FMO DATABASE

FMODB ID: ZYQYN

Calculation Name: 4OTM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OTM

Chain ID: A

ChEMBL ID:

UniProt ID: P15442

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	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	114
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-835017.829689
FMO2-HF: Nuclear repulsion	789790.56293
FMO2-HF: Total energy	-45227.266759
FMO2-MP2: Total energy	-45359.659616

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:1537:ASN)

Summations of interaction energy for fragment #1(A:1537:ASN)

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.
-3.66	-2.1	0.001	-0.745	-0.816	0.004

Interaction energy analysis for fragmet #1(A:1537:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.014

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	1539	GLN	0	0.016	0.015	3.820	-2.816	-1.256	0.001	-0.745	-0.816	0.004
4	A	1540	LYS	1	1.000	0.980	6.324	1.228	1.228	0.000	0.000	0.000	0.000
5	A	1541	VAL	0	0.003	0.018	8.361	-0.134	-0.134	0.000	0.000	0.000	0.000
6	A	1542	ILE	0	-0.012	-0.008	11.551	0.012	0.012	0.000	0.000	0.000	0.000
7	A	1543	TYR	0	-0.008	-0.003	14.679	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	1544	VAL	0	0.015	0.003	17.768	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	1545	PRO	0	-0.018	-0.002	20.997	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	1546	ASN	0	0.038	0.010	24.078	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	1547	MET	0	0.013	-0.009	26.543	0.014	0.014	0.000	0.000	0.000	0.000
12	A	1548	ALA	0	0.003	0.021	30.259	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	1549	THR	0	-0.046	-0.009	28.650	0.003	0.003	0.000	0.000	0.000	0.000
14	A	1559	LYS	1	1.003	0.994	14.538	-1.060	-1.060	0.000	0.000	0.000	0.000
15	A	1560	TRP	0	0.087	0.035	11.634	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	1561	VAL	0	0.059	0.021	13.359	0.150	0.150	0.000	0.000	0.000	0.000
17	A	1562	TYR	0	-0.029	-0.010	15.320	0.001	0.001	0.000	0.000	0.000	0.000
18	A	1563	GLU	-1	-0.953	-0.994	10.385	1.938	1.938	0.000	0.000	0.000	0.000
19	A	1564	ASP	-1	-0.893	-0.937	10.388	2.156	2.156	0.000	0.000	0.000	0.000
20	A	1565	ALA	0	0.019	0.015	11.457	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	1566	ALA	0	-0.025	-0.018	12.544	-0.111	-0.111	0.000	0.000	0.000	0.000
22	A	1567	ARG	1	0.875	0.933	5.941	-3.248	-3.248	0.000	0.000	0.000	0.000
23	A	1568	ASN	0	0.029	0.020	9.631	0.018	0.018	0.000	0.000	0.000	0.000
24	A	1569	SER	0	-0.012	0.003	11.524	-0.264	-0.264	0.000	0.000	0.000	0.000
25	A	1570	SER	0	-0.036	-0.017	10.551	-0.207	-0.207	0.000	0.000	0.000	0.000
26	A	1571	ASN	0	0.053	0.013	6.778	-0.627	-0.627	0.000	0.000	0.000	0.000
27	A	1572	MET	0	0.021	0.016	10.581	-0.230	-0.230	0.000	0.000	0.000	0.000
28	A	1573	ILE	0	-0.029	-0.008	14.133	-0.112	-0.112	0.000	0.000	0.000	0.000
29	A	1574	LEU	0	-0.005	0.009	9.105	-0.095	-0.095	0.000	0.000	0.000	0.000
30	A	1575	HIS	0	0.024	0.010	13.071	-0.107	-0.107	0.000	0.000	0.000	0.000
31	A	1576	ASN	0	0.004	0.001	14.210	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	1577	LEU	0	-0.036	-0.028	16.121	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	1578	SER	0	-0.112	-0.055	14.667	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	1579	ASN	0	0.008	0.008	16.822	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	1580	ALA	0	-0.045	-0.007	20.016	0.033	0.033	0.000	0.000	0.000	0.000
