FMO DATABASE

FMODB ID: YY1L2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-846005.758267
FMO2-HF: Nuclear repulsion	802322.611994
FMO2-HF: Total energy	-43683.146272
FMO2-MP2: Total energy	-43812.238141

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.
-1.343	0.185	-0.021	-0.633	-0.874	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 : -0.020 / 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	-0.003	-0.003	3.820	-1.409	0.119	-0.021	-0.633	-0.874	0.002
4	A	23	PHE	0	-0.002	-0.012	5.994	0.388	0.388	0.000	0.000	0.000	0.000
5	A	24	THR	0	0.021	0.001	9.786	-0.111	-0.111	0.000	0.000	0.000	0.000
6	A	25	GLU	-1	-0.872	-0.916	12.186	-0.077	-0.077	0.000	0.000	0.000	0.000
7	A	26	PHE	0	-0.042	-0.018	14.684	0.047	0.047	0.000	0.000	0.000	0.000
8	A	27	LYS	1	0.914	0.950	16.514	0.037	0.037	0.000	0.000	0.000	0.000
9	A	28	GLN	0	-0.008	0.008	20.265	0.036	0.036	0.000	0.000	0.000	0.000
10	A	29	MET	0	0.002	-0.019	22.967	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	30	LEU	0	-0.003	0.017	25.466	0.009	0.009	0.000	0.000	0.000	0.000
12	A	31	LEU	0	-0.005	-0.003	27.458	0.000	0.000	0.000	0.000	0.000	0.000
13	A	32	VAL	0	0.036	0.015	30.730	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	33	GLU	-1	-0.751	-0.870	34.477	0.062	0.062	0.000	0.000	0.000	0.000
15	A	34	ALA	0	-0.005	-0.006	36.943	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	35	GLN	0	-0.051	-0.044	38.229	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	36	LYS	1	0.897	0.952	37.731	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	37	VAL	0	-0.016	0.009	33.491	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	38	GLY	0	0.031	0.015	36.078	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	39	ASP	-1	-0.820	-0.893	38.904	0.004	0.004	0.000	0.000	0.000	0.000
21	A	40	ALA	0	0.028	0.007	35.735	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	41	VAL	0	0.026	0.032	34.307	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	42	THR	0	-0.038	-0.027	36.685	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	43	PHE	0	0.000	-0.006	38.168	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	44	TYR	0	-0.026	-0.054	34.446	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	45	LYS	1	0.804	0.896	36.602	0.029	0.029	0.000	0.000	0.000	0.000
27	A	46	SER	0	-0.058	-0.031	38.488	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	47	ALA	0	0.005	0.002	39.497	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	48	PHE	0	-0.039	-0.026	35.693	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	49	GLY	0	-0.053	-0.009	37.342	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	50	ALA	0	-0.011	-0.006	33.153	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	51	ILE	0	-0.015	-0.016	32.728	0.006	0.006	0.000	0.000	0.000	0.000
33	A	52	GLU	-1	-0.803	-0.871	31.868	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	53	SER	0	-0.032	0.000	28.072	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	69	HIS	0	-0.026	-0.020	30.587	0.002	0.002	0.000	0.000	0.000	0.000
36	A	70	VAL	0	-0.006	-0.016	26.990	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	71	LEU	0	-0.004	0.018	30.289	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	72	SER	0	-0.013	-0.036	28.831	0.001	0.001	0.000	0.000	0.000	0.000
39	A	73	SER	0	-0.024	-0.032	30.591	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	74	GLU	-1	-0.875	-0.901	24.274	-0.091	-0.091	0.000	0.000	0.000	0.000
41	A	75	LEU	0	-0.011	-0.001	28.667	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	76	ASN	0	-0.032	-0.030	27.576	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	77	LEU	0	0.036	0.013	29.204	0.009	0.009	0.000	0.000	0.000	0.000
44	A	78	ALA	0	-0.012	-0.004	29.011	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	79	GLY	0	0.000	0.007	27.680	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	80	SER	0	-0.057	-0.022	24.453	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	81	SER	0	-0.040	-0.040	24.209	0.009	0.009	0.000	0.000	0.000	0.000
48	A	82	PHE	0	0.004	0.008	24.544	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	83	VAL	0	0.033	0.000	24.452	0.000	0.000	0.000	0.000	0.000	0.000
50	A	84	VAL	0	0.006	0.025	27.212	0.012	0.012	0.000	0.000	0.000	0.000
51	A	85	CYS	0	-0.046	-0.034	27.752	0.002	0.002	0.000	0.000	0.000	0.000
52	A	86	ASP	-1	-0.715	-0.836	30.462	0.052	0.052	0.000	0.000	0.000	0.000
53	A	87	VAL	0	0.015	0.007	30.963	0.009	0.009	0.000	0.000	0.000	0.000
54	A	88	SER	0	-0.098	-0.068	32.475	0.011	0.011	0.000	0.000	0.000	0.000
55	A	89	SER	0	-0.067	-0.036	32.076	0.004	0.004	0.000	0.000	0.000	0.000
56	A	90	LEU	0	-0.008	0.002	26.469	0.005	0.005	0.000	0.000	0.000	0.000
57	A	91	PRO	0	0.014	0.010	27.733	0.003	0.003	0.000	0.000	0.000	0.000
58	A	92	GLY	0	-0.013	-0.016	27.819	0.011	0.011	0.000	0.000	0.000	0.000
59	A	93	PHE	0	-0.018	-0.004	24.440	0.006	0.006	0.000	0.000	0.000	0.000
