FMO DATABASE

FMODB ID: R8788

Calculation Name: 4WTX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WTX

Chain ID: A

ChEMBL ID:

UniProt ID: P16144

Base Structure: X-ray

Registration Date: 2023-09-23

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-659051.108102
FMO2-HF: Nuclear repulsion	622269.3234
FMO2-HF: Total energy	-36781.784702
FMO2-MP2: Total energy	-36888.796627

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:1570:HIS)

Summations of interaction energy for fragment #1(A:1570: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.
-12.317	-6.701	2.314	-2.849	-5.079	-0.007

Interaction energy analysis for fragmet #1(A:1570:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.001

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	1572	SER	-1	-0.704	-0.836	3.524	-2.318	0.118	-0.012	-1.156	-1.267	0.001
4	A	1573	ALA	0	-0.042	0.000	2.400	-1.026	-0.609	1.610	-0.661	-1.366	-0.005
5	A	1574	PRO	0	0.000	-0.013	3.988	0.868	0.874	0.000	-0.012	0.006	0.000
6	A	1575	GLY	0	0.033	0.033	5.701	0.002	0.002	0.000	0.000	0.000	0.000
7	A	1576	PRO	0	-0.050	-0.047	7.453	-0.226	-0.226	0.000	0.000	0.000	0.000
8	A	1577	LEU	0	-0.023	0.010	8.541	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	1578	VAL	0	-0.009	0.007	11.256	0.090	0.090	0.000	0.000	0.000	0.000
10	A	1579	PHE	0	0.038	0.002	13.730	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	1580	THR	0	-0.008	0.000	17.787	0.056	0.056	0.000	0.000	0.000	0.000
12	A	1581	ALA	0	0.016	0.006	21.486	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	1582	LEU	0	-0.077	-0.037	24.047	0.025	0.025	0.000	0.000	0.000	0.000
14	A	1583	SER	0	-0.031	-0.028	27.073	0.012	0.012	0.000	0.000	0.000	0.000
15	A	1584	PRO	0	0.048	0.014	27.686	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	1585	ASP	-1	-0.842	-0.890	27.857	-0.211	-0.211	0.000	0.000	0.000	0.000
17	A	1586	SER	0	-0.050	-0.032	25.064	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	1587	LEU	0	0.040	0.022	19.098	0.025	0.025	0.000	0.000	0.000	0.000
19	A	1588	GLN	0	-0.028	-0.011	19.978	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	1589	LEU	0	-0.008	0.007	13.308	0.011	0.011	0.000	0.000	0.000	0.000
21	A	1590	SER	0	-0.049	-0.055	15.648	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	1591	TRP	0	0.037	0.013	10.481	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	1592	GLU	-1	-0.791	-0.870	10.153	0.780	0.780	0.000	0.000	0.000	0.000
24	A	1593	ARG	1	0.875	0.924	10.365	-0.289	-0.289	0.000	0.000	0.000	0.000
25	A	1594	PRO	0	-0.027	-0.013	6.892	0.177	0.177	0.000	0.000	0.000	0.000
26	A	1595	ARG	1	0.830	0.886	7.254	-1.104	-1.104	0.000	0.000	0.000	0.000
27	A	1596	ARG	1	0.837	0.900	5.584	-1.600	-1.600	0.000	0.000	0.000	0.000
28	A	1597	PRO	0	0.010	0.016	7.542	0.008	0.008	0.000	0.000	0.000	0.000
29	A	1598	ASN	0	-0.058	-0.027	6.284	0.523	0.523	0.000	0.000	0.000	0.000
30	A	1599	GLY	0	0.083	0.045	10.131	-0.192	-0.192	0.000	0.000	0.000	0.000
31	A	1600	ASP	-1	-0.890	-0.943	13.402	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	1601	ILE	0	-0.030	-0.014	10.981	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	1602	VAL	0	-0.018	-0.012	14.766	0.067	0.067	0.000	0.000	0.000	0.000
34	A	1603	GLY	0	-0.004	-0.001	15.666	0.030	0.030	0.000	0.000	0.000	0.000
35	A	1604	TYR	0	-0.025	-0.022	10.383	-0.086	-0.086	0.000	0.000	0.000	0.000
36	A	1605	LEU	0	-0.017	0.000	13.113	0.120	0.120	0.000	0.000	0.000	0.000
37	A	1606	VAL	0	0.031	0.017	12.713	-0.182	-0.182	0.000	0.000	0.000	0.000
38	A	1607	THR	0	-0.024	-0.007	13.556	0.058	0.058	0.000	0.000	0.000	0.000
39	A	1608	CYS	0	-0.019	0.004	14.655	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	1609	GLU	-1	-0.837	-0.914	14.918	-1.129	-1.129	0.000	0.000	0.000	0.000
41	A	1610	MET	0	0.047	0.024	18.674	0.028	0.028	0.000	0.000	0.000	0.000
42	A	1611	ALA	0	-0.012	-0.024	17.079	-0.065	-0.065	0.000	0.000	0.000	0.000
43	A	1612	GLN	0	-0.063	-0.020	17.394	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	1613	GLY	0	0.037	0.027	19.082	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	1614	GLY	0	-0.027	-0.025	19.656	0.067	0.067	0.000	0.000	0.000	0.000