36	A	1581	PRO	0	-0.016	0.003	22.233	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	1582	ILE	0	0.023	-0.001	22.009	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	1583	ILE	0	-0.038	-0.019	25.779	0.009	0.009	0.000	0.000	0.000	0.000
39	A	1584	THR	0	0.016	0.012	28.877	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	1585	VAL	0	-0.018	-0.015	30.585	0.017	0.017	0.000	0.000	0.000	0.000
41	A	1586	ASP	-1	-0.902	-0.947	32.681	-0.179	-0.179	0.000	0.000	0.000	0.000
42	A	1587	ALA	0	-0.012	-0.024	34.215	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	1588	LEU	0	-0.019	-0.016	31.899	0.010	0.010	0.000	0.000	0.000	0.000
44	A	1589	ARG	1	0.939	0.988	34.440	0.077	0.077	0.000	0.000	0.000	0.000
45	A	1590	ASP	-1	-0.838	-0.910	32.962	-0.139	-0.139	0.000	0.000	0.000	0.000
46	A	1591	GLU	-1	-0.881	-0.959	33.364	-0.089	-0.089	0.000	0.000	0.000	0.000
47	A	1592	THR	0	-0.018	-0.015	35.513	0.007	0.007	0.000	0.000	0.000	0.000
48	A	1593	LEU	0	0.015	-0.001	27.957	0.002	0.002	0.000	0.000	0.000	0.000
49	A	1594	GLU	-1	-0.885	-0.933	30.366	-0.074	-0.074	0.000	0.000	0.000	0.000
50	A	1595	ILE	0	0.022	0.003	31.724	0.009	0.009	0.000	0.000	0.000	0.000
51	A	1596	ILE	0	-0.032	-0.011	30.616	0.009	0.009	0.000	0.000	0.000	0.000
52	A	1597	SER	0	-0.084	-0.027	27.341	0.005	0.005	0.000	0.000	0.000	0.000
53	A	1598	ILE	0	-0.027	-0.012	28.332	0.011	0.011	0.000	0.000	0.000	0.000
54	A	1599	THR	0	-0.083	-0.057	30.810	0.017	0.017	0.000	0.000	0.000	0.000
55	A	1600	SER	0	-0.052	-0.024	32.936	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	1601	LEU	0	0.052	0.010	31.333	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	1602	ALA	0	-0.006	0.013	34.898	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	1603	GLN	0	0.017	0.008	36.966	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	1604	LYS	1	0.977	0.993	39.702	0.027	0.027	0.000	0.000	0.000	0.000
60	A	1605	GLU	-1	-0.861	-0.946	40.687	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	1606	GLU	-1	-0.763	-0.841	41.014	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	1607	TRP	0	-0.001	0.007	33.919	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	1608	LEU	0	-0.005	-0.014	39.264	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	1609	ARG	1	0.813	0.889	41.642	0.015	0.015	0.000	0.000	0.000	0.000
65	A	1610	LYS	1	0.903	0.946	37.664	0.013	0.013	0.000	0.000	0.000	0.000
66	A	1611	VAL	0	-0.002	0.002	36.999	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	1612	PHE	0	-0.049	-0.042	39.650	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	1613	GLY	0	0.053	0.052	42.969	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	1614	SER	0	-0.019	-0.032	43.810	0.002	0.002	0.000	0.000	0.000	0.000
70	A	1615	GLY	0	0.026	0.007	47.350	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	1616	ASN	0	0.013	-0.008	48.640	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	1617	ASN	0	-0.030	-0.003	43.742	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	1618	SER	0	-0.084	-0.017	43.497	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	1619	THR	0	0.027	0.012	39.500	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	1620	PRO	0	0.006	-0.009	42.048	0.005	0.005	0.000	0.000	0.000	0.000
