FMO DATABASE

FMODB ID: 8JZ2Y

Calculation Name: 2Q48-A-Xray308

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: 2021-09-06

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:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	124
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-855549.312849
FMO2-HF: Nuclear repulsion	811524.51151
FMO2-HF: Total energy	-44024.801339
FMO2-MP2: Total energy	-44155.024489

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:19:ACE )

Summations of interaction energy for fragment #1(A:19:ACE )

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.
0.219	1.177	-0.003	-0.422	-0.533	-0.001

Interaction energy analysis for fragmet #1(A:19:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.013

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	21	LEU	0	0.049	0.045	3.874	0.427	1.385	-0.003	-0.422	-0.533	-0.001
4	A	22	VAL	0	0.011	0.010	6.511	0.005	0.005	0.000	0.000	0.000	0.000
5	A	23	PHE	0	-0.004	-0.015	10.089	0.074	0.074	0.000	0.000	0.000	0.000
6	A	24	THR	0	0.017	-0.003	13.521	0.001	0.001	0.000	0.000	0.000	0.000
7	A	25	GLU	-1	-0.912	-0.952	16.285	-0.102	-0.102	0.000	0.000	0.000	0.000
8	A	26	PHE	0	-0.049	-0.022	18.357	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	27	LYS	1	0.987	1.005	20.398	0.115	0.115	0.000	0.000	0.000	0.000
10	A	28	GLN	0	-0.003	0.008	23.667	0.004	0.004	0.000	0.000	0.000	0.000
11	A	29	MET	0	-0.006	-0.024	25.968	0.004	0.004	0.000	0.000	0.000	0.000
12	A	30	LEU	0	0.007	0.022	28.364	0.000	0.000	0.000	0.000	0.000	0.000
13	A	31	LEU	0	-0.014	-0.008	29.716	0.004	0.004	0.000	0.000	0.000	0.000
14	A	32	VAL	0	0.040	0.018	33.263	0.001	0.001	0.000	0.000	0.000	0.000
15	A	33	GLU	-1	-0.833	-0.938	36.809	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	34	ALA	0	0.006	0.004	39.168	0.000	0.000	0.000	0.000	0.000	0.000
17	A	35	GLN	0	-0.032	-0.033	40.331	0.001	0.001	0.000	0.000	0.000	0.000
18	A	36	LYS	1	0.958	0.997	40.148	0.033	0.033	0.000	0.000	0.000	0.000
19	A	37	VAL	0	-0.020	0.002	36.135	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	38	GLY	0	0.049	0.026	38.861	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	39	ASP	-1	-0.797	-0.835	41.962	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	40	ALA	0	0.022	-0.003	38.863	0.000	0.000	0.000	0.000	0.000	0.000
23	A	41	VAL	0	0.019	0.024	37.867	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	42	THR	0	-0.119	-0.128	40.334	0.000	0.000	0.000	0.000	0.000	0.000
25	A	43	PHE	0	0.000	-0.015	41.910	0.000	0.000	0.000	0.000	0.000	0.000
26	A	44	TYR	0	-0.029	-0.053	37.584	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	45	LYS	1	0.794	0.892	40.544	0.040	0.040	0.000	0.000	0.000	0.000
28	A	46	SER	0	-0.022	-0.010	42.733	0.001	0.001	0.000	0.000	0.000	0.000
29	A	47	ALA	0	-0.004	0.001	43.541	0.000	0.000	0.000	0.000	0.000	0.000
30	A	48	PHE	0	-0.044	-0.024	40.071	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	49	GLY	0	-0.054	-0.013	42.039	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	50	ALA	0	-0.007	-0.006	37.576	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	51	ILE	0	-0.005	-0.014	37.520	0.004	0.004	0.000	0.000	0.000	0.000
34	A	52	GLU	-1	-0.812	-0.861	36.424	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	53	SER	0	-0.085	-0.043	33.583	0.003	0.003	0.000	0.000	0.000	0.000
36	A	54	NME	0	0.053	0.052	32.563	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	68	ACE	0	0.004	-0.010	36.496	0.000	0.000	0.000	0.000	0.000	0.000
