FMO DATABASE

FMODB ID: Q131Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-836654.129495
FMO2-HF: Nuclear repulsion	791426.108372
FMO2-HF: Total energy	-45228.021123
FMO2-MP2: Total energy	-45360.392266

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.
-3.922	-2.43	0.01	-0.723	-0.779	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 : -0.004 / q_NPA : -0.019

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	0.041	0.018	3.844	-2.843	-1.351	0.010	-0.723	-0.779	0.004
4	A	1540	LYS	1	0.985	0.981	6.674	0.890	0.890	0.000	0.000	0.000	0.000
5	A	1541	VAL	0	-0.003	0.002	8.630	-0.037	-0.037	0.000	0.000	0.000	0.000
6	A	1542	ILE	0	-0.012	-0.005	11.926	0.010	0.010	0.000	0.000	0.000	0.000
7	A	1543	TYR	0	0.012	0.007	15.166	-0.041	-0.041	0.000	0.000	0.000	0.000
8	A	1544	VAL	0	0.019	0.004	18.119	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	1545	PRO	0	-0.013	-0.003	21.454	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	1546	ASN	0	0.074	0.042	24.494	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	1547	MET	0	0.016	0.009	26.935	0.010	0.010	0.000	0.000	0.000	0.000
12	A	1548	ALA	0	-0.004	0.020	30.667	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	1549	THR	0	-0.086	-0.057	29.146	0.011	0.011	0.000	0.000	0.000	0.000
14	A	1559	LYS	1	0.907	0.926	13.697	-1.284	-1.284	0.000	0.000	0.000	0.000
15	A	1560	TRP	0	0.063	0.025	11.302	-0.083	-0.083	0.000	0.000	0.000	0.000
16	A	1561	VAL	0	0.072	0.032	13.488	0.169	0.169	0.000	0.000	0.000	0.000
17	A	1562	TYR	0	0.001	0.000	15.371	0.015	0.015	0.000	0.000	0.000	0.000
18	A	1563	GLU	-1	-0.806	-0.880	10.570	2.082	2.082	0.000	0.000	0.000	0.000
19	A	1564	ASP	-1	-0.874	-0.927	10.367	2.246	2.246	0.000	0.000	0.000	0.000
20	A	1565	ALA	0	0.040	0.020	11.440	0.016	0.016	0.000	0.000	0.000	0.000
21	A	1566	ALA	0	-0.027	-0.016	12.516	-0.098	-0.098	0.000	0.000	0.000	0.000
22	A	1567	ARG	1	0.803	0.886	6.151	-3.366	-3.366	0.000	0.000	0.000	0.000
23	A	1568	ASN	0	0.015	0.004	9.470	0.025	0.025	0.000	0.000	0.000	0.000
24	A	1569	SER	0	-0.021	0.003	11.161	-0.275	-0.275	0.000	0.000	0.000	0.000
25	A	1570	SER	0	-0.040	-0.014	10.191	-0.135	-0.135	0.000	0.000	0.000	0.000
26	A	1571	ASN	0	0.032	0.005	7.028	-0.335	-0.335	0.000	0.000	0.000	0.000
27	A	1572	MET	0	0.037	0.022	10.421	-0.286	-0.286	0.000	0.000	0.000	0.000
28	A	1573	ILE	0	-0.032	-0.008	14.074	-0.145	-0.145	0.000	0.000	0.000	0.000
29	A	1574	LEU	0	-0.003	0.002	9.748	-0.110	-0.110	0.000	0.000	0.000	0.000
30	A	1575	HIS	0	0.027	0.008	12.718	-0.151	-0.151	0.000	0.000	0.000	0.000
31	A	1576	ASN	0	0.022	0.014	13.842	-0.089	-0.089	0.000	0.000	0.000	0.000
32	A	1577	LEU	0	-0.029	-0.017	15.680	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	1578	SER	0	-0.113	-0.061	14.267	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	1579	ASN	0	-0.015	-0.013	16.395	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	1580	ALA	0	-0.021	0.009	19.632	0.028	0.028	0.000	0.000	0.000	0.000
36	A	1581	PRO	0	-0.042	-0.008	21.864	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	1582	ILE	0	0.028	0.000	21.418	0.006	0.006	0.000	0.000	0.000	0.000
