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	234	ALA	0	0.035	0.015	15.878	0.050	0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:104:MET)