FMO DATABASE

FMODB ID: 6Y1YZ

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	OptH
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	-662833.59059
FMO2-HF: Nuclear repulsion	626052.647765
FMO2-HF: Total energy	-36780.942826
FMO2-MP2: Total energy	-36887.94126

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.
-15.447	-9.862	1.275	-2.514	-4.349	-0.005

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 : 0.015 / q_NPA : -0.004

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	-0.762	-0.866	3.412	-4.818	-1.733	-0.019	-1.377	-1.690	0.002
4	A	1573	ALA	0	-0.058	-0.015	2.452	-1.093	-0.231	1.172	-0.709	-1.325	-0.004
5	A	1574	PRO	0	0.002	-0.006	4.030	1.132	1.143	0.000	-0.013	0.001	0.000
6	A	1575	GLY	0	0.006	0.009	5.622	-0.073	-0.073	0.000	0.000	0.000	0.000
7	A	1576	PRO	0	-0.051	-0.056	7.054	-0.293	-0.293	0.000	0.000	0.000	0.000
8	A	1577	LEU	0	-0.004	0.018	8.511	0.015	0.015	0.000	0.000	0.000	0.000
9	A	1578	VAL	0	0.002	0.007	11.353	0.092	0.092	0.000	0.000	0.000	0.000
10	A	1579	PHE	0	0.000	-0.004	13.873	-0.059	-0.059	0.000	0.000	0.000	0.000
11	A	1580	THR	0	0.011	-0.001	17.635	0.058	0.058	0.000	0.000	0.000	0.000
12	A	1581	ALA	0	0.010	0.004	21.145	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	1582	LEU	0	-0.061	-0.036	23.613	0.029	0.029	0.000	0.000	0.000	0.000
14	A	1583	SER	0	-0.006	0.004	26.558	0.012	0.012	0.000	0.000	0.000	0.000
15	A	1584	PRO	0	0.050	0.018	27.308	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	1585	ASP	-1	-0.916	-0.957	27.382	-0.227	-0.227	0.000	0.000	0.000	0.000
17	A	1586	SER	0	-0.027	-0.016	24.867	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	1587	LEU	0	0.022	0.024	18.842	0.028	0.028	0.000	0.000	0.000	0.000
19	A	1588	GLN	0	-0.008	-0.006	19.697	0.000	0.000	0.000	0.000	0.000	0.000
20	A	1589	LEU	0	-0.021	0.007	13.336	0.010	0.010	0.000	0.000	0.000	0.000
21	A	1590	SER	0	0.026	-0.006	15.566	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	1591	TRP	0	0.004	0.000	10.345	-0.054	-0.054	0.000	0.000	0.000	0.000
23	A	1592	GLU	-1	-0.907	-0.945	10.706	0.665	0.665	0.000	0.000	0.000	0.000
24	A	1593	ARG	1	0.886	0.941	10.039	-0.298	-0.298	0.000	0.000	0.000	0.000
25	A	1594	PRO	0	-0.014	-0.005	6.677	0.252	0.252	0.000	0.000	0.000	0.000
26	A	1595	ARG	1	0.949	0.970	6.403	-2.519	-2.519	0.000	0.000	0.000	0.000
27	A	1596	ARG	1	0.897	0.941	6.950	-1.732	-1.732	0.000	0.000	0.000	0.000
28	A	1597	PRO	0	0.029	0.024	7.607	-0.131	-0.131	0.000	0.000	0.000	0.000
29	A	1598	ASN	0	-0.054	-0.024	6.500	0.649	0.649	0.000	0.000	0.000	0.000
30	A	1599	GLY	0	0.079	0.042	10.411	-0.178	-0.178	0.000	0.000	0.000	0.000
31	A	1600	ASP	-1	-0.928	-0.963	13.456	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	1601	ILE	0	-0.022	-0.022	10.558	-0.100	-0.100	0.000	0.000	0.000	0.000
33	A	1602	VAL	0	-0.028	-0.023	14.556	0.071	0.071	0.000	0.000	0.000	0.000
34	A	1603	GLY	0	0.004	0.009	15.368	0.045	0.045	0.000	0.000	0.000	0.000
35	A	1604	TYR	0	-0.029	-0.016	10.323	-0.127	-0.127	0.000	0.000	0.000	0.000
36	A	1605	LEU	0	-0.043	-0.011	13.005	0.134	0.134	0.000	0.000	0.000	0.000
37	A	1606	VAL	0	0.043	0.025	12.773	-0.167	-0.167	0.000	0.000	0.000	0.000
38	A	1607	THR	0	-0.078	-0.044	13.716	0.090	0.090	0.000	0.000	0.000	0.000
39	A	1608	CYS	0	-0.002	0.019	14.602	-0.066	-0.066	0.000	0.000	0.000	0.000
40	A	1609	GLU	-1	-0.860	-0.930	15.488	-1.114	-1.114	0.000	0.000	0.000	0.000
41	A	1610	MET	0	0.041	0.027	18.128	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	1611	ALA	0	0.003	-0.017	16.963	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	1612	GLN	0	-0.099	-0.038	17.549	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	1613	GLY	0	0.012	0.014	19.384	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	1614	GLY	0	-0.007	-0.013	19.914	0.067	0.067	0.000	0.000	0.000	0.000
46	A	1615	GLY	0	-0.015	-0.001	22.089	0.052	0.052	0.000	0.000	0.000	0.000
