FMO DATABASE

FMODB ID: 53YKZ

Calculation Name: 2Q48-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q48

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LV66

Base Structure: X-ray

Registration Date: 2023-03-13

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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-845857.184305
FMO2-HF: Nuclear repulsion	802174.747074
FMO2-HF: Total energy	-43682.437231
FMO2-MP2: Total energy	-43811.580618

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:20:HIS)

Summations of interaction energy for fragment #1(A:20:HIS)

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.
-1.201	0.307	-0.021	-0.623	-0.864	0.002

Interaction energy analysis for fragmet #1(A:20:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.022

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	22	VAL	0	0.006	0.004	3.820	-1.331	0.177	-0.021	-0.623	-0.864	0.002
4	A	23	PHE	0	-0.013	-0.020	6.014	0.363	0.363	0.000	0.000	0.000	0.000
5	A	24	THR	0	0.015	-0.004	9.806	-0.111	-0.111	0.000	0.000	0.000	0.000
6	A	25	GLU	-1	-0.917	-0.957	12.195	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	26	PHE	0	-0.046	-0.020	14.709	0.061	0.061	0.000	0.000	0.000	0.000
8	A	27	LYS	1	0.982	1.003	16.546	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	28	GLN	0	-0.003	0.008	20.295	0.030	0.030	0.000	0.000	0.000	0.000
10	A	29	MET	0	-0.008	-0.024	22.950	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	30	LEU	0	0.009	0.022	25.454	0.009	0.009	0.000	0.000	0.000	0.000
12	A	31	LEU	0	-0.014	-0.009	27.451	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	32	VAL	0	0.037	0.018	30.721	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	33	GLU	-1	-0.833	-0.937	34.468	0.082	0.082	0.000	0.000	0.000	0.000
15	A	34	ALA	0	0.005	0.003	36.936	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	35	GLN	0	-0.032	-0.033	38.263	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	36	LYS	1	0.959	0.997	37.639	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	37	VAL	0	-0.022	0.002	33.511	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	38	GLY	0	0.052	0.027	36.101	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	39	ASP	-1	-0.801	-0.837	38.927	0.019	0.019	0.000	0.000	0.000	0.000
21	A	40	ALA	0	0.024	-0.003	35.704	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	41	VAL	0	0.022	0.025	34.212	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	42	THR	0	-0.122	-0.130	36.712	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	43	PHE	0	-0.003	-0.015	38.401	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	44	TYR	0	-0.024	-0.050	34.295	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	45	LYS	1	0.790	0.890	36.429	0.015	0.015	0.000	0.000	0.000	0.000
27	A	46	SER	0	-0.026	-0.013	38.518	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	47	ALA	0	-0.002	0.002	39.580	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	48	PHE	0	-0.040	-0.022	36.016	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	49	GLY	0	-0.057	-0.013	37.378	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	50	ALA	0	-0.004	-0.005	33.218	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	51	ILE	0	-0.009	-0.015	32.679	0.005	0.005	0.000	0.000	0.000	0.000
33	A	52	GLU	-1	-0.812	-0.856	31.893	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	53	SER	0	-0.035	0.002	28.091	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	69	HIS	0	-0.010	-0.017	30.618	0.000	0.000	0.000	0.000	0.000	0.000
36	A	70	VAL	0	-0.005	-0.012	26.958	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	71	LEU	0	-0.014	0.017	30.289	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	72	SER	0	-0.032	-0.043	28.883	0.003	0.003	0.000	0.000	0.000	0.000
39	A	73	SER	0	-0.016	-0.046	30.612	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	74	GLU	-1	-0.923	-0.947	24.339	-0.059	-0.059	0.000	0.000	0.000	0.000
41	A	75	LEU	0	0.003	-0.001	28.690	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	76	ASN	0	-0.041	-0.042	27.571	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	77	LEU	0	0.045	0.025	29.236	0.007	0.007	0.000	0.000	0.000	0.000
44	A	78	ALA	0	-0.015	-0.008	29.047	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	79	GLY	0	-0.007	0.001	27.712	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	80	SER	0	-0.041	-0.009	24.411	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	81	SER	0	0.006	-0.002	24.243	0.008	0.008	0.000	0.000	0.000	0.000
48	A	82	PHE	0	-0.012	0.005	24.578	0.001	0.001	0.000	0.000	0.000	0.000
49	A	83	VAL	0	0.023	-0.002	24.382	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	84	VAL	0	0.008	0.026	27.239	0.014	0.014	0.000	0.000	0.000	0.000
51	A	85	CYS	0	-0.054	-0.038	27.770	0.002	0.002	0.000	0.000	0.000	0.000
52	A	86	ASP	-1	-0.738	-0.842	30.450	0.072	0.072	0.000	0.000	0.000	0.000
53	A	87	VAL	0	0.019	0.003	31.129	0.009	0.009	0.000	0.000	0.000	0.000
54	A	88	SER	0	-0.100	-0.074	32.473	0.011	0.011	0.000	0.000	0.000	0.000
55	A	89	SER	0	-0.060	-0.031	32.158	0.004	0.004	0.000	0.000	0.000	0.000
