FMO DATABASE

FMODB ID: 82J7Y

Calculation Name: 4Q28-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q28

Chain ID: A

ChEMBL ID:

UniProt ID: O60437

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:

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	112
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-799944.836118
FMO2-HF: Nuclear repulsion	755418.703732
FMO2-HF: Total energy	-44526.132386
FMO2-MP2: Total energy	-44655.55581

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:1644:ACE )

Summations of interaction energy for fragment #1(A:1644: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.
0.741	1.515	-0.005	-0.393	-0.376	0

Interaction energy analysis for fragmet #1(A:1644:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.012

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].
3	A	1646	HIS	0	-0.002	-0.005	3.853	1.041	1.815	-0.005	-0.393	-0.376
4	A	1647	HIS	0	0.014	0.005	7.140	0.019	0.019	0.000	0.000	0.000
5	A	1648	HIS	0	-0.061	-0.015	9.194	-0.002	-0.002	0.000	0.000	0.000
6	A	1649	HIS	0	0.050	0.026	13.169	0.009	0.009	0.000	0.000	0.000
7	A	1650	HIS	0	-0.027	-0.014	15.050	0.040	0.040	0.000	0.000	0.000
8	A	1651	HIS	0	-0.021	-0.007	19.171	0.006	0.006	0.000	0.000	0.000
9	A	1652	SER	0	0.010	0.025	22.673	-0.001	-0.001	0.000	0.000	0.000
10	A	1653	HIS	0	0.014	0.003	25.680	0.003	0.003	0.000	0.000	0.000
11	A	1654	MET	0	-0.049	-0.020	28.644	0.003	0.003	0.000	0.000	0.000
12	A	1655	ARG	1	1.006	1.000	32.261	0.067	0.067	0.000	0.000	0.000
13	A	1656	ARG	1	0.867	0.934	35.365	0.066	0.066	0.000	0.000	0.000
14	A	1657	SER	0	-0.038	-0.027	39.078	0.002	0.002	0.000	0.000	0.000
15	A	1658	ILE	0	-0.009	-0.009	41.127	0.000	0.000	0.000	0.000	0.000
16	A	1659	VAL	0	0.011	0.016	44.145	0.001	0.001	0.000	0.000	0.000
17	A	1660	VAL	0	-0.049	-0.039	46.203	0.001	0.001	0.000	0.000	0.000
18	A	1661	ILE	0	0.004	0.004	48.280	0.001	0.001	0.000	0.000	0.000
19	A	1662	HIS	0	-0.044	-0.017	51.413	0.001	0.001	0.000	0.000	0.000
20	A	1663	PRO	0	0.007	-0.002	54.108	0.000	0.000	0.000	0.000	0.000
21	A	1664	ASP	-1	-0.850	-0.920	57.362	-0.022	-0.022	0.000	0.000	0.000
22	A	1665	THR	0	-0.080	-0.044	53.394	-0.001	-0.001	0.000	0.000	0.000
23	A	1666	GLY	0	0.052	0.025	52.924	-0.001	-0.001	0.000	0.000	0.000
24	A	1667	ARG	1	0.910	0.952	48.540	0.027	0.027	0.000	0.000	0.000
25	A	1668	GLU	-1	-0.907	-0.957	43.742	-0.043	-0.043	0.000	0.000	0.000
26	A	1669	LEU	0	-0.038	-0.007	47.001	0.000	0.000	0.000	0.000	0.000
27	A	1670	SER	0	0.032	0.028	44.761	-0.001	-0.001	0.000	0.000	0.000
28	A	1671	PRO	0	0.035	-0.002	45.659	0.002	0.002	0.000	0.000	0.000
29	A	1672	GLU	-1	-0.879	-0.944	45.801	-0.033	-0.033	0.000	0.000	0.000
30	A	1673	GLU	-1	-0.877	-0.953	46.833	-0.032	-0.032	0.000	0.000	0.000
31	A	1674	ALA	0	0.011	0.007	50.060	0.002	0.002	0.000	0.000	0.000
