FMO DATABASE

FMODB ID: ZV4VN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-663473.790789
FMO2-HF: Nuclear repulsion	626692.36056
FMO2-HF: Total energy	-36781.430229
FMO2-MP2: Total energy	-36888.452654

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.
-13.226	-7.436	1.378	-2.598	-4.57	-0.004

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 : 0.012 / q_NPA : -0.006

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	-0.730	-0.846	3.465	-4.143	-1.208	-0.020	-1.323	-1.592	0.002
4	A	1573	ALA	0	-0.069	-0.020	2.467	-1.012	-0.191	1.213	-0.707	-1.326	-0.003
5	A	1574	PRO	0	0.009	-0.003	4.067	0.976	0.989	0.000	-0.014	0.000	0.000
6	A	1575	GLY	0	0.022	0.022	5.600	0.031	0.031	0.000	0.000	0.000	0.000
7	A	1576	PRO	0	-0.039	-0.047	7.180	-0.262	-0.262	0.000	0.000	0.000	0.000
8	A	1577	LEU	0	-0.018	0.011	8.518	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	1578	VAL	0	-0.008	0.002	11.351	0.085	0.085	0.000	0.000	0.000	0.000
10	A	1579	PHE	0	0.015	0.001	13.730	-0.061	-0.061	0.000	0.000	0.000	0.000
11	A	1580	THR	0	0.003	-0.002	17.636	0.052	0.052	0.000	0.000	0.000	0.000
12	A	1581	ALA	0	0.013	0.006	21.145	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	1582	LEU	0	-0.063	-0.041	23.614	0.026	0.026	0.000	0.000	0.000	0.000
14	A	1583	SER	0	-0.038	-0.034	26.553	0.011	0.011	0.000	0.000	0.000	0.000
15	A	1584	PRO	0	0.041	0.012	27.306	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	1585	ASP	-1	-0.871	-0.908	27.430	-0.182	-0.182	0.000	0.000	0.000	0.000
17	A	1586	SER	0	-0.034	-0.020	24.845	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	1587	LEU	0	0.022	0.025	18.765	0.027	0.027	0.000	0.000	0.000	0.000
19	A	1588	GLN	0	-0.017	-0.010	19.801	0.001	0.001	0.000	0.000	0.000	0.000
20	A	1589	LEU	0	-0.021	0.005	13.239	0.012	0.012	0.000	0.000	0.000	0.000
21	A	1590	SER	0	-0.023	-0.043	15.550	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	1591	TRP	0	0.023	0.009	10.353	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	1592	GLU	-1	-0.819	-0.893	10.328	0.948	0.948	0.000	0.000	0.000	0.000
24	A	1593	ARG	1	0.858	0.914	10.013	-0.316	-0.316	0.000	0.000	0.000	0.000
25	A	1594	PRO	0	-0.017	-0.010	6.656	0.241	0.241	0.000	0.000	0.000	0.000
26	A	1595	ARG	1	0.840	0.904	6.739	-1.695	-1.695	0.000	0.000	0.000	0.000
27	A	1596	ARG	1	0.864	0.917	6.549	-1.414	-1.414	0.000	0.000	0.000	0.000
28	A	1597	PRO	0	0.027	0.021	7.623	-0.151	-0.151	0.000	0.000	0.000	0.000
29	A	1598	ASN	0	-0.052	-0.018	6.490	0.647	0.647	0.000	0.000	0.000	0.000
30	A	1599	GLY	0	0.075	0.037	10.434	-0.177	-0.177	0.000	0.000	0.000	0.000
31	A	1600	ASP	-1	-0.933	-0.963	13.455	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	1601	ILE	0	-0.019	-0.018	10.631	-0.089	-0.089	0.000	0.000	0.000	0.000
33	A	1602	VAL	0	-0.024	-0.025	14.570	0.069	0.069	0.000	0.000	0.000	0.000
34	A	1603	GLY	0	0.000	0.007	15.387	0.042	0.042	0.000	0.000	0.000	0.000
35	A	1604	TYR	0	-0.038	-0.023	10.291	-0.101	-0.101	0.000	0.000	0.000	0.000
36	A	1605	LEU	0	-0.047	-0.010	13.031	0.118	0.118	0.000	0.000	0.000	0.000
37	A	1606	VAL	0	0.041	0.018	12.969	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	1607	THR	0	-0.041	-0.022	13.923	0.051	0.051	0.000	0.000	0.000	0.000
39	A	1608	CYS	0	-0.013	0.007	14.848	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	1609	GLU	-1	-0.807	-0.891	15.322	-1.066	-1.066	0.000	0.000	0.000	0.000
41	A	1610	MET	0	0.046	0.024	18.381	0.000	0.000	0.000	0.000	0.000	0.000
42	A	1611	ALA	0	0.004	-0.017	17.019	-0.069	-0.069	0.000	0.000	0.000	0.000
43	A	1612	GLN	0	-0.091	-0.031	17.654	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	1613	GLY	0	0.023	0.018	19.501	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	1614	GLY	0	-0.021	-0.020	20.029	0.063	0.063	0.000	0.000	0.000	0.000
46	A	1615	GLY	0	-0.015	-0.001	22.215	0.047	0.047	0.000	0.000	0.000	0.000
