FMO DATABASE

FMODB ID: 3Q34L

Calculation Name: 5C9B-A-Xray319

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	132
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1079971.734462
FMO2-HF: Nuclear repulsion	1029258.74956
FMO2-HF: Total energy	-50712.984902
FMO2-MP2: Total energy	-50862.542051

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.
-5.693	-2.64	1.684	-1.394	-3.342	0.004

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 : -0.003 / q_NPA : -0.016

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	0.952	0.976	2.496	-5.605	-2.715	1.681	-1.351	-3.219	0.004
4	A	107	TRP	0	0.029	0.008	4.155	-0.377	-0.214	0.003	-0.043	-0.123	0.000
5	A	108	SER	0	-0.031	-0.025	7.872	0.416	0.416	0.000	0.000	0.000	0.000
6	A	109	THR	0	-0.040	-0.012	10.731	-0.113	-0.113	0.000	0.000	0.000	0.000
7	A	110	GLU	-1	-0.921	-0.931	14.526	0.207	0.207	0.000	0.000	0.000	0.000
8	A	111	VAL	0	0.004	-0.023	17.604	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	112	GLY	0	0.043	0.012	19.717	0.006	0.006	0.000	0.000	0.000	0.000
10	A	113	GLU	-1	-0.942	-0.989	23.294	0.096	0.096	0.000	0.000	0.000	0.000
11	A	114	ILE	0	-0.029	-0.004	26.545	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	115	ILE	0	0.013	0.006	30.052	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	116	ILE	0	-0.024	-0.017	32.929	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	117	ALA	0	0.022	0.016	36.339	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	118	ARG	1	0.796	0.874	39.622	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	119	ASN	0	0.009	0.020	42.632	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	120	ARG	1	0.977	0.969	45.385	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	121	ASP	-1	-0.792	-0.872	48.114	0.029	0.029	0.000	0.000	0.000	0.000
19	A	122	GLY	0	0.024	0.008	47.734	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	123	HIS	1	0.899	0.955	45.331	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	124	PHE	0	0.035	0.018	39.848	0.000	0.000	0.000	0.000	0.000	0.000
22	A	125	TYR	0	-0.042	-0.042	41.234	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	126	ILE	0	0.010	0.010	35.316	0.003	0.003	0.000	0.000	0.000	0.000
24	A	127	ASN	0	-0.054	-0.026	37.450	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	128	ALA	0	0.026	0.006	35.143	0.004	0.004	0.000	0.000	0.000	0.000
26	A	129	PHE	0	0.002	0.007	33.742	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	130	VAL	0	0.028	0.006	34.493	0.002	0.002	0.000	0.000	0.000	0.000
28	A	131	ASN	0	0.043	0.018	35.419	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	132	ASN	0	-0.019	-0.014	34.061	0.001	0.001	0.000	0.000	0.000	0.000
30	A	133	VAL	0	0.043	0.030	36.321	0.000	0.000	0.000	0.000	0.000	0.000
31	A	134	LYS	1	0.843	0.951	36.462	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	135	ILE	0	0.027	0.005	39.345	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	136	LYS	1	0.946	0.974	39.836	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	137	PHE	0	0.030	0.012	38.228	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	138	MET	0	0.001	-0.001	41.701	0.002	0.002	0.000	0.000	0.000	0.000
36	A	139	VAL	0	-0.035	-0.027	38.637	0.000	0.000	0.000	0.000	0.000	0.000
37	A	140	ASP	-1	-0.838	-0.932	41.304	0.026	0.026	0.000	0.000	0.000	0.000
38	A	141	THR	0	-0.017	-0.029	39.567	0.001	0.001	0.000	0.000	0.000	0.000
39	A	142	GLY	0	0.019	0.011	41.324	0.000	0.000	0.000	0.000	0.000	0.000
40	A	143	ALA	0	0.011	0.037	42.804	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	144	SER	0	0.008	0.002	40.450	0.002	0.002	0.000	0.000	0.000	0.000
