FMO DATABASE

FMODB ID: 49QLN

Calculation Name: 5F4Y-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F4Y

Chain ID: B

ChEMBL ID:

UniProt ID: Q13796

Base Structure: X-ray

Registration Date: 2023-06-22

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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1304424.677099
FMO2-HF: Nuclear repulsion	1243731.347981
FMO2-HF: Total energy	-60693.329118
FMO2-MP2: Total energy	-60871.052952

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(B:1426:SER)

Summations of interaction energy for fragment #1(B:1426:SER)

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.
-10.746	-6.866	5.162	-4.201	-4.842	-0.038

Interaction energy analysis for fragmet #1(B:1426:SER)

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 : -0.021

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	B	1428	LEU	0	0.038	0.012	3.807	-1.859	-0.473	-0.004	-0.609	-0.773	0.001
4	B	1429	ASP	-1	-0.869	-0.939	2.364	-12.530	-10.224	5.167	-3.545	-3.929	-0.039
5	B	1430	HIS	0	0.001	0.006	4.219	1.652	1.840	-0.001	-0.047	-0.140	0.000
6	B	1431	ASP	-1	-0.815	-0.893	5.809	-0.057	-0.057	0.000	0.000	0.000	0.000
7	B	1432	LEU	0	0.004	-0.007	7.445	0.585	0.585	0.000	0.000	0.000	0.000
8	B	1433	SER	0	-0.015	-0.003	7.651	0.510	0.510	0.000	0.000	0.000	0.000
9	B	1434	VAL	0	-0.054	-0.020	9.447	0.374	0.374	0.000	0.000	0.000	0.000
10	B	1435	LYS	1	0.854	0.907	11.917	1.205	1.205	0.000	0.000	0.000	0.000
11	B	1436	LYS	1	0.834	0.922	11.539	1.186	1.186	0.000	0.000	0.000	0.000
12	B	1437	GLN	0	-0.043	-0.026	13.883	0.099	0.099	0.000	0.000	0.000	0.000
13	B	1438	GLU	-1	-0.888	-0.955	15.812	-0.624	-0.624	0.000	0.000	0.000	0.000
14	B	1439	LEU	0	-0.031	-0.009	17.469	0.097	0.097	0.000	0.000	0.000	0.000
15	B	1440	ILE	0	0.015	0.007	16.233	0.080	0.080	0.000	0.000	0.000	0.000
16	B	1441	GLU	-1	-0.855	-0.918	19.363	-0.435	-0.435	0.000	0.000	0.000	0.000
17	B	1442	SER	0	-0.079	-0.042	21.804	0.067	0.067	0.000	0.000	0.000	0.000
18	B	1443	ILE	0	0.005	0.009	22.771	0.041	0.041	0.000	0.000	0.000	0.000
19	B	1444	SER	0	0.007	0.013	23.943	0.042	0.042	0.000	0.000	0.000	0.000
20	B	1445	ARG	1	0.942	0.955	24.656	0.340	0.340	0.000	0.000	0.000	0.000
21	B	1446	LYS	1	0.930	0.973	27.489	0.233	0.233	0.000	0.000	0.000	0.000
22	B	1447	LEU	0	0.009	0.001	26.833	0.019	0.019	0.000	0.000	0.000	0.000
23	B	1448	GLN	0	-0.058	-0.016	28.907	0.027	0.027	0.000	0.000	0.000	0.000
24	B	1449	VAL	0	0.030	0.013	32.190	0.011	0.011	0.000	0.000	0.000	0.000
25	B	1450	LEU	0	-0.032	-0.017	31.436	0.011	0.011	0.000	0.000	0.000	0.000
26	B	1451	ARG	1	0.807	0.905	31.496	0.214	0.214	0.000	0.000	0.000	0.000
27	B	1452	GLU	-1	-0.932	-0.970	35.266	-0.158	-0.158	0.000	0.000	0.000	0.000
28	B	1453	ALA	0	-0.024	-0.004	37.733	0.009	0.009	0.000	0.000	0.000	0.000
29	B	1454	ARG	1	0.869	0.914	36.119	0.160	0.160	0.000	0.000	0.000	0.000
30	B	1455	GLU	-1	-0.828	-0.927	38.370	-0.139	-0.139	0.000	0.000	0.000	0.000
31	B	1456	SER	0	-0.019	-0.002	41.993	0.007	0.007	0.000	0.000	0.000	0.000
32	B	1457	LEU	0	0.001	0.011	43.224	0.005	0.005	0.000	0.000	0.000	0.000