47	A	1616	PRO	0	-0.028	-0.009	22.165	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	1617	ALA	0	0.049	0.018	18.635	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	1618	THR	0	-0.041	-0.016	19.718	0.074	0.074	0.000	0.000	0.000	0.000
50	A	1619	ALA	0	-0.007	0.000	18.002	-0.075	-0.075	0.000	0.000	0.000	0.000
51	A	1620	PHE	0	0.002	-0.008	17.860	0.087	0.087	0.000	0.000	0.000	0.000
52	A	1621	ARG	1	0.930	0.960	17.565	0.412	0.412	0.000	0.000	0.000	0.000
53	A	1622	VAL	0	0.007	0.002	16.590	0.062	0.062	0.000	0.000	0.000	0.000
54	A	1623	ASP	-1	-0.928	-0.955	17.982	-0.355	-0.355	0.000	0.000	0.000	0.000
55	A	1624	GLY	0	0.034	0.016	19.186	0.040	0.040	0.000	0.000	0.000	0.000
56	A	1625	ASP	-1	-0.766	-0.877	14.564	-0.195	-0.195	0.000	0.000	0.000	0.000
57	A	1626	SER	0	-0.045	-0.035	15.986	0.063	0.063	0.000	0.000	0.000	0.000
58	A	1627	PRO	0	-0.060	-0.024	15.469	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	1628	GLU	-1	-0.839	-0.916	14.373	0.136	0.136	0.000	0.000	0.000	0.000
60	A	1629	SER	0	-0.055	-0.015	15.026	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	1630	ARG	1	0.920	0.949	16.175	0.038	0.038	0.000	0.000	0.000	0.000
62	A	1631	LEU	0	-0.015	-0.004	18.027	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	1632	THR	0	-0.008	0.001	19.826	0.008	0.008	0.000	0.000	0.000	0.000
64	A	1633	VAL	0	-0.040	-0.018	18.942	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	1634	PRO	0	0.008	0.003	22.319	0.021	0.021	0.000	0.000	0.000	0.000
66	A	1635	GLY	0	0.004	-0.001	24.688	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	1636	LEU	0	-0.049	-0.020	21.790	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	1637	SER	0	0.015	0.016	25.502	0.013	0.013	0.000	0.000	0.000	0.000
69	A	1638	GLU	-1	-0.802	-0.891	25.893	-0.175	-0.175	0.000	0.000	0.000	0.000
70	A	1639	ASN	0	-0.105	-0.067	26.576	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	1640	VAL	0	-0.021	-0.003	23.053	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	1641	PRO	0	-0.017	0.008	19.370	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	1642	TYR	0	0.018	-0.023	18.843	-0.069	-0.069	0.000	0.000	0.000	0.000
74	A	1643	LYS	1	0.918	0.957	11.992	1.629	1.629	0.000	0.000	0.000	0.000
75	A	1644	PHE	0	0.011	-0.006	13.800	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	1645	LYS	1	0.968	0.990	8.794	2.391	2.391	0.000	0.000	0.000	0.000
77	A	1646	VAL	0	-0.008	-0.007	9.402	0.191	0.191	0.000	0.000	0.000	0.000
78	A	1647	GLN	0	0.018	0.009	8.091	-0.602	-0.602	0.000	0.000	0.000	0.000
79	A	1648	ALA	0	0.051	0.025	8.620	0.349	0.349	0.000	0.000	0.000	0.000
80	A	1649	ARG	1	0.847	0.914	10.517	0.472	0.472	0.000	0.000	0.000	0.000
81	A	1650	THR	0	0.004	-0.007	11.727	0.143	0.143	0.000	0.000	0.000	0.000
82	A	1651	THR	0	-0.022	-0.025	14.516	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	1652	GLU	-1	-0.943	-0.960	15.337	-0.289	-0.289	0.000	0.000	0.000	0.000
84	A	1653	GLY	0	0.001	0.002	14.293	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	1654	PHE	0	-0.060	-0.020	10.686	0.142	0.142	0.000	0.000	0.000	0.000
86	A	1655	GLY	0	-0.001	0.013	7.853	0.027	0.027	0.000	0.000	0.000	0.000
87	A	1656	PRO	0	-0.015	-0.015	2.767	-1.128	-0.309	0.119	-0.276	-0.662	-0.002
88	A	1657	GLU	-1	-0.906	-0.971	4.903	-4.432	-4.345	-0.001	-0.013	-0.073	0.000
89	A	1658	ARG	1	0.814	0.918	3.963	-2.230	-1.509	0.004	-0.126	-0.600	-0.001
90	A	1659	GLU	-1	-0.894	-0.963	6.328	-2.156	-2.156	0.000	0.000	0.000	0.000
91	A	1660	GLY	0	-0.022	-0.020	8.858	0.320	0.320	0.000	0.000	0.000	0.000
92	A	1661	ILE	0	-0.027	-0.020	11.675	-0.067	-0.067	0.000	0.000	0.000	0.000
93	A	1662	ILE	0	-0.010	0.011	15.161	0.102	0.102	0.000	0.000	0.000	0.000
94	A	1663	THR	0	0.029	0.014	18.123	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	1664	ILE	0	-0.013	0.014	21.798	0.035	0.035	0.000	0.000	0.000	0.000
96	A	1665	GLU	-1	-0.880	-0.947	24.477	-0.196	-0.196	0.000	0.000	0.000	0.000
97	A	1666	SER	0	-0.072	-0.034	27.545	0.025	0.025	0.000	0.000	0.000	0.000

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