42	A	145	ASP	-1	-0.827	-0.919	39.435	0.025	0.025	0.000	0.000	0.000	0.000
43	A	146	ILE	0	-0.035	-0.015	37.229	0.000	0.000	0.000	0.000	0.000	0.000
44	A	147	ALA	0	0.021	0.029	41.125	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	148	LEU	0	0.014	-0.004	41.826	0.001	0.001	0.000	0.000	0.000	0.000
46	A	149	THR	0	0.086	0.053	45.458	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	150	LYS	1	0.995	0.980	48.083	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	151	GLU	-1	-0.856	-0.930	49.512	0.022	0.022	0.000	0.000	0.000	0.000
49	A	152	ASP	-1	-0.805	-0.877	44.639	0.027	0.027	0.000	0.000	0.000	0.000
50	A	153	ALA	0	-0.015	-0.023	45.433	0.000	0.000	0.000	0.000	0.000	0.000
51	A	154	GLN	0	-0.010	-0.023	46.534	0.000	0.000	0.000	0.000	0.000	0.000
52	A	155	LYS	1	0.896	0.966	45.002	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	156	LEU	0	-0.087	-0.040	40.755	0.001	0.001	0.000	0.000	0.000	0.000
54	A	157	GLY	0	-0.009	0.010	43.497	0.000	0.000	0.000	0.000	0.000	0.000
55	A	158	PHE	0	-0.052	-0.020	41.516	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	159	ASP	-1	-0.836	-0.930	47.056	0.013	0.013	0.000	0.000	0.000	0.000
57	A	160	LEU	0	0.027	0.002	50.156	0.000	0.000	0.000	0.000	0.000	0.000
58	A	161	THR	0	-0.037	0.026	52.278	0.000	0.000	0.000	0.000	0.000	0.000
59	A	162	LYS	1	0.941	0.965	51.922	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	163	LEU	0	-0.033	0.012	47.501	0.000	0.000	0.000	0.000	0.000	0.000
61	A	164	LYS	1	0.944	0.962	49.865	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	165	TYR	0	0.004	-0.035	50.230	0.001	0.001	0.000	0.000	0.000	0.000
63	A	166	THR	0	-0.027	-0.029	48.807	0.000	0.000	0.000	0.000	0.000	0.000
64	A	167	ARG	1	0.914	0.964	43.290	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	168	THR	0	-0.051	-0.029	50.438	0.000	0.000	0.000	0.000	0.000	0.000
66	A	169	TYR	0	0.057	0.039	47.314	0.001	0.001	0.000	0.000	0.000	0.000
67	A	170	LEU	0	-0.030	-0.012	52.868	0.000	0.000	0.000	0.000	0.000	0.000
68	A	171	THR	0	-0.018	-0.019	54.702	0.001	0.001	0.000	0.000	0.000	0.000
69	A	172	ALA	0	-0.013	0.003	56.440	0.000	0.000	0.000	0.000	0.000	0.000
70	A	173	ASN	0	-0.019	-0.003	58.066	0.000	0.000	0.000	0.000	0.000	0.000
71	A	174	GLY	0	0.068	0.021	59.892	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	175	GLU	-1	-0.977	-0.983	57.379	0.013	0.013	0.000	0.000	0.000	0.000
73	A	176	ASN	0	0.066	0.050	53.149	0.000	0.000	0.000	0.000	0.000	0.000
74	A	177	LYS	1	0.916	0.931	54.029	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	178	ALA	0	0.004	0.016	49.636	0.000	0.000	0.000	0.000	0.000	0.000
76	A	179	ALA	0	0.015	-0.003	49.027	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	180	PRO	0	-0.074	-0.021	44.433	0.001	0.001	0.000	0.000	0.000	0.000
78	A	181	ILE	0	0.013	0.022	42.175	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	182	THR	0	-0.035	-0.023	36.774	0.001	0.001	0.000	0.000	0.000	0.000
80	A	183	LEU	0	0.001	0.005	36.697	0.000	0.000	0.000	0.000	0.000	0.000
81	A	184	ASN	0	-0.001	-0.011	34.150	0.001	0.001	0.000	0.000	0.000	0.000
82	A	185	SER	0	-0.033	-0.021	31.142	0.000	0.000	0.000	0.000	0.000	0.000
83	A	186	VAL	0	0.061	0.034	31.808	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	187	VAL	0	0.009	0.012	29.020	0.003	0.003	0.000	0.000	0.000	0.000
85	A	188	ILE	0	0.023	0.007	30.129	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	189	GLY	0	0.020	0.017	27.779	0.002	0.002	0.000	0.000	0.000	0.000