76	A	1621	ARG	1	1.044	1.016	42.779	0.041	0.041	0.000	0.000	0.000	0.000
77	A	1622	SER	0	0.027	0.018	43.360	0.002	0.002	0.000	0.000	0.000	0.000
78	A	1623	PHE	0	0.024	0.019	36.129	0.001	0.001	0.000	0.000	0.000	0.000
79	A	1624	ALA	0	0.049	0.028	38.767	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	1625	THR	0	-0.005	-0.016	38.536	0.003	0.003	0.000	0.000	0.000	0.000
81	A	1626	SER	0	-0.052	-0.027	38.018	0.002	0.002	0.000	0.000	0.000	0.000
82	A	1627	ILE	0	0.028	0.018	33.244	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	1628	TYR	0	0.020	0.002	34.290	0.000	0.000	0.000	0.000	0.000	0.000
84	A	1629	ASN	0	-0.006	-0.018	35.375	0.009	0.009	0.000	0.000	0.000	0.000
85	A	1630	ASN	0	-0.052	-0.025	32.354	0.002	0.002	0.000	0.000	0.000	0.000
86	A	1631	LEU	0	0.032	0.027	29.467	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	1632	SER	0	0.000	-0.003	31.173	0.009	0.009	0.000	0.000	0.000	0.000
88	A	1633	LYS	1	0.939	0.967	33.357	0.078	0.078	0.000	0.000	0.000	0.000
89	A	1634	GLU	-1	-0.797	-0.886	26.074	-0.081	-0.081	0.000	0.000	0.000	0.000
90	A	1635	ALA	0	0.023	0.006	29.033	0.009	0.009	0.000	0.000	0.000	0.000
91	A	1636	HIS	0	-0.063	-0.041	30.236	0.018	0.018	0.000	0.000	0.000	0.000
92	A	1637	LYS	1	0.811	0.926	27.706	0.083	0.083	0.000	0.000	0.000	0.000
93	A	1638	GLY	0	0.007	0.010	28.686	0.005	0.005	0.000	0.000	0.000	0.000
94	A	1639	ASN	0	-0.059	-0.030	24.561	0.033	0.033	0.000	0.000	0.000	0.000
95	A	1640	ARG	1	0.875	0.927	21.436	-0.092	-0.092	0.000	0.000	0.000	0.000
96	A	1641	TRP	0	-0.022	-0.003	19.239	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	1642	ALA	0	0.060	0.028	23.361	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	1643	ILE	0	-0.016	0.003	19.770	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	1644	LEU	0	-0.019	0.002	24.224	0.009	0.009	0.000	0.000	0.000	0.000
100	A	1645	TYR	0	-0.026	-0.018	25.527	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	1646	CYS	0	-0.020	-0.011	27.350	0.025	0.025	0.000	0.000	0.000	0.000
102	A	1647	HIS	0	0.100	0.035	29.595	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	1648	LYS	1	0.932	0.970	30.913	0.139	0.139	0.000	0.000	0.000	0.000
104	A	1649	THR	0	-0.042	-0.028	28.006	0.003	0.003	0.000	0.000	0.000	0.000
105	A	1650	GLY	0	0.029	0.031	27.047	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	1651	LYS	1	0.926	0.977	24.456	0.173	0.173	0.000	0.000	0.000	0.000
107	A	1652	SER	0	0.020	-0.005	21.951	0.031	0.031	0.000	0.000	0.000	0.000
108	A	1653	SER	0	-0.040	-0.021	22.804	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	1654	VAL	0	0.012	0.008	19.316	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1655	ILE	0	-0.002	-0.001	22.727	0.023	0.023	0.000	0.000	0.000	0.000
111	A	1656	ASP	-1	-0.827	-0.915	24.804	0.032	0.032	0.000	0.000	0.000	0.000
112	A	1657	LEU	0	-0.033	-0.031	25.731	0.003	0.003	0.000	0.000	0.000	0.000
113	A	1658	GLN	0	-0.013	-0.011	25.911	0.018	0.018	0.000	0.000	0.000	0.000
114	A	1659	ARG	1	0.932	0.994	25.825	0.022	0.022	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1537:ASN)