FMO DATABASE

FMODB ID: 7GR2K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-795710.723983
FMO2-HF: Nuclear repulsion	751354.803113
FMO2-HF: Total energy	-44355.92087
FMO2-MP2: Total energy	-44484.78448

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.
0.67	2.741	-0.017	-1.191	-0.865	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 : 0.029 / q_NPA : 0.020

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	0.018	0.006	3.821	-0.176	1.895	-0.017	-1.191	-0.865	0.004
4	A	1648	HIS	0	-0.069	-0.024	5.300	0.600	0.600	0.000	0.000	0.000	0.000
5	A	1649	HIS	0	0.044	0.028	9.094	0.018	0.018	0.000	0.000	0.000	0.000
6	A	1650	HIS	0	-0.008	-0.008	11.095	0.071	0.071	0.000	0.000	0.000	0.000
7	A	1651	HIS	0	-0.023	-0.020	14.994	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	1652	SER	0	0.013	0.020	18.508	0.039	0.039	0.000	0.000	0.000	0.000
9	A	1653	HIS	0	-0.021	-0.017	21.487	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	1654	MET	0	-0.059	-0.027	24.469	0.014	0.014	0.000	0.000	0.000	0.000
11	A	1655	ARG	1	0.929	0.946	28.068	0.092	0.092	0.000	0.000	0.000	0.000
12	A	1656	ARG	1	0.872	0.927	31.212	0.053	0.053	0.000	0.000	0.000	0.000
13	A	1657	SER	0	0.000	-0.014	34.913	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	1658	ILE	0	-0.044	-0.024	37.098	0.005	0.005	0.000	0.000	0.000	0.000
15	A	1659	VAL	0	-0.004	0.010	40.296	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	1660	VAL	0	-0.045	-0.039	42.368	0.004	0.004	0.000	0.000	0.000	0.000
17	A	1661	ILE	0	0.005	0.008	44.523	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	1662	HIS	0	-0.021	0.007	47.725	0.002	0.002	0.000	0.000	0.000	0.000
19	A	1663	PRO	0	0.014	-0.002	50.530	0.001	0.001	0.000	0.000	0.000	0.000
20	A	1664	ASP	-1	-0.880	-0.928	53.763	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	1665	THR	0	-0.072	-0.060	50.327	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	1666	GLY	0	0.028	0.018	49.631	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	1667	ARG	1	0.924	0.963	45.079	0.050	0.050	0.000	0.000	0.000	0.000
24	A	1668	GLU	-1	-0.895	-0.951	40.353	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	1669	LEU	0	-0.039	-0.011	43.518	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	1670	SER	0	0.014	-0.011	41.023	0.001	0.001	0.000	0.000	0.000	0.000
27	A	1671	PRO	0	0.029	-0.006	41.844	0.002	0.002	0.000	0.000	0.000	0.000
28	A	1672	GLU	-1	-0.849	-0.911	42.428	-0.074	-0.074	0.000	0.000	0.000	0.000
29	A	1673	GLU	-1	-0.840	-0.903	43.080	-0.062	-0.062	0.000	0.000	0.000	0.000
30	A	1674	ALA	0	0.004	0.003	46.514	0.002	0.002	0.000	0.000	0.000	0.000
31	A	1675	HIS	0	-0.001	-0.003	48.375	0.004	0.004	0.000	0.000	0.000	0.000
32	A	1676	ARG	1	0.787	0.878	44.343	0.067	0.067	0.000	0.000	0.000	0.000
33	A	1677	ALA	0	-0.049	-0.008	50.866	0.001	0.001	0.000	0.000	0.000	0.000
34	A	1678	GLY	0	-0.003	-0.001	52.497	0.002	0.002	0.000	0.000	0.000	0.000
35	A	1679	LEU	0	-0.024	-0.006	50.173	0.002	0.002	0.000	0.000	0.000	0.000