87	A	190	LYS	1	0.932	0.975	23.054	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	191	GLU	-1	-0.897	-0.960	25.733	0.045	0.045	0.000	0.000	0.000	0.000
89	A	192	PHE	0	-0.074	-0.032	26.543	0.000	0.000	0.000	0.000	0.000	0.000
90	A	193	LYS	1	0.958	0.963	27.188	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	194	ASN	0	-0.066	-0.032	30.281	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	195	ILE	0	-0.022	0.001	31.584	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	196	LYS	1	0.970	0.983	35.004	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	197	GLY	0	0.064	0.023	38.282	0.002	0.002	0.000	0.000	0.000	0.000
95	A	198	HIS	0	-0.085	-0.056	41.453	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	199	VAL	0	-0.003	0.012	45.155	0.001	0.001	0.000	0.000	0.000	0.000
97	A	200	GLY	0	0.018	0.004	47.820	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	201	LEU	0	0.016	-0.005	49.853	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	202	GLY	0	-0.053	-0.038	52.820	0.001	0.001	0.000	0.000	0.000	0.000
100	A	203	ASP	-1	-0.899	-0.946	55.409	0.016	0.016	0.000	0.000	0.000	0.000
101	A	204	LEU	0	-0.096	-0.025	47.583	0.000	0.000	0.000	0.000	0.000	0.000
102	A	205	ASP	-1	-0.853	-0.927	51.249	0.021	0.021	0.000	0.000	0.000	0.000
103	A	206	ILE	0	-0.071	-0.048	45.689	0.001	0.001	0.000	0.000	0.000	0.000
104	A	207	SER	0	-0.031	-0.042	43.624	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	208	LEU	0	-0.032	-0.010	43.431	0.002	0.002	0.000	0.000	0.000	0.000
106	A	209	LEU	0	-0.012	-0.010	35.866	0.000	0.000	0.000	0.000	0.000	0.000
107	A	210	GLY	0	0.062	0.032	39.310	0.000	0.000	0.000	0.000	0.000	0.000
108	A	211	MET	0	0.008	-0.003	36.732	0.003	0.003	0.000	0.000	0.000	0.000
109	A	212	SER	0	-0.016	-0.007	35.411	0.001	0.001	0.000	0.000	0.000	0.000
110	A	213	LEU	0	-0.064	-0.036	31.949	0.001	0.001	0.000	0.000	0.000	0.000
111	A	214	LEU	0	0.027	-0.001	32.195	0.004	0.004	0.000	0.000	0.000	0.000
112	A	215	GLU	-1	-0.945	-0.956	31.746	0.039	0.039	0.000	0.000	0.000	0.000
113	A	216	ARG	1	0.863	0.933	28.557	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	217	PHE	0	-0.092	-0.030	27.188	0.006	0.006	0.000	0.000	0.000	0.000
115	A	218	LYS	1	0.964	0.984	19.773	-0.150	-0.150	0.000	0.000	0.000	0.000
116	A	219	GLY	0	-0.004	-0.009	25.217	0.000	0.000	0.000	0.000	0.000	0.000
117	A	220	PHE	0	0.051	0.016	27.652	0.001	0.001	0.000	0.000	0.000	0.000
118	A	221	ARG	1	0.956	0.990	28.992	-0.075	-0.075	0.000	0.000	0.000	0.000
119	A	222	ILE	0	0.026	0.016	33.951	0.001	0.001	0.000	0.000	0.000	0.000
120	A	223	ASP	-1	-0.927	-0.956	36.505	0.046	0.046	0.000	0.000	0.000	0.000
121	A	224	LYS	1	0.955	0.976	38.404	-0.041	-0.041	0.000	0.000	0.000	0.000
122	A	225	ASP	-1	-0.904	-0.938	41.400	0.041	0.041	0.000	0.000	0.000	0.000
123	A	226	LEU	0	0.040	0.033	35.392	0.001	0.001	0.000	0.000	0.000	0.000
124	A	227	LEU	0	-0.012	0.007	34.367	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	228	ILE	0	-0.035	-0.027	29.937	0.002	0.002	0.000	0.000	0.000	0.000
126	A	229	LEU	0	0.019	0.010	29.902	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	230	ASN	0	-0.033	-0.019	24.572	0.000	0.000	0.000	0.000	0.000	0.000
128	A	231	TYR	0	-0.035	-0.007	23.312	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	232	ALA	0	0.007	-0.006	18.768	0.014	0.014	0.000	0.000	0.000	0.000
130	A	233	ALA	0	-0.011	-0.004	19.371	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	234	ALA	0	0.015	-0.003	16.050	0.021	0.021	0.000	0.000	0.000	0.000
132	A	1	NME	0	0.030	0.024	15.816	0.046	0.046	0.000	0.000	0.000	0.000

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