38	A	1583	ILE	0	-0.029	-0.008	25.406	0.003	0.003	0.000	0.000	0.000	0.000
39	A	1584	THR	0	0.024	0.009	28.323	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	1585	VAL	0	-0.042	-0.019	30.237	0.014	0.014	0.000	0.000	0.000	0.000
41	A	1586	ASP	-1	-0.801	-0.886	32.512	-0.147	-0.147	0.000	0.000	0.000	0.000
42	A	1587	ALA	0	0.009	-0.002	34.041	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	1588	LEU	0	-0.010	-0.010	32.185	0.009	0.009	0.000	0.000	0.000	0.000
44	A	1589	ARG	1	0.846	0.918	34.734	0.058	0.058	0.000	0.000	0.000	0.000
45	A	1590	ASP	-1	-0.790	-0.907	31.121	-0.119	-0.119	0.000	0.000	0.000	0.000
46	A	1591	GLU	-1	-0.772	-0.872	33.188	-0.060	-0.060	0.000	0.000	0.000	0.000
47	A	1592	THR	0	-0.024	-0.016	35.403	0.008	0.008	0.000	0.000	0.000	0.000
48	A	1593	LEU	0	-0.004	-0.019	28.473	0.005	0.005	0.000	0.000	0.000	0.000
49	A	1594	GLU	-1	-0.904	-0.936	29.974	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	1595	ILE	0	-0.008	-0.004	31.494	0.011	0.011	0.000	0.000	0.000	0.000
51	A	1596	ILE	0	-0.027	-0.005	30.754	0.011	0.011	0.000	0.000	0.000	0.000
52	A	1597	SER	0	-0.037	-0.008	27.337	0.008	0.008	0.000	0.000	0.000	0.000
53	A	1598	ILE	0	0.016	0.011	28.662	0.018	0.018	0.000	0.000	0.000	0.000
54	A	1599	THR	0	-0.064	-0.046	31.063	0.014	0.014	0.000	0.000	0.000	0.000
55	A	1600	SER	0	-0.019	-0.022	32.978	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	1601	LEU	0	0.037	0.005	30.997	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	1602	ALA	0	0.010	0.017	34.729	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	1603	GLN	0	-0.001	0.003	36.857	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	1604	LYS	1	0.931	0.989	39.375	0.007	0.007	0.000	0.000	0.000	0.000
60	A	1605	GLU	-1	-0.829	-0.934	40.353	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	1606	GLU	-1	-0.760	-0.848	40.936	0.007	0.007	0.000	0.000	0.000	0.000
62	A	1607	TRP	0	-0.009	0.009	33.648	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	1608	LEU	0	-0.007	-0.009	39.067	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	1609	ARG	1	0.840	0.905	41.372	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	1610	LYS	1	0.827	0.893	38.207	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	1611	VAL	0	0.034	0.025	36.966	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	1612	PHE	0	-0.053	-0.035	39.586	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	1613	GLY	0	0.059	0.055	42.796	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	1614	SER	0	-0.025	-0.031	43.911	0.002	0.002	0.000	0.000	0.000	0.000
70	A	1615	GLY	0	0.046	0.014	47.488	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	1616	ASN	0	-0.014	-0.010	47.407	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	1617	ASN	0	0.016	0.024	43.829	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	1618	SER	0	-0.073	-0.024	43.235	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	1619	THR	0	0.016	-0.007	39.144	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	1620	PRO	0	0.002	-0.008	41.899	0.005	0.005	0.000	0.000	0.000	0.000