32	A	1675	HIS	0	0.005	0.002	52.091	0.002	0.002	0.000	0.000	0.000
33	A	1676	ARG	1	0.813	0.906	48.082	0.030	0.030	0.000	0.000	0.000
34	A	1677	ALA	0	-0.049	-0.007	54.376	0.001	0.001	0.000	0.000	0.000
35	A	1678	GLY	0	-0.004	-0.002	56.017	0.001	0.001	0.000	0.000	0.000
36	A	1679	LEU	0	-0.028	-0.010	54.087	0.000	0.000	0.000	0.000	0.000
37	A	1680	ILE	0	-0.055	-0.022	52.278	-0.001	-0.001	0.000	0.000	0.000
38	A	1681	ASP	-1	-0.836	-0.923	56.606	-0.026	-0.026	0.000	0.000	0.000
39	A	1682	TRP	0	0.041	0.001	52.465	-0.001	-0.001	0.000	0.000	0.000
40	A	1683	ASN	0	0.017	-0.004	54.696	-0.002	-0.002	0.000	0.000	0.000
41	A	1684	MET	0	0.036	0.038	52.995	-0.002	-0.002	0.000	0.000	0.000
42	A	1685	PHE	0	0.006	0.009	48.329	-0.002	-0.002	0.000	0.000	0.000
43	A	1686	VAL	0	0.022	0.009	50.220	-0.002	-0.002	0.000	0.000	0.000
44	A	1687	LYS	1	0.913	0.957	49.773	0.035	0.035	0.000	0.000	0.000
45	A	1688	LEU	0	0.026	0.027	48.562	-0.002	-0.002	0.000	0.000	0.000
46	A	1689	ARG	1	0.974	0.994	42.342	0.041	0.041	0.000	0.000	0.000
47	A	1690	SER	0	-0.181	-0.097	44.928	-0.003	-0.003	0.000	0.000	0.000
48	A	1691	GLN	0	0.038	0.006	45.231	0.000	0.000	0.000	0.000	0.000
49	A	1692	GLU	-1	-0.888	-0.933	41.416	-0.050	-0.050	0.000	0.000	0.000
50	A	1693	CYS	0	-0.060	-0.042	37.419	0.001	0.001	0.000	0.000	0.000
51	A	1694	ASP	-1	-0.889	-0.947	33.541	-0.079	-0.079	0.000	0.000	0.000
52	A	1695	TRP	0	0.027	0.025	32.208	0.000	0.000	0.000	0.000	0.000
53	A	1696	GLU	-1	-0.785	-0.887	26.200	-0.122	-0.122	0.000	0.000	0.000
54	A	1697	GLU	-1	-0.791	-0.862	23.669	-0.175	-0.175	0.000	0.000	0.000
55	A	1698	ILE	0	-0.027	-0.020	20.924	-0.009	-0.009	0.000	0.000	0.000
56	A	1699	SER	0	0.010	-0.003	19.224	0.003	0.003	0.000	0.000	0.000
57	A	1700	VAL	0	-0.040	-0.015	15.662	-0.030	-0.030	0.000	0.000	0.000
58	A	1701	LYS	1	0.948	0.972	13.797	0.352	0.352	0.000	0.000	0.000
59	A	1702	GLY	0	0.003	-0.005	11.310	-0.078	-0.078	0.000	0.000	0.000
60	A	1703	PRO	0	-0.022	-0.013	9.243	-0.058	-0.058	0.000	0.000	0.000
61	A	1704	ASN	0	-0.017	-0.015	10.680	0.030	0.030	0.000	0.000	0.000
62	A	1705	GLY	0	0.062	0.043	14.303	0.019	0.019	0.000	0.000	0.000
63	A	1706	GLU	-1	-0.986	-1.004	15.237	-0.387	-0.387	0.000	0.000	0.000
64	A	1707	SER	0	-0.027	0.016	17.636	0.034	0.034	0.000	0.000	0.000
65	A	1708	SER	0	-0.012	-0.013	20.065	-0.010	-0.010	0.000	0.000	0.000
66	A	1709	VAL	0	0.003	0.005	22.867	0.019	0.019	0.000	0.000	0.000
67	A	1710	ILE	0	0.011	0.022	25.859	-0.006	-0.006	0.000	0.000	0.000
68	A	1711	HIS	0	-0.030	-0.042	25.816	0.019	0.019	0.000	0.000	0.000
69	A	1712	ASP	-1	-0.798	-0.906	30.712	-0.066	-0.066	0.000	0.000	0.000
70	A	1713	ARG	1	0.829	0.875	27.314	0.101	0.101	0.000	0.000	0.000
71	A	1714	LYS	1	0.837	0.948	34.315	0.054	0.054	0.000	0.000	0.000
72	A	1715	SER	0	-0.080	-0.044	37.750	0.004	0.004	0.000	0.000	0.000