60	A	94	SER	0	-0.020	-0.014	30.040	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	95	THR	0	-0.010	-0.018	32.861	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	96	ALA	0	-0.009	0.003	32.144	0.008	0.008	0.000	0.000	0.000	0.000
63	A	97	LYS	1	0.899	0.950	31.716	-0.098	-0.098	0.000	0.000	0.000	0.000
64	A	98	SER	0	0.026	-0.017	34.241	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	99	GLU	-1	-0.964	-0.978	36.193	0.043	0.043	0.000	0.000	0.000	0.000
66	A	100	GLY	0	-0.024	-0.014	36.330	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	101	SER	0	-0.033	0.021	31.608	0.007	0.007	0.000	0.000	0.000	0.000
68	A	102	GLY	0	0.005	-0.004	30.339	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	103	VAL	0	-0.048	-0.032	28.596	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	104	THR	0	0.002	-0.007	29.114	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	105	PHE	0	-0.035	-0.010	26.651	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	106	LEU	0	0.007	0.014	28.800	0.004	0.004	0.000	0.000	0.000	0.000
73	A	107	LEU	0	-0.002	-0.006	30.371	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	108	GLY	0	0.028	0.033	32.535	0.003	0.003	0.000	0.000	0.000	0.000
75	A	109	THR	0	-0.033	-0.026	33.665	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	110	LYS	1	0.930	0.961	36.829	0.101	0.101	0.000	0.000	0.000	0.000
77	A	111	ASP	-1	-0.837	-0.921	39.654	-0.070	-0.070	0.000	0.000	0.000	0.000
78	A	112	ALA	0	0.026	0.013	39.777	0.002	0.002	0.000	0.000	0.000	0.000
79	A	113	GLU	-1	-0.937	-0.954	41.212	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	114	ALA	0	-0.001	-0.016	44.374	0.004	0.004	0.000	0.000	0.000	0.000
81	A	115	ALA	0	-0.057	-0.025	39.831	0.002	0.002	0.000	0.000	0.000	0.000
82	A	116	VAL	0	-0.002	-0.006	41.921	0.004	0.004	0.000	0.000	0.000	0.000
83	A	117	ALA	0	0.022	0.019	43.210	0.004	0.004	0.000	0.000	0.000	0.000
84	A	118	LYS	1	0.934	0.988	40.341	0.064	0.064	0.000	0.000	0.000	0.000
85	A	119	ALA	0	-0.013	-0.016	40.954	0.003	0.003	0.000	0.000	0.000	0.000
86	A	120	VAL	0	-0.023	-0.022	42.822	0.004	0.004	0.000	0.000	0.000	0.000
87	A	121	ASP	-1	-0.960	-0.960	45.813	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	122	ALA	0	-0.086	-0.039	43.463	0.002	0.002	0.000	0.000	0.000	0.000
89	A	123	GLY	0	-0.029	-0.024	44.727	0.003	0.003	0.000	0.000	0.000	0.000
90	A	124	ALA	0	-0.051	-0.019	41.615	0.003	0.003	0.000	0.000	0.000	0.000
91	A	125	VAL	0	0.000	0.002	42.926	0.000	0.000	0.000	0.000	0.000	0.000
92	A	126	LYS	1	0.889	0.923	43.169	0.035	0.035	0.000	0.000	0.000	0.000
93	A	127	VAL	0	-0.054	-0.026	41.408	0.004	0.004	0.000	0.000	0.000	0.000
94	A	128	GLU	-1	-0.845	-0.909	43.377	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	129	VAL	0	-0.037	0.000	40.436	0.003	0.003	0.000	0.000	0.000	0.000
96	A	130	THR	0	-0.029	-0.049	40.487	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	131	GLH	0	-0.056	-0.077	42.399	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	132	ALA	0	0.067	0.025	38.915	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	133	GLU	-1	-0.765	-0.836	37.130	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	134	VAL	0	0.005	-0.002	38.176	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	135	GLU	-1	-0.902	-0.907	38.838	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	136	LEU	0	-0.094	-0.038	33.027	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	137	GLY	0	0.003	0.003	34.822	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	138	PHE	0	-0.034	-0.026	31.332	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	139	LYS	1	0.880	0.923	37.220	0.092	0.092	0.000	0.000	0.000	0.000
106	A	140	GLY	0	0.023	0.015	39.465	0.005	0.005	0.000	0.000	0.000	0.000
107	A	141	LYS	1	0.830	0.892	38.037	0.028	0.028	0.000	0.000	0.000	0.000
108	A	142	VAL	0	-0.005	0.010	38.814	0.003	0.003	0.000	0.000	0.000	0.000
109	A	143	THR	0	0.031	0.024	38.427	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	144	ASP	-1	-0.729	-0.845	36.514	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	145	PRO	0	0.005	-0.011	39.733	0.004	0.004	0.000	0.000	0.000	0.000
112	A	146	PHE	0	-0.067	-0.032	36.038	0.006	0.006	0.000	0.000	0.000	0.000
113	A	147	GLY	0	0.018	0.024	36.045	0.006	0.006	0.000	0.000	0.000	0.000
114	A	148	VAL	0	-0.062	-0.022	32.265	0.002	0.002	0.000	0.000	0.000	0.000
115	A	149	THR	0	-0.022	-0.013	33.698	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	150	TRP	0	-0.012	-0.017	31.769	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	151	ILE	0	0.011	-0.004	33.729	0.004	0.004	0.000	0.000	0.000	0.000
118	A	152	PHE	0	-0.026	-0.022	34.415	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	153	ALA	0	0.004	-0.011	32.853	0.003	0.003	0.000	0.000	0.000	0.000
120	A	154	GLU	-1	-0.865	-0.921	34.851	-0.097	-0.097	0.000	0.000	0.000	0.000

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