33	B	1458	LEU	0	-0.012	-0.014	43.654	0.005	0.005	0.000	0.000	0.000	0.000
34	B	1459	GLU	-1	-0.950	-0.959	46.818	-0.079	-0.079	0.000	0.000	0.000	0.000
35	B	1460	ASP	-1	-0.894	-0.947	47.792	-0.090	-0.090	0.000	0.000	0.000	0.000
36	B	1461	VAL	0	-0.038	-0.021	48.044	0.005	0.005	0.000	0.000	0.000	0.000
37	B	1462	GLN	0	0.013	0.026	50.757	0.004	0.004	0.000	0.000	0.000	0.000
38	B	1463	ALA	0	0.013	-0.003	52.868	0.004	0.004	0.000	0.000	0.000	0.000
39	B	1464	ASN	0	-0.003	-0.017	53.774	0.005	0.005	0.000	0.000	0.000	0.000
40	B	1465	THR	0	-0.055	-0.039	54.063	0.003	0.003	0.000	0.000	0.000	0.000
41	B	1466	VAL	0	-0.058	-0.033	56.634	0.003	0.003	0.000	0.000	0.000	0.000
42	B	1467	LEU	0	0.037	0.035	58.556	0.002	0.002	0.000	0.000	0.000	0.000
43	B	1468	GLY	0	0.032	-0.002	59.158	0.002	0.002	0.000	0.000	0.000	0.000
44	B	1469	ALA	0	-0.031	-0.021	60.616	0.002	0.002	0.000	0.000	0.000	0.000
45	B	1470	GLU	-1	-0.944	-0.961	62.961	-0.052	-0.052	0.000	0.000	0.000	0.000
46	B	1471	VAL	0	0.030	0.006	62.906	0.002	0.002	0.000	0.000	0.000	0.000
47	B	1472	GLU	-1	-0.917	-0.948	64.371	-0.051	-0.051	0.000	0.000	0.000	0.000
48	B	1473	ALA	0	-0.049	-0.035	66.288	0.002	0.002	0.000	0.000	0.000	0.000
49	B	1474	ILE	0	0.022	0.014	67.298	0.002	0.002	0.000	0.000	0.000	0.000
50	B	1475	VAL	0	0.006	0.003	67.851	0.002	0.002	0.000	0.000	0.000	0.000
51	B	1476	LYS	1	0.790	0.877	68.008	0.050	0.050	0.000	0.000	0.000	0.000
52	B	1477	GLY	0	-0.016	0.009	72.137	0.001	0.001	0.000	0.000	0.000	0.000
53	B	1478	VAL	0	-0.038	-0.013	73.592	0.001	0.001	0.000	0.000	0.000	0.000
54	B	1479	CYS	0	-0.034	0.000	73.175	0.001	0.001	0.000	0.000	0.000	0.000
55	B	1480	LYS	1	0.789	0.881	75.257	0.038	0.038	0.000	0.000	0.000	0.000
56	B	1481	PRO	0	0.055	0.019	74.916	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	1482	SER	0	0.003	-0.001	73.826	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	1483	GLU	-1	-0.778	-0.836	73.394	-0.039	-0.039	0.000	0.000	0.000	0.000
59	B	1484	PHE	0	0.077	0.028	68.090	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	1485	ASP	-1	-0.815	-0.880	69.230	-0.048	-0.048	0.000	0.000	0.000	0.000
61	B	1486	LYS	1	0.884	0.932	68.319	0.040	0.040	0.000	0.000	0.000	0.000
62	B	1487	PHE	0	0.073	0.043	64.472	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	1488	ARG	1	0.840	0.892	64.752	0.047	0.047	0.000	0.000	0.000	0.000
64	B	1489	MET	0	-0.048	-0.033	63.772	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	1490	PHE	0	0.019	0.017	59.800	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	1491	ILE	0	0.042	0.025	59.848	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	1492	GLY	0	-0.010	0.004	59.089	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	1493	ASP	-1	-0.801	-0.892	58.330	-0.060	-0.060	0.000	0.000	0.000	0.000
69	B	1494	LEU	0	-0.018	0.000	55.290	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	1495	ASP	-1	-0.738	-0.849	52.866	-0.075	-0.075	0.000	0.000	0.000	0.000
71	B	1496	LYS	1	0.764	0.868	52.487	0.066	0.066	0.000	0.000	0.000	0.000