36	A	1680	ILE	0	-0.054	-0.026	48.160	0.001	0.001	0.000	0.000	0.000	0.000
37	A	1681	ASP	-1	-0.796	-0.897	52.739	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	1682	TRP	0	0.052	0.007	48.696	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	1683	ASN	0	-0.030	-0.030	50.737	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	1684	MET	0	0.030	0.032	49.024	0.000	0.000	0.000	0.000	0.000	0.000
41	A	1685	PHE	0	0.011	0.011	44.512	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	1686	VAL	0	0.021	0.008	46.220	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	1687	LYS	1	0.881	0.941	45.680	0.035	0.035	0.000	0.000	0.000	0.000
44	A	1688	LEU	0	0.036	0.017	44.523	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	1689	ARG	1	0.972	0.978	38.161	0.074	0.074	0.000	0.000	0.000	0.000
46	A	1690	SER	0	-0.147	-0.062	40.816	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	1691	GLN	0	0.018	0.012	41.037	0.002	0.002	0.000	0.000	0.000	0.000
48	A	1692	GLU	-1	-0.832	-0.896	37.336	-0.068	-0.068	0.000	0.000	0.000	0.000
49	A	1693	CYS	0	-0.061	-0.027	33.542	0.001	0.001	0.000	0.000	0.000	0.000
50	A	1694	ASP	-1	-0.791	-0.881	29.822	-0.113	-0.113	0.000	0.000	0.000	0.000
51	A	1695	TRP	0	0.045	0.033	28.166	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	1696	GLU	-1	-0.763	-0.863	21.924	-0.220	-0.220	0.000	0.000	0.000	0.000
53	A	1697	GLU	-1	-0.767	-0.833	19.410	-0.182	-0.182	0.000	0.000	0.000	0.000
54	A	1698	ILE	0	-0.045	-0.027	16.923	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	1699	SER	0	0.004	-0.021	15.120	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	1700	VAL	0	-0.044	-0.017	12.002	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	1701	LYS	1	0.855	0.903	9.673	0.149	0.149	0.000	0.000	0.000	0.000
58	A	1702	GLY	0	0.006	-0.004	7.435	-0.284	-0.284	0.000	0.000	0.000	0.000
59	A	1703	PRO	0	-0.017	-0.011	6.538	0.216	0.216	0.000	0.000	0.000	0.000
60	A	1704	ASN	0	-0.029	-0.017	7.751	0.176	0.176	0.000	0.000	0.000	0.000
61	A	1705	GLY	0	0.067	0.040	10.872	0.143	0.143	0.000	0.000	0.000	0.000
62	A	1706	GLU	-1	-0.879	-0.925	11.399	-0.196	-0.196	0.000	0.000	0.000	0.000
63	A	1707	SER	0	-0.070	-0.009	13.618	0.029	0.029	0.000	0.000	0.000	0.000
64	A	1708	SER	0	-0.031	-0.034	16.098	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	1709	VAL	0	-0.007	-0.002	18.743	0.021	0.021	0.000	0.000	0.000	0.000
66	A	1710	ILE	0	0.007	0.017	21.778	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	1711	HIS	0	-0.011	-0.028	21.829	0.015	0.015	0.000	0.000	0.000	0.000
68	A	1712	ASP	-1	-0.764	-0.846	26.736	-0.097	-0.097	0.000	0.000	0.000	0.000
69	A	1713	ARG	1	0.789	0.853	23.734	0.203	0.203	0.000	0.000	0.000	0.000
70	A	1714	LYS	1	0.781	0.894	30.410	0.074	0.074	0.000	0.000	0.000	0.000
71	A	1715	SER	0	-0.097	-0.090	33.825	0.000	0.000	0.000	0.000	0.000	0.000
72	A	1716	GLY	0	0.015	0.015	31.576	0.000	0.000	0.000	0.000	0.000	0.000