56	A	90	LEU	0	-0.016	-0.002	26.706	0.006	0.006	0.000	0.000	0.000	0.000
57	A	91	PRO	0	0.010	0.014	27.555	0.002	0.002	0.000	0.000	0.000	0.000
58	A	92	GLY	0	-0.004	-0.017	27.826	0.013	0.013	0.000	0.000	0.000	0.000
59	A	93	PHE	0	-0.024	-0.005	24.396	0.007	0.007	0.000	0.000	0.000	0.000
60	A	94	SER	0	-0.019	-0.010	30.044	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	95	THR	0	0.001	-0.009	32.867	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	96	ALA	0	0.019	0.014	32.145	0.009	0.009	0.000	0.000	0.000	0.000
63	A	97	LYS	1	0.913	0.951	31.505	-0.123	-0.123	0.000	0.000	0.000	0.000
64	A	98	SER	0	0.031	0.014	34.239	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	99	GLU	-1	-0.952	-0.974	36.187	0.059	0.059	0.000	0.000	0.000	0.000
66	A	100	GLY	0	-0.023	-0.012	36.323	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	101	SER	0	-0.042	0.014	31.577	0.009	0.009	0.000	0.000	0.000	0.000
68	A	102	GLY	0	0.008	-0.002	30.333	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	103	VAL	0	-0.040	-0.028	28.628	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	104	THR	0	0.009	-0.004	29.104	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	105	PHE	0	-0.037	-0.005	26.774	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	106	LEU	0	0.006	0.011	29.015	0.002	0.002	0.000	0.000	0.000	0.000
73	A	107	LEU	0	-0.007	-0.007	30.429	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	108	GLY	0	0.021	0.025	32.778	0.003	0.003	0.000	0.000	0.000	0.000
75	A	109	THR	0	-0.033	-0.028	33.927	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	110	LYS	1	0.922	0.958	37.075	0.088	0.088	0.000	0.000	0.000	0.000
77	A	111	ASP	-1	-0.814	-0.917	39.887	-0.057	-0.057	0.000	0.000	0.000	0.000
78	A	112	ALA	0	0.014	0.005	39.998	0.003	0.003	0.000	0.000	0.000	0.000
79	A	113	GLU	-1	-0.945	-0.959	41.490	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	114	ALA	0	-0.003	-0.007	44.559	0.004	0.004	0.000	0.000	0.000	0.000
81	A	115	ALA	0	-0.048	-0.017	39.842	0.002	0.002	0.000	0.000	0.000	0.000
82	A	116	VAL	0	-0.002	-0.012	41.875	0.004	0.004	0.000	0.000	0.000	0.000
83	A	117	ALA	0	0.015	0.015	43.255	0.004	0.004	0.000	0.000	0.000	0.000
84	A	118	LYS	1	0.943	0.992	40.289	0.050	0.050	0.000	0.000	0.000	0.000
85	A	119	ALA	0	-0.010	-0.013	40.961	0.003	0.003	0.000	0.000	0.000	0.000
86	A	120	VAL	0	-0.025	-0.024	42.862	0.004	0.004	0.000	0.000	0.000	0.000
87	A	121	ASP	-1	-0.956	-0.962	45.855	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	122	ALA	0	-0.084	-0.034	43.483	0.002	0.002	0.000	0.000	0.000	0.000
89	A	123	GLY	0	-0.026	-0.027	44.763	0.003	0.003	0.000	0.000	0.000	0.000
90	A	124	ALA	0	-0.044	-0.015	41.582	0.004	0.004	0.000	0.000	0.000	0.000
91	A	125	VAL	0	0.012	0.007	42.923	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	126	LYS	1	0.972	0.986	43.152	0.021	0.021	0.000	0.000	0.000	0.000
93	A	127	VAL	0	-0.062	-0.028	41.205	0.004	0.004	0.000	0.000	0.000	0.000
94	A	128	GLU	-1	-0.952	-0.985	43.359	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	129	VAL	0	-0.008	0.009	40.983	0.003	0.003	0.000	0.000	0.000	0.000
96	A	130	THR	0	-0.008	-0.006	40.564	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	131	GLH	0	-0.039	-0.061	42.527	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	132	ALA	0	0.067	0.024	38.872	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	133	GLU	-1	-0.819	-0.896	37.195	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	134	VAL	0	-0.012	-0.009	38.494	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	135	GLU	-1	-0.890	-0.920	39.141	-0.052	-0.052	0.000	0.000	0.000	0.000
102	A	136	LEU	0	-0.080	-0.029	33.058	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	137	GLY	0	-0.004	-0.001	35.120	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	138	PHE	0	-0.027	-0.022	31.608	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	139	LYS	1	0.952	0.975	37.531	0.071	0.071	0.000	0.000	0.000	0.000
106	A	140	GLY	0	0.025	0.020	39.771	0.004	0.004	0.000	0.000	0.000	0.000
107	A	141	LYS	1	0.857	0.915	37.635	0.006	0.006	0.000	0.000	0.000	0.000
108	A	142	VAL	0	-0.006	0.015	38.796	0.002	0.002	0.000	0.000	0.000	0.000
109	A	143	THR	0	-0.009	0.003	38.410	0.001	0.001	0.000	0.000	0.000	0.000
110	A	144	ASP	-1	-0.698	-0.822	36.441	0.005	0.005	0.000	0.000	0.000	0.000
111	A	145	PRO	0	0.010	-0.011	39.718	0.005	0.005	0.000	0.000	0.000	0.000
112	A	146	PHE	0	-0.070	-0.029	36.000	0.005	0.005	0.000	0.000	0.000	0.000
113	A	147	GLY	0	0.015	0.022	36.035	0.007	0.007	0.000	0.000	0.000	0.000
114	A	148	VAL	0	-0.059	-0.020	32.384	0.004	0.004	0.000	0.000	0.000	0.000
115	A	149	THR	0	-0.029	-0.014	33.684	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	150	TRP	0	-0.007	-0.012	32.044	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	151	ILE	0	-0.010	-0.020	34.063	0.003	0.003	0.000	0.000	0.000	0.000
118	A	152	PHE	0	-0.025	-0.018	34.570	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	153	ALA	0	0.002	-0.015	33.167	0.003	0.003	0.000	0.000	0.000	0.000
120	A	154	GLU	-1	-0.947	-0.972	35.123	-0.081	-0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:HIS)