72	B	1497	VAL	0	0.022	0.008	52.825	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	1498	VAL	0	0.011	0.012	49.263	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	1499	ASN	0	0.021	0.001	48.343	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	1500	LEU	0	-0.029	-0.014	47.819	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	1501	LEU	0	-0.004	-0.004	47.291	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	1502	LEU	0	0.012	0.006	44.013	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	1503	SER	0	-0.035	-0.009	43.828	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	1504	LEU	0	-0.060	-0.019	44.146	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	1505	SER	0	-0.081	-0.034	41.285	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	1538	ILE	0	0.047	0.004	46.782	0.001	0.001	0.000	0.000	0.000	0.000
82	B	1539	GLN	0	-0.014	-0.003	48.600	0.001	0.001	0.000	0.000	0.000	0.000
83	B	1540	GLN	0	0.021	0.009	49.403	0.000	0.000	0.000	0.000	0.000	0.000
84	B	1541	HIS	0	0.012	0.005	45.728	0.004	0.004	0.000	0.000	0.000	0.000
85	B	1542	GLU	-1	-0.905	-0.952	49.649	-0.069	-0.069	0.000	0.000	0.000	0.000
86	B	1543	ASP	-1	-0.838	-0.921	52.823	-0.065	-0.065	0.000	0.000	0.000	0.000
87	B	1544	ALA	0	-0.010	-0.008	50.921	0.001	0.001	0.000	0.000	0.000	0.000
88	B	1545	LYS	1	0.845	0.916	49.652	0.075	0.075	0.000	0.000	0.000	0.000
89	B	1546	GLU	-1	-0.894	-0.938	53.377	-0.054	-0.054	0.000	0.000	0.000	0.000
90	B	1547	LEU	0	-0.033	-0.018	55.819	0.002	0.002	0.000	0.000	0.000	0.000
91	B	1548	LYS	1	0.847	0.915	52.548	0.073	0.073	0.000	0.000	0.000	0.000
92	B	1549	GLU	-1	-0.840	-0.911	55.592	-0.060	-0.060	0.000	0.000	0.000	0.000
93	B	1550	ASN	0	-0.071	-0.054	58.162	0.003	0.003	0.000	0.000	0.000	0.000
94	B	1551	LEU	0	-0.032	0.001	55.921	0.002	0.002	0.000	0.000	0.000	0.000
95	B	1552	ASP	-1	-0.762	-0.870	56.829	-0.067	-0.067	0.000	0.000	0.000	0.000
96	B	1553	ARG	1	0.823	0.897	59.919	0.056	0.056	0.000	0.000	0.000	0.000
97	B	1554	ARG	1	0.769	0.873	62.513	0.056	0.056	0.000	0.000	0.000	0.000
98	B	1555	GLU	-1	-0.779	-0.848	59.889	-0.056	-0.056	0.000	0.000	0.000	0.000
99	B	1556	ARG	1	0.777	0.863	62.116	0.056	0.056	0.000	0.000	0.000	0.000
100	B	1557	ILE	0	0.009	0.015	65.212	0.002	0.002	0.000	0.000	0.000	0.000
101	B	1558	VAL	0	-0.048	-0.029	65.191	0.002	0.002	0.000	0.000	0.000	0.000
102	B	1559	PHE	0	0.031	0.010	65.066	0.001	0.001	0.000	0.000	0.000	0.000
103	B	1560	ASP	-1	-0.877	-0.943	67.027	-0.044	-0.044	0.000	0.000	0.000	0.000
104	B	1561	ILE	0	-0.124	-0.069	70.193	0.002	0.002	0.000	0.000	0.000	0.000
105	B	1562	LEU	0	0.002	0.003	66.736	0.001	0.001	0.000	0.000	0.000	0.000
106	B	1563	ALA	0	0.017	0.001	69.833	0.001	0.001	0.000	0.000	0.000	0.000
107	B	1564	ASN	0	-0.134	-0.052	71.401	0.002	0.002	0.000	0.000	0.000	0.000
108	B	1565	TYR	0	-0.059	-0.060	73.923	0.002	0.002	0.000	0.000	0.000	0.000
109	B	1566	LEU	0	-0.036	-0.013	68.465	0.000	0.000	0.000	0.000	0.000	0.000
110	B	1567	SER	0	0.007	0.008	70.992	0.000	0.000	0.000	0.000	0.000	0.000
111	B	1568	GLU	-1	-0.918	-0.980	67.620	-0.048	-0.048	0.000	0.000	0.000	0.000
112	B	1569	GLU	-1	-0.909	-0.943	66.359	-0.049	-0.049	0.000	0.000	0.000	0.000
