FMO DATABASE

FMODB ID: 221JR

Calculation Name: 4Q28-A-Xray372

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: 2023-06-20

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	OptAll
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	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-798172.212425
FMO2-HF: Nuclear repulsion	753815.864817
FMO2-HF: Total energy	-44356.347608
FMO2-MP2: Total energy	-44485.216262

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:1645:GLY)

Summations of interaction energy for fragment #1(A:1645:GLY)

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.
1.106	2.7	-0.01	-0.897	-0.686	0.004

Interaction energy analysis for fragmet #1(A:1645:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.018

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	1647	HIS	0	0.035	0.014	3.869	0.233	1.827	-0.010	-0.897	-0.686	0.004
4	A	1648	HIS	0	-0.091	-0.043	5.797	0.499	0.499	0.000	0.000	0.000	0.000
5	A	1649	HIS	0	0.048	0.029	9.235	0.044	0.044	0.000	0.000	0.000	0.000
6	A	1650	HIS	0	-0.009	-0.013	11.165	0.052	0.052	0.000	0.000	0.000	0.000
7	A	1651	HIS	0	-0.041	-0.031	14.955	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	1652	SER	0	-0.007	0.002	18.321	0.041	0.041	0.000	0.000	0.000	0.000
9	A	1653	HIS	0	-0.014	-0.017	21.272	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	1654	MET	0	-0.065	-0.026	24.468	0.014	0.014	0.000	0.000	0.000	0.000
11	A	1655	ARG	1	0.894	0.918	28.065	0.074	0.074	0.000	0.000	0.000	0.000
12	A	1656	ARG	1	0.861	0.919	31.312	0.038	0.038	0.000	0.000	0.000	0.000
13	A	1657	SER	0	0.026	0.002	35.068	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	1658	ILE	0	-0.052	-0.029	37.161	0.004	0.004	0.000	0.000	0.000	0.000
15	A	1659	VAL	0	0.006	0.012	40.113	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	1660	VAL	0	-0.047	-0.024	42.666	0.003	0.003	0.000	0.000	0.000	0.000
17	A	1661	ILE	0	0.010	0.006	44.839	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	1662	HIS	0	0.019	0.025	47.856	0.001	0.001	0.000	0.000	0.000	0.000
19	A	1663	PRO	0	-0.010	-0.013	50.487	0.001	0.001	0.000	0.000	0.000	0.000
20	A	1664	ASP	-1	-0.894	-0.939	53.755	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	1665	THR	0	-0.059	-0.062	50.696	0.000	0.000	0.000	0.000	0.000	0.000
22	A	1666	GLY	0	0.007	0.013	49.636	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	1667	ARG	1	0.871	0.935	45.044	0.047	0.047	0.000	0.000	0.000	0.000
24	A	1668	GLU	-1	-0.885	-0.948	40.481	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	1669	LEU	0	-0.051	-0.007	43.943	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	1670	SER	0	0.024	-0.019	41.167	0.001	0.001	0.000	0.000	0.000	0.000
27	A	1671	PRO	0	0.021	-0.010	42.018	0.002	0.002	0.000	0.000	0.000	0.000
28	A	1672	GLU	-1	-0.834	-0.904	42.681	-0.066	-0.066	0.000	0.000	0.000	0.000
29	A	1673	GLU	-1	-0.827	-0.886	43.362	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	1674	ALA	0	0.027	0.011	46.753	0.002	0.002	0.000	0.000	0.000	0.000
31	A	1675	HIS	0	-0.028	-0.012	48.574	0.004	0.004	0.000	0.000	0.000	0.000