47	A	1616	PRO	0	-0.029	-0.010	22.369	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	1617	ALA	0	0.041	0.015	18.797	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	1618	THR	0	-0.040	-0.014	19.957	0.063	0.063	0.000	0.000	0.000	0.000
50	A	1619	ALA	0	-0.019	-0.009	18.205	-0.066	-0.066	0.000	0.000	0.000	0.000
51	A	1620	PHE	0	0.014	-0.005	18.067	0.075	0.075	0.000	0.000	0.000	0.000
52	A	1621	ARG	1	0.951	0.976	17.751	0.354	0.354	0.000	0.000	0.000	0.000
53	A	1622	VAL	0	0.001	0.001	16.578	0.058	0.058	0.000	0.000	0.000	0.000
54	A	1623	ASP	-1	-0.882	-0.937	18.010	-0.355	-0.355	0.000	0.000	0.000	0.000
55	A	1624	GLY	0	0.006	0.003	19.135	0.040	0.040	0.000	0.000	0.000	0.000
56	A	1625	ASP	-1	-0.752	-0.853	14.513	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	1626	SER	0	-0.051	-0.054	16.028	0.051	0.051	0.000	0.000	0.000	0.000
58	A	1627	PRO	0	-0.043	-0.015	15.513	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	1628	GLU	-1	-0.766	-0.848	14.350	0.161	0.161	0.000	0.000	0.000	0.000
60	A	1629	SER	0	-0.028	0.022	14.945	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	1630	ARG	1	0.879	0.913	16.151	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	1631	LEU	0	-0.015	-0.006	18.001	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	1632	THR	0	-0.005	0.001	19.800	0.012	0.012	0.000	0.000	0.000	0.000
64	A	1633	VAL	0	-0.027	-0.014	19.106	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	1634	PRO	0	0.010	0.003	22.297	0.019	0.019	0.000	0.000	0.000	0.000
66	A	1635	GLY	0	0.001	0.000	24.872	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	1636	LEU	0	-0.051	-0.018	21.746	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	1637	SER	0	0.010	0.005	25.617	0.010	0.010	0.000	0.000	0.000	0.000
69	A	1638	GLU	-1	-0.792	-0.878	25.892	-0.129	-0.129	0.000	0.000	0.000	0.000
70	A	1639	ASN	0	-0.110	-0.077	26.551	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	1640	VAL	0	-0.033	-0.009	23.391	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	1641	PRO	0	-0.025	0.008	19.454	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	1642	TYR	0	0.028	-0.016	19.169	-0.068	-0.068	0.000	0.000	0.000	0.000
74	A	1643	LYS	1	0.801	0.888	12.340	1.497	1.497	0.000	0.000	0.000	0.000
75	A	1644	PHE	0	0.007	-0.009	13.839	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	1645	LYS	1	0.897	0.952	8.941	2.396	2.396	0.000	0.000	0.000	0.000
77	A	1646	VAL	0	-0.005	-0.006	9.662	0.143	0.143	0.000	0.000	0.000	0.000
78	A	1647	GLN	0	0.033	0.020	8.363	-0.508	-0.508	0.000	0.000	0.000	0.000
79	A	1648	ALA	0	0.049	0.022	8.633	0.307	0.307	0.000	0.000	0.000	0.000
80	A	1649	ARG	1	0.831	0.904	10.537	0.354	0.354	0.000	0.000	0.000	0.000
81	A	1650	THR	0	0.012	-0.007	11.684	0.094	0.094	0.000	0.000	0.000	0.000
82	A	1651	THR	0	-0.013	-0.018	14.514	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	1652	GLU	-1	-0.964	-0.971	15.300	-0.301	-0.301	0.000	0.000	0.000	0.000
84	A	1653	GLY	0	0.002	0.003	14.238	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	1654	PHE	0	-0.047	-0.011	10.721	0.119	0.119	0.000	0.000	0.000	0.000
86	A	1655	GLY	0	0.000	0.011	7.850	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	1656	PRO	0	-0.026	-0.021	2.748	-1.087	-0.249	0.126	-0.276	-0.688	-0.002
88	A	1657	GLU	-1	-0.853	-0.944	4.930	-3.941	-3.847	-0.001	-0.009	-0.084	0.000
89	A	1658	ARG	1	0.781	0.900	3.060	-2.765	-1.676	0.060	-0.269	-0.880	-0.001
90	A	1659	GLU	-1	-0.850	-0.936	6.306	-1.827	-1.827	0.000	0.000	0.000	0.000
91	A	1660	GLY	0	-0.019	-0.019	8.959	0.334	0.334	0.000	0.000	0.000	0.000
92	A	1661	ILE	0	-0.029	-0.019	11.680	-0.081	-0.081	0.000	0.000	0.000	0.000
93	A	1662	ILE	0	-0.013	0.007	15.170	0.099	0.099	0.000	0.000	0.000	0.000
94	A	1663	THR	0	0.017	0.017	18.131	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	1664	ILE	0	-0.015	0.013	21.808	0.037	0.037	0.000	0.000	0.000	0.000
96	A	1665	GLU	-1	-0.825	-0.917	24.484	-0.166	-0.166	0.000	0.000	0.000	0.000
97	A	1666	SER	0	-0.090	-0.056	27.557	0.023	0.023	0.000	0.000	0.000	0.000

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