113	B	1570	SER	0	0.037	0.011	65.845	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	1571	LEU	0	-0.068	-0.014	66.218	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	1572	ALA	0	0.032	0.012	63.063	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	1573	ASP	-1	-0.854	-0.930	61.783	-0.058	-0.058	0.000	0.000	0.000	0.000
117	B	1574	TYR	0	-0.081	-0.072	61.224	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	1575	GLU	-1	-0.820	-0.911	60.725	-0.057	-0.057	0.000	0.000	0.000	0.000
119	B	1576	HIS	0	-0.036	-0.013	55.779	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	1577	PHE	0	0.010	0.028	56.602	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	1578	VAL	0	0.035	0.011	56.577	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	1579	LYS	1	0.944	0.977	52.876	0.072	0.072	0.000	0.000	0.000	0.000
123	B	1580	MET	0	-0.009	-0.003	51.791	-0.005	-0.005	0.000	0.000	0.000	0.000
124	B	1581	LYS	1	0.814	0.900	51.651	0.067	0.067	0.000	0.000	0.000	0.000
125	B	1582	SER	0	-0.051	-0.029	51.881	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	1583	ALA	0	-0.004	-0.011	48.898	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	1584	LEU	0	0.050	0.023	47.202	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	1585	ILE	0	-0.007	0.006	46.204	-0.005	-0.005	0.000	0.000	0.000	0.000
129	B	1586	ILE	0	-0.016	-0.013	44.325	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	1587	GLU	-1	-0.919	-0.956	42.510	-0.121	-0.121	0.000	0.000	0.000	0.000
131	B	1588	GLN	0	-0.041	-0.036	41.418	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	1589	ARG	1	0.798	0.878	38.425	0.131	0.131	0.000	0.000	0.000	0.000
133	B	1590	GLU	-1	-0.842	-0.920	38.797	-0.144	-0.144	0.000	0.000	0.000	0.000
134	B	1591	LEU	0	-0.057	-0.025	36.968	-0.013	-0.013	0.000	0.000	0.000	0.000
135	B	1592	GLU	-1	-0.878	-0.927	35.939	-0.139	-0.139	0.000	0.000	0.000	0.000
136	B	1593	ASP	-1	-0.812	-0.882	35.100	-0.160	-0.160	0.000	0.000	0.000	0.000
137	B	1594	LYS	1	0.801	0.882	32.680	0.141	0.141	0.000	0.000	0.000	0.000
138	B	1595	ILE	0	-0.041	-0.016	31.227	-0.018	-0.018	0.000	0.000	0.000	0.000
139	B	1596	HIS	0	-0.037	-0.023	30.466	-0.010	-0.010	0.000	0.000	0.000	0.000
140	B	1597	LEU	0	0.005	0.005	27.843	-0.017	-0.017	0.000	0.000	0.000	0.000
141	B	1598	GLY	0	0.021	0.005	26.616	-0.024	-0.024	0.000	0.000	0.000	0.000
142	B	1599	GLU	-1	-0.802	-0.903	25.559	-0.250	-0.250	0.000	0.000	0.000	0.000
143	B	1600	GLU	-1	-0.842	-0.913	25.384	-0.280	-0.280	0.000	0.000	0.000	0.000
144	B	1601	GLN	0	-0.051	-0.024	22.807	-0.034	-0.034	0.000	0.000	0.000	0.000
145	B	1602	LEU	0	-0.018	-0.008	21.171	-0.053	-0.053	0.000	0.000	0.000	0.000
146	B	1603	LYS	1	0.798	0.889	20.707	0.332	0.332	0.000	0.000	0.000	0.000
147	B	1604	CYS	0	-0.024	-0.011	18.206	-0.012	-0.012	0.000	0.000	0.000	0.000
148	B	1605	LEU	0	-0.018	-0.007	16.789	-0.067	-0.067	0.000	0.000	0.000	0.000
149	B	1606	LEU	0	-0.010	0.004	15.825	-0.105	-0.105	0.000	0.000	0.000	0.000
150	B	1607	ASP	-1	-0.871	-0.920	14.165	-0.626	-0.626	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1426:SER)