76	A	1621	ARG	1	1.022	1.011	42.676	0.023	0.023	0.000	0.000	0.000	0.000
77	A	1622	SER	0	0.034	0.024	43.067	0.003	0.003	0.000	0.000	0.000	0.000
78	A	1623	PHE	0	0.014	0.019	36.208	0.002	0.002	0.000	0.000	0.000	0.000
79	A	1624	ALA	0	0.047	0.022	38.556	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	1625	THR	0	0.011	-0.023	38.382	0.005	0.005	0.000	0.000	0.000	0.000
81	A	1626	SER	0	-0.050	-0.016	38.038	0.004	0.004	0.000	0.000	0.000	0.000
82	A	1627	ILE	0	0.022	0.012	33.006	0.001	0.001	0.000	0.000	0.000	0.000
83	A	1628	TYR	0	0.003	-0.004	34.163	0.001	0.001	0.000	0.000	0.000	0.000
84	A	1629	ASN	0	0.015	-0.014	35.242	0.011	0.011	0.000	0.000	0.000	0.000
85	A	1630	ASN	0	-0.009	0.000	32.531	0.008	0.008	0.000	0.000	0.000	0.000
86	A	1631	LEU	0	0.054	0.033	29.302	0.000	0.000	0.000	0.000	0.000	0.000
87	A	1632	SER	0	0.007	0.000	31.088	0.011	0.011	0.000	0.000	0.000	0.000
88	A	1633	LYS	1	0.892	0.945	33.006	0.056	0.056	0.000	0.000	0.000	0.000
89	A	1634	GLU	-1	-0.800	-0.868	26.563	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	1635	ALA	0	0.027	0.010	28.964	0.011	0.011	0.000	0.000	0.000	0.000
91	A	1636	HIS	0	-0.062	-0.041	30.384	0.017	0.017	0.000	0.000	0.000	0.000
92	A	1637	LYS	1	0.797	0.897	27.590	0.035	0.035	0.000	0.000	0.000	0.000
93	A	1638	GLY	0	0.012	0.017	28.613	0.007	0.007	0.000	0.000	0.000	0.000
94	A	1639	ASN	0	-0.042	-0.027	24.128	0.038	0.038	0.000	0.000	0.000	0.000
95	A	1640	ARG	1	0.854	0.888	22.411	-0.164	-0.164	0.000	0.000	0.000	0.000
96	A	1641	TRP	0	-0.037	-0.018	18.426	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	1642	ALA	0	0.057	0.028	23.251	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	1643	ILE	0	-0.027	-0.008	19.746	0.002	0.002	0.000	0.000	0.000	0.000
99	A	1644	LEU	0	-0.005	-0.005	24.315	0.004	0.004	0.000	0.000	0.000	0.000
100	A	1645	TYR	0	-0.021	-0.023	25.223	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	1646	CYS	0	-0.024	-0.011	27.364	0.020	0.020	0.000	0.000	0.000	0.000
102	A	1647	HIS	0	0.091	0.041	29.605	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	1648	LYS	1	0.792	0.884	30.661	0.126	0.126	0.000	0.000	0.000	0.000
104	A	1649	THR	0	-0.019	-0.009	28.983	0.003	0.003	0.000	0.000	0.000	0.000
105	A	1650	GLY	0	0.015	0.019	26.840	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	1651	LYS	1	0.876	0.951	24.950	0.114	0.114	0.000	0.000	0.000	0.000
107	A	1652	SER	0	0.035	0.012	21.873	0.027	0.027	0.000	0.000	0.000	0.000
108	A	1653	SER	0	-0.041	-0.026	23.125	0.006	0.006	0.000	0.000	0.000	0.000
109	A	1654	VAL	0	0.012	0.016	19.505	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	1655	ILE	0	-0.016	-0.012	22.925	0.018	0.018	0.000	0.000	0.000	0.000
111	A	1656	ASP	-1	-0.772	-0.862	24.951	0.105	0.105	0.000	0.000	0.000	0.000
112	A	1657	LEU	0	-0.028	-0.021	25.841	0.003	0.003	0.000	0.000	0.000	0.000
113	A	1658	GLN	0	-0.008	-0.004	26.155	0.019	0.019	0.000	0.000	0.000	0.000
114	A	1659	ARG	1	0.813	0.931	25.867	-0.037	-0.037	0.000	0.000	0.000	0.000

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