32	A	1676	ARG	1	0.791	0.872	44.259	0.061	0.061	0.000	0.000	0.000	0.000
33	A	1677	ALA	0	-0.016	0.008	50.963	0.000	0.000	0.000	0.000	0.000	0.000
34	A	1678	GLY	0	-0.011	0.000	52.599	0.002	0.002	0.000	0.000	0.000	0.000
35	A	1679	LEU	0	-0.023	-0.008	50.211	0.002	0.002	0.000	0.000	0.000	0.000
36	A	1680	ILE	0	-0.057	-0.021	48.318	0.002	0.002	0.000	0.000	0.000	0.000
37	A	1681	ASP	-1	-0.733	-0.859	52.868	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	1682	TRP	0	0.045	0.015	48.634	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	1683	ASN	0	-0.052	-0.041	50.811	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	1684	MET	0	0.020	0.016	49.366	0.000	0.000	0.000	0.000	0.000	0.000
41	A	1685	PHE	0	0.003	0.002	44.825	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	1686	VAL	0	0.021	0.007	46.387	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	1687	LYS	1	0.862	0.932	46.011	0.028	0.028	0.000	0.000	0.000	0.000
44	A	1688	LEU	0	0.026	0.024	44.446	0.000	0.000	0.000	0.000	0.000	0.000
45	A	1689	ARG	1	0.933	0.952	38.500	0.064	0.064	0.000	0.000	0.000	0.000
46	A	1690	SER	0	-0.096	-0.063	41.287	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	1691	GLN	0	-0.003	0.006	41.180	0.002	0.002	0.000	0.000	0.000	0.000
48	A	1692	GLU	-1	-0.813	-0.874	37.533	-0.058	-0.058	0.000	0.000	0.000	0.000
49	A	1693	CYS	0	-0.054	-0.019	33.605	0.002	0.002	0.000	0.000	0.000	0.000
50	A	1694	ASP	-1	-0.769	-0.867	30.047	-0.094	-0.094	0.000	0.000	0.000	0.000
51	A	1695	TRP	0	0.026	0.019	28.344	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	1696	GLU	-1	-0.758	-0.859	21.738	-0.195	-0.195	0.000	0.000	0.000	0.000
53	A	1697	GLU	-1	-0.738	-0.801	19.248	-0.125	-0.125	0.000	0.000	0.000	0.000
54	A	1698	ILE	0	-0.037	-0.022	16.902	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	1699	SER	0	0.017	-0.019	15.022	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	1700	VAL	0	-0.036	-0.005	12.243	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	1701	LYS	1	0.870	0.924	9.419	0.078	0.078	0.000	0.000	0.000	0.000
58	A	1702	GLY	0	0.015	-0.005	6.816	-0.317	-0.317	0.000	0.000	0.000	0.000
59	A	1703	PRO	0	-0.009	-0.006	6.075	0.312	0.312	0.000	0.000	0.000	0.000
60	A	1704	ASN	0	-0.035	-0.018	7.444	0.151	0.151	0.000	0.000	0.000	0.000
61	A	1705	GLY	0	0.037	0.039	9.707	0.134	0.134	0.000	0.000	0.000	0.000
62	A	1706	GLU	-1	-0.856	-0.934	11.061	-0.086	-0.086	0.000	0.000	0.000	0.000
63	A	1707	SER	0	-0.090	-0.042	13.331	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	1708	SER	0	-0.040	-0.052	15.972	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	1709	VAL	0	-0.008	-0.005	18.636	0.012	0.012	0.000	0.000	0.000	0.000
66	A	1710	ILE	0	-0.011	0.011	21.709	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	1711	HIS	0	0.010	-0.012	21.798	0.006	0.006	0.000	0.000	0.000	0.000
68	A	1712	ASP	-1	-0.782	-0.847	26.755	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	1713	ARG	1	0.784	0.857	23.872	0.171	0.171	0.000	0.000	0.000	0.000
70	A	1714	LYS	1	0.802	0.899	30.506	0.060	0.060	0.000	0.000	0.000	0.000