38	A	69	HIS	0	-0.066	-0.044	32.394	0.003	0.003	0.000	0.000	0.000	0.000
39	A	70	VAL	0	0.052	0.025	28.825	0.000	0.000	0.000	0.000	0.000	0.000
40	A	71	LEU	0	-0.017	0.018	32.201	0.000	0.000	0.000	0.000	0.000	0.000
41	A	72	SER	0	-0.031	-0.042	31.708	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	73	SER	0	-0.015	-0.046	33.755	0.002	0.002	0.000	0.000	0.000	0.000
43	A	74	GLU	-1	-0.932	-0.948	28.510	-0.087	-0.087	0.000	0.000	0.000	0.000
44	A	75	LEU	0	0.005	0.000	32.560	0.006	0.006	0.000	0.000	0.000	0.000
45	A	76	ASN	0	-0.040	-0.045	32.352	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	77	LEU	0	0.044	0.024	33.989	0.006	0.006	0.000	0.000	0.000	0.000
47	A	78	ALA	0	-0.016	-0.008	33.894	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	79	GLY	0	-0.008	0.002	32.935	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	80	SER	0	-0.044	-0.010	29.174	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	81	SER	0	0.010	0.002	28.947	0.004	0.004	0.000	0.000	0.000	0.000
51	A	82	PHE	0	-0.014	0.002	28.844	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	83	VAL	0	0.020	-0.003	27.822	0.005	0.005	0.000	0.000	0.000	0.000
53	A	84	VAL	0	0.009	0.027	30.654	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	85	CYS	0	-0.055	-0.039	30.322	0.001	0.001	0.000	0.000	0.000	0.000
55	A	86	ASP	-1	-0.740	-0.844	32.957	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	87	VAL	0	0.018	0.004	32.943	0.000	0.000	0.000	0.000	0.000	0.000
57	A	88	SER	0	-0.094	-0.071	34.085	0.002	0.002	0.000	0.000	0.000	0.000
58	A	89	SER	0	-0.066	-0.033	34.025	0.002	0.002	0.000	0.000	0.000	0.000
59	A	90	LEU	0	-0.014	-0.002	28.490	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	91	PRO	0	0.010	0.014	28.483	0.002	0.002	0.000	0.000	0.000	0.000
61	A	92	GLY	0	-0.005	-0.017	28.627	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	93	PHE	0	-0.026	-0.006	26.129	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	94	SER	0	-0.019	-0.010	31.310	0.002	0.002	0.000	0.000	0.000	0.000
64	A	95	THR	0	0.003	-0.009	34.426	0.002	0.002	0.000	0.000	0.000	0.000
65	A	96	ALA	0	0.021	0.014	34.129	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	97	LYS	1	0.912	0.950	33.508	0.044	0.044	0.000	0.000	0.000	0.000
67	A	98	SER	0	0.027	0.013	36.406	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	99	GLU	-1	-0.949	-0.972	38.685	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	100	GLY	0	-0.022	-0.012	38.717	0.001	0.001	0.000	0.000	0.000	0.000
70	A	101	SER	0	-0.044	0.013	34.220	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	102	GLY	0	0.011	-0.002	33.113	0.001	0.001	0.000	0.000	0.000	0.000
72	A	103	VAL	0	-0.044	-0.029	31.557	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	104	THR	0	0.010	-0.003	32.427	0.006	0.006	0.000	0.000	0.000	0.000
74	A	105	PHE	0	-0.039	-0.006	30.349	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	106	LEU	0	0.006	0.012	33.147	0.005	0.005	0.000	0.000	0.000	0.000
76	A	107	LEU	0	-0.004	-0.007	34.709	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	108	GLY	0	0.019	0.026	37.330	0.002	0.002	0.000	0.000	0.000	0.000
78	A	109	THR	0	-0.031	-0.027	38.647	0.001	0.001	0.000	0.000	0.000	0.000
79	A	110	LYS	1	0.916	0.955	41.960	0.041	0.041	0.000	0.000	0.000	0.000
80	A	111	ASP	-1	-0.813	-0.916	44.999	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	112	ALA	0	0.015	0.004	44.471	0.000	0.000	0.000	0.000	0.000	0.000