73	A	1717	LYS	1	0.892	0.960	31.501	0.096	0.096	0.000	0.000	0.000	0.000
74	A	1718	LYS	1	0.963	0.978	25.846	0.190	0.190	0.000	0.000	0.000	0.000
75	A	1719	PHE	0	0.014	-0.004	26.538	0.009	0.009	0.000	0.000	0.000	0.000
76	A	1720	SER	0	0.028	0.026	22.508	0.000	0.000	0.000	0.000	0.000	0.000
77	A	1721	ILE	0	0.078	0.028	21.565	0.021	0.021	0.000	0.000	0.000	0.000
78	A	1722	GLU	-1	-0.780	-0.890	19.281	-0.220	-0.220	0.000	0.000	0.000	0.000
79	A	1723	GLU	-1	-0.877	-0.927	23.029	-0.128	-0.128	0.000	0.000	0.000	0.000
80	A	1724	ALA	0	0.001	0.022	25.943	0.013	0.013	0.000	0.000	0.000	0.000
81	A	1725	LEU	0	-0.036	-0.018	22.789	0.013	0.013	0.000	0.000	0.000	0.000
82	A	1726	GLN	0	-0.033	-0.014	26.477	0.007	0.007	0.000	0.000	0.000	0.000
83	A	1727	SER	0	-0.069	-0.057	28.127	0.010	0.010	0.000	0.000	0.000	0.000
84	A	1728	GLY	0	0.030	0.015	30.239	0.006	0.006	0.000	0.000	0.000	0.000
85	A	1729	ARG	1	0.739	0.867	29.901	0.107	0.107	0.000	0.000	0.000	0.000
86	A	1730	LEU	0	0.002	0.011	25.486	0.004	0.004	0.000	0.000	0.000	0.000
87	A	1731	THR	0	0.039	-0.007	28.927	0.002	0.002	0.000	0.000	0.000	0.000
88	A	1732	PRO	0	0.021	-0.005	25.615	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	1733	ALA	0	0.032	0.021	26.065	0.009	0.009	0.000	0.000	0.000	0.000
90	A	1734	GLN	0	0.003	0.015	27.985	0.004	0.004	0.000	0.000	0.000	0.000
91	A	1735	TYR	0	0.029	0.013	18.308	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	1736	ASP	-1	-0.833	-0.918	22.839	0.028	0.028	0.000	0.000	0.000	0.000
93	A	1737	ARG	1	0.962	0.988	23.588	0.005	0.005	0.000	0.000	0.000	0.000
94	A	1738	TYR	0	-0.087	-0.070	20.559	0.011	0.011	0.000	0.000	0.000	0.000
95	A	1739	VAL	0	0.004	0.002	18.032	0.002	0.002	0.000	0.000	0.000	0.000
96	A	1740	ASN	0	-0.105	-0.061	19.831	0.032	0.032	0.000	0.000	0.000	0.000
97	A	1741	LYS	1	0.835	0.922	19.181	0.054	0.054	0.000	0.000	0.000	0.000
98	A	1742	ASP	-1	-0.882	-0.939	23.335	0.041	0.041	0.000	0.000	0.000	0.000
99	A	1743	MET	0	-0.085	-0.028	26.152	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	1744	SER	0	-0.047	-0.059	26.190	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	1745	ILE	0	0.035	0.002	24.330	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	1746	GLN	0	0.078	0.043	27.090	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	1747	GLU	-1	-0.849	-0.888	30.267	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	1748	LEU	0	0.041	0.019	24.165	0.001	0.001	0.000	0.000	0.000	0.000
105	A	1749	ALA	0	0.002	0.006	28.587	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	1750	VAL	0	-0.038	0.002	29.993	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	1751	LEU	0	-0.046	-0.012	29.809	0.001	0.001	0.000	0.000	0.000	0.000
108	A	1752	VAL	0	0.001	0.005	27.165	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	1753	SER	0	-0.117	-0.081	30.599	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	1754	GLY	0	-0.022	-0.004	32.982	0.001	0.001	0.000	0.000	0.000	0.000

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