46	A	1615	GLY	0	-0.015	0.002	22.528	0.043	0.043	0.000	0.000	0.000	0.000
47	A	1616	PRO	0	-0.028	-0.012	22.641	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	1617	ALA	0	0.031	0.008	18.756	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	1618	THR	0	-0.043	-0.015	19.761	0.064	0.064	0.000	0.000	0.000	0.000
50	A	1619	ALA	0	-0.003	-0.009	17.889	-0.074	-0.074	0.000	0.000	0.000	0.000
51	A	1620	PHE	0	0.042	0.020	18.388	0.058	0.058	0.000	0.000	0.000	0.000
52	A	1621	ARG	1	0.847	0.904	17.639	0.352	0.352	0.000	0.000	0.000	0.000
53	A	1622	VAL	0	0.018	0.017	16.856	0.056	0.056	0.000	0.000	0.000	0.000
54	A	1623	ASP	-1	-0.820	-0.881	18.109	-0.417	-0.417	0.000	0.000	0.000	0.000
55	A	1624	GLY	0	0.014	0.004	19.463	0.036	0.036	0.000	0.000	0.000	0.000
56	A	1625	ASP	-1	-0.757	-0.862	14.577	-0.146	-0.146	0.000	0.000	0.000	0.000
57	A	1626	SER	0	-0.048	-0.044	16.220	0.055	0.055	0.000	0.000	0.000	0.000
58	A	1627	PRO	0	-0.041	-0.020	15.657	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	1628	GLU	-1	-0.780	-0.845	14.503	0.065	0.065	0.000	0.000	0.000	0.000
60	A	1629	SER	0	-0.021	0.015	14.699	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	1630	ARG	1	0.871	0.911	16.013	0.029	0.029	0.000	0.000	0.000	0.000
62	A	1631	LEU	0	-0.004	-0.001	17.984	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	1632	THR	0	-0.007	-0.005	19.852	0.006	0.006	0.000	0.000	0.000	0.000
64	A	1633	VAL	0	-0.018	-0.007	19.436	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	1634	PRO	0	0.010	-0.001	22.670	0.015	0.015	0.000	0.000	0.000	0.000
66	A	1635	GLY	0	-0.023	-0.008	25.245	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	1636	LEU	0	-0.037	-0.009	21.835	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	1637	SER	0	-0.017	-0.024	25.617	0.013	0.013	0.000	0.000	0.000	0.000
69	A	1638	GLU	-1	-0.792	-0.869	25.992	-0.152	-0.152	0.000	0.000	0.000	0.000
70	A	1639	ASN	0	-0.078	-0.053	26.927	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	1640	VAL	0	-0.041	-0.007	23.622	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	1641	PRO	0	-0.016	0.011	19.870	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	1642	TYR	0	0.031	-0.005	19.336	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	1643	LYS	1	0.762	0.862	11.938	1.527	1.527	0.000	0.000	0.000	0.000
75	A	1644	PHE	0	0.000	-0.013	13.757	0.020	0.020	0.000	0.000	0.000	0.000
76	A	1645	LYS	1	0.888	0.926	8.547	2.636	2.636	0.000	0.000	0.000	0.000
77	A	1646	VAL	0	-0.002	0.010	9.702	0.061	0.061	0.000	0.000	0.000	0.000
78	A	1647	GLN	0	0.024	0.016	8.403	-0.581	-0.581	0.000	0.000	0.000	0.000
79	A	1648	ALA	0	0.049	0.018	8.575	0.314	0.314	0.000	0.000	0.000	0.000
80	A	1649	ARG	1	0.814	0.892	10.403	0.418	0.418	0.000	0.000	0.000	0.000
81	A	1650	THR	0	-0.005	-0.016	11.848	0.082	0.082	0.000	0.000	0.000	0.000
82	A	1651	THR	0	-0.043	-0.046	14.675	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	1652	GLU	-1	-0.962	-0.967	15.353	-0.219	-0.219	0.000	0.000	0.000	0.000
84	A	1653	GLY	0	-0.013	-0.003	14.418	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	1654	PHE	0	-0.047	-0.028	10.346	0.098	0.098	0.000	0.000	0.000	0.000
86	A	1655	GLY	0	0.009	0.024	7.840	0.030	0.030	0.000	0.000	0.000	0.000
87	A	1656	PRO	0	-0.032	-0.025	2.540	-1.173	-0.252	0.256	-0.364	-0.813	-0.002
88	A	1657	GLU	-1	-0.851	-0.930	4.591	-4.865	-4.703	-0.001	-0.018	-0.142	0.000
89	A	1658	ARG	1	0.735	0.870	2.536	-2.876	-1.202	0.461	-0.638	-1.497	-0.001
90	A	1659	GLU	-1	-0.799	-0.910	6.380	-1.681	-1.681	0.000	0.000	0.000	0.000
91	A	1660	GLY	0	-0.018	-0.013	8.637	0.343	0.343	0.000	0.000	0.000	0.000
92	A	1661	ILE	0	-0.035	-0.023	11.456	-0.097	-0.097	0.000	0.000	0.000	0.000
93	A	1662	ILE	0	-0.024	0.004	15.119	0.096	0.096	0.000	0.000	0.000	0.000
94	A	1663	THR	0	0.021	0.014	18.172	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	1664	ILE	0	-0.021	0.010	21.978	0.031	0.031	0.000	0.000	0.000	0.000
96	A	1665	GLU	-1	-0.829	-0.926	24.741	-0.185	-0.185	0.000	0.000	0.000	0.000
97	A	1666	SER	0	-0.112	-0.063	27.684	0.026	0.026	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1570:HIS)