82	A	113	GLU	-1	-0.945	-0.958	45.930	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	114	ALA	0	-0.001	-0.006	49.218	0.001	0.001	0.000	0.000	0.000	0.000
84	A	115	ALA	0	-0.050	-0.018	44.280	0.000	0.000	0.000	0.000	0.000	0.000
85	A	116	VAL	0	0.000	-0.012	45.822	0.000	0.000	0.000	0.000	0.000	0.000
86	A	117	ALA	0	0.015	0.015	47.368	0.001	0.001	0.000	0.000	0.000	0.000
87	A	118	LYS	1	0.943	0.992	44.960	0.043	0.043	0.000	0.000	0.000	0.000
88	A	119	ALA	0	-0.010	-0.013	45.033	0.000	0.000	0.000	0.000	0.000	0.000
89	A	120	VAL	0	-0.026	-0.024	46.886	0.000	0.000	0.000	0.000	0.000	0.000
90	A	121	ASP	-1	-0.954	-0.961	49.633	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	122	ALA	0	-0.080	-0.033	47.406	0.001	0.001	0.000	0.000	0.000	0.000
92	A	123	GLY	0	-0.029	-0.027	48.392	0.000	0.000	0.000	0.000	0.000	0.000
93	A	124	ALA	0	-0.052	-0.019	45.152	0.000	0.000	0.000	0.000	0.000	0.000
94	A	125	VAL	0	0.018	0.010	46.370	0.002	0.002	0.000	0.000	0.000	0.000
95	A	126	LYS	1	0.968	0.984	46.666	0.033	0.033	0.000	0.000	0.000	0.000
96	A	127	VAL	0	-0.059	-0.027	44.589	0.001	0.001	0.000	0.000	0.000	0.000
97	A	128	GLU	-1	-0.952	-0.985	47.024	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	129	VAL	0	-0.009	0.008	44.770	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	130	THR	0	-0.007	-0.006	44.134	0.001	0.001	0.000	0.000	0.000	0.000
100	A	131	GLH	0	-0.040	-0.061	46.214	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	132	ALA	0	0.067	0.025	42.363	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	133	GLU	-1	-0.820	-0.897	40.880	-0.054	-0.054	0.000	0.000	0.000	0.000
103	A	134	VAL	0	-0.012	-0.009	42.383	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	135	GLU	-1	-0.890	-0.919	42.925	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	136	LEU	0	-0.080	-0.030	37.018	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	137	GLY	0	0.002	0.003	39.454	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	138	PHE	0	-0.029	-0.023	35.492	0.000	0.000	0.000	0.000	0.000	0.000
108	A	139	LYS	1	0.953	0.976	41.593	0.047	0.047	0.000	0.000	0.000	0.000
109	A	140	GLY	0	0.020	0.016	43.779	0.003	0.003	0.000	0.000	0.000	0.000
110	A	141	LYS	1	0.858	0.916	41.130	0.048	0.048	0.000	0.000	0.000	0.000
111	A	142	VAL	0	-0.003	0.016	42.496	0.003	0.003	0.000	0.000	0.000	0.000
112	A	143	THR	0	-0.008	0.002	41.874	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	144	ASP	-1	-0.697	-0.822	39.799	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	145	PRO	0	0.007	-0.011	43.019	0.000	0.000	0.000	0.000	0.000	0.000
115	A	146	PHE	0	-0.069	-0.029	38.917	0.002	0.002	0.000	0.000	0.000	0.000
116	A	147	GLY	0	0.013	0.021	38.893	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	148	VAL	0	-0.059	-0.020	35.745	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	149	THR	0	-0.028	-0.014	37.016	0.005	0.005	0.000	0.000	0.000	0.000
119	A	150	TRP	0	-0.007	-0.013	36.008	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	151	ILE	0	-0.008	-0.019	37.791	0.004	0.004	0.000	0.000	0.000	0.000
121	A	152	PHE	0	-0.022	-0.017	38.583	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	153	ALA	0	0.002	-0.016	37.692	0.002	0.002	0.000	0.000	0.000	0.000
123	A	154	GLU	-1	-0.910	-0.955	39.639	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	155	NME	0	-0.041	-0.018	40.829	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:ACE )