73	A	1716	GLY	0	0.026	0.018	35.274	0.003	0.003	0.000	0.000	0.000
74	A	1717	LYS	1	0.886	0.954	35.303	0.051	0.051	0.000	0.000	0.000
75	A	1718	LYS	1	0.972	0.989	29.850	0.062	0.062	0.000	0.000	0.000
76	A	1719	PHE	0	-0.004	-0.018	30.593	0.007	0.007	0.000	0.000	0.000
77	A	1720	SER	0	0.043	0.038	27.044	-0.010	-0.010	0.000	0.000	0.000
78	A	1721	ILE	0	0.082	0.029	25.610	0.009	0.009	0.000	0.000	0.000
79	A	1722	GLU	-1	-0.832	-0.920	23.223	-0.142	-0.142	0.000	0.000	0.000
80	A	1723	GLU	-1	-0.958	-0.982	26.826	-0.060	-0.060	0.000	0.000	0.000
81	A	1724	ALA	0	-0.109	-0.052	29.841	0.008	0.008	0.000	0.000	0.000
82	A	1725	LEU	0	-0.007	-0.004	26.683	0.004	0.004	0.000	0.000	0.000
83	A	1726	GLN	0	-0.034	-0.007	30.068	0.005	0.005	0.000	0.000	0.000
84	A	1727	SER	0	-0.078	-0.050	31.708	0.005	0.005	0.000	0.000	0.000
85	A	1728	GLY	0	0.042	0.021	34.007	0.004	0.004	0.000	0.000	0.000
86	A	1729	ARG	1	0.878	0.945	33.049	0.069	0.069	0.000	0.000	0.000
87	A	1730	LEU	0	0.005	0.016	29.700	-0.001	-0.001	0.000	0.000	0.000
88	A	1731	THR	0	0.046	0.008	32.881	-0.001	-0.001	0.000	0.000	0.000
89	A	1732	PRO	0	0.037	-0.002	29.496	-0.004	-0.004	0.000	0.000	0.000
90	A	1733	ALA	0	0.062	0.040	29.947	-0.004	-0.004	0.000	0.000	0.000
91	A	1734	GLN	0	-0.036	-0.035	31.939	-0.003	-0.003	0.000	0.000	0.000
92	A	1735	TYR	0	0.034	0.025	22.514	-0.002	-0.002	0.000	0.000	0.000
93	A	1736	ASP	-1	-0.831	-0.924	26.795	-0.138	-0.138	0.000	0.000	0.000
94	A	1737	ARG	1	0.930	0.976	27.484	0.083	0.083	0.000	0.000	0.000
95	A	1738	TYR	0	-0.087	-0.067	25.043	-0.002	-0.002	0.000	0.000	0.000
96	A	1739	VAL	0	-0.005	0.001	22.046	-0.010	-0.010	0.000	0.000	0.000
97	A	1740	ASN	0	-0.082	-0.045	23.716	-0.025	-0.025	0.000	0.000	0.000
98	A	1741	LYS	1	0.854	0.931	22.491	0.197	0.197	0.000	0.000	0.000
99	A	1742	ASP	-1	-0.865	-0.936	27.168	-0.102	-0.102	0.000	0.000	0.000
100	A	1743	MET	0	-0.111	-0.041	30.066	0.009	0.009	0.000	0.000	0.000
101	A	1744	SER	0	-0.034	-0.011	30.191	-0.008	-0.008	0.000	0.000	0.000
102	A	1745	ILE	0	0.074	0.013	28.873	0.001	0.001	0.000	0.000	0.000
103	A	1746	GLN	0	0.072	0.035	31.218	0.003	0.003	0.000	0.000	0.000
104	A	1747	GLU	-1	-0.894	-0.946	34.350	-0.081	-0.081	0.000	0.000	0.000
105	A	1748	LEU	0	0.039	0.020	28.420	0.003	0.003	0.000	0.000	0.000
106	A	1749	ALA	0	0.008	0.005	32.791	0.002	0.002	0.000	0.000	0.000
107	A	1750	VAL	0	-0.035	0.000	34.188	0.004	0.004	0.000	0.000	0.000
108	A	1751	LEU	0	-0.031	-0.008	33.788	0.003	0.003	0.000	0.000	0.000
109	A	1752	VAL	0	-0.018	-0.004	31.388	0.003	0.003	0.000	0.000	0.000
110	A	1753	SER	0	-0.122	-0.072	34.800	0.005	0.005	0.000	0.000	0.000
111	A	1754	GLY	0	0.005	-0.009	37.184	0.004	0.004	0.000	0.000	0.000
112	A	1755	NME	0	-0.035	0.000	40.626	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1644:ACE )