71	A	1715	SER	0	-0.097	-0.093	33.726	0.001	0.001	0.000	0.000	0.000	0.000
72	A	1716	GLY	0	0.013	0.011	31.381	0.000	0.000	0.000	0.000	0.000	0.000
73	A	1717	LYS	1	0.889	0.958	31.048	0.080	0.080	0.000	0.000	0.000	0.000
74	A	1718	LYS	1	0.968	0.978	25.701	0.165	0.165	0.000	0.000	0.000	0.000
75	A	1719	PHE	0	0.035	0.012	26.362	0.006	0.006	0.000	0.000	0.000	0.000
76	A	1720	SER	0	0.026	0.030	21.856	0.001	0.001	0.000	0.000	0.000	0.000
77	A	1721	ILE	0	0.035	0.002	21.452	0.018	0.018	0.000	0.000	0.000	0.000
78	A	1722	GLU	-1	-0.760	-0.860	19.001	-0.165	-0.165	0.000	0.000	0.000	0.000
79	A	1723	GLU	-1	-0.863	-0.908	22.630	-0.104	-0.104	0.000	0.000	0.000	0.000
80	A	1724	ALA	0	-0.003	0.014	25.988	0.012	0.012	0.000	0.000	0.000	0.000
81	A	1725	LEU	0	-0.030	-0.013	22.713	0.011	0.011	0.000	0.000	0.000	0.000
82	A	1726	GLN	0	-0.044	-0.018	26.179	0.005	0.005	0.000	0.000	0.000	0.000
83	A	1727	SER	0	-0.054	-0.047	27.825	0.006	0.006	0.000	0.000	0.000	0.000
84	A	1728	GLY	0	0.000	0.000	30.151	0.003	0.003	0.000	0.000	0.000	0.000
85	A	1729	ARG	1	0.736	0.853	29.758	0.081	0.081	0.000	0.000	0.000	0.000
86	A	1730	LEU	0	-0.016	0.006	25.220	0.003	0.003	0.000	0.000	0.000	0.000
87	A	1731	THR	0	0.022	-0.014	28.481	0.003	0.003	0.000	0.000	0.000	0.000
88	A	1732	PRO	0	0.066	0.011	25.310	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	1733	ALA	0	0.033	0.021	25.662	0.007	0.007	0.000	0.000	0.000	0.000
90	A	1734	GLN	0	-0.001	0.025	28.012	0.003	0.003	0.000	0.000	0.000	0.000
91	A	1735	TYR	0	0.030	0.011	18.489	0.005	0.005	0.000	0.000	0.000	0.000
92	A	1736	ASP	-1	-0.838	-0.923	22.335	0.078	0.078	0.000	0.000	0.000	0.000
93	A	1737	ARG	1	0.824	0.917	23.114	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	1738	TYR	0	-0.078	-0.073	20.504	0.008	0.008	0.000	0.000	0.000	0.000
95	A	1739	VAL	0	-0.025	-0.019	17.549	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	1740	ASN	0	-0.078	-0.055	19.403	0.037	0.037	0.000	0.000	0.000	0.000
97	A	1741	LYS	1	0.845	0.935	19.251	0.012	0.012	0.000	0.000	0.000	0.000
98	A	1742	ASP	-1	-0.868	-0.921	23.323	0.061	0.061	0.000	0.000	0.000	0.000
99	A	1743	MET	0	-0.052	-0.016	26.013	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	1744	SER	0	-0.052	-0.046	25.984	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	1745	ILE	0	0.037	0.000	24.107	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	1746	GLN	0	0.069	0.042	26.919	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	1747	GLU	-1	-0.776	-0.862	29.873	0.006	0.006	0.000	0.000	0.000	0.000
104	A	1748	LEU	0	0.052	0.028	23.763	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	1749	ALA	0	0.003	0.004	28.173	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	1750	VAL	0	-0.027	0.004	29.804	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	1751	LEU	0	-0.032	-0.012	29.989	0.000	0.000	0.000	0.000	0.000	0.000
108	A	1752	VAL	0	-0.005	0.004	26.921	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	1753	SER	0	-0.105	-0.063	30.345	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	1754	GLY	0	-0.025	-0.007	32.923	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1645:GLY)