FMO DATABASE

FMODB ID: R5J58

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

Total energy (hartree)

FMO2-HF: Electronic energy	-835567.753209
FMO2-HF: Nuclear repulsion	790339.922293
FMO2-HF: Total energy	-45227.830916
FMO2-MP2: Total energy	-45360.209321

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.
-3.689	-2.12	-0.002	-0.752	-0.815	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 : -0.006 / q_NPA : -0.018

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

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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	0.040	0.024	3.820	-2.626	-1.057	-0.002	-0.752	-0.815	0.004
4	A	1540	LYS	1	0.994	0.983	6.357	0.999	0.999	0.000	0.000	0.000	0.000
5	A	1541	VAL	0	0.009	0.015	8.403	-0.119	-0.119	0.000	0.000	0.000	0.000
6	A	1542	ILE	0	-0.018	-0.012	11.599	0.004	0.004	0.000	0.000	0.000	0.000
7	A	1543	TYR	0	-0.004	0.000	14.725	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	1544	VAL	0	0.021	0.005	17.818	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	1545	PRO	0	-0.009	0.002	21.044	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	1546	ASN	0	0.058	0.028	24.129	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	1547	MET	0	0.010	0.002	26.753	0.012	0.012	0.000	0.000	0.000	0.000
12	A	1548	ALA	0	-0.007	0.017	30.310	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	1549	THR	0	-0.060	-0.037	29.049	0.011	0.011	0.000	0.000	0.000	0.000
14	A	1559	LYS	1	0.914	0.929	13.660	-1.250	-1.250	0.000	0.000	0.000	0.000
15	A	1560	TRP	0	0.079	0.034	11.327	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	1561	VAL	0	0.067	0.023	13.493	0.149	0.149	0.000	0.000	0.000	0.000
17	A	1562	TYR	0	-0.024	-0.009	15.420	0.015	0.015	0.000	0.000	0.000	0.000
18	A	1563	GLU	-1	-0.812	-0.887	10.415	2.091	2.091	0.000	0.000	0.000	0.000
19	A	1564	ASP	-1	-0.886	-0.935	10.478	2.091	2.091	0.000	0.000	0.000	0.000
20	A	1565	ALA	0	0.041	0.021	11.551	0.000	0.000	0.000	0.000	0.000	0.000
21	A	1566	ALA	0	-0.033	-0.018	12.559	-0.095	-0.095	0.000	0.000	0.000	0.000
22	A	1567	ARG	1	0.810	0.877	6.050	-3.260	-3.260	0.000	0.000	0.000	0.000
23	A	1568	ASN	0	0.006	0.014	9.638	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	1569	SER	0	-0.015	0.005	11.517	-0.257	-0.257	0.000	0.000	0.000	0.000
25	A	1570	SER	0	-0.044	-0.019	10.483	-0.152	-0.152	0.000	0.000	0.000	0.000
26	A	1571	ASN	0	0.051	0.011	6.927	-0.432	-0.432	0.000	0.000	0.000	0.000
27	A	1572	MET	0	0.030	0.024	10.778	-0.247	-0.247	0.000	0.000	0.000	0.000
28	A	1573	ILE	0	-0.023	-0.008	14.341	-0.128	-0.128	0.000	0.000	0.000	0.000
29	A	1574	LEU	0	-0.004	0.013	10.151	-0.102	-0.102	0.000	0.000	0.000	0.000
30	A	1575	HIS	0	0.030	0.007	13.252	-0.128	-0.128	0.000	0.000	0.000	0.000
31	A	1576	ASN	0	0.008	-0.008	14.354	-0.079	-0.079	0.000	0.000	0.000	0.000
32	A	1577	LEU	0	-0.029	-0.017	16.188	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	1578	SER	0	-0.104	-0.047	14.767	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	1579	ASN	0	-0.020	-0.010	16.918	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	1580	ALA	0	-0.044	-0.004	20.112	0.026	0.026	0.000	0.000	0.000	0.000
36	A	1581	PRO	0	-0.019	0.005	22.352	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	1582	ILE	0	0.034	-0.001	21.924	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1583	ILE	0	-0.052	-0.023	25.869	0.005	0.005	0.000	0.000	0.000	0.000
39	A	1584	THR	0	0.040	0.020	28.972	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	1585	VAL	0	-0.042	-0.021	30.663	0.014	0.014	0.000	0.000	0.000	0.000
41	A	1586	ASP	-1	-0.828	-0.905	32.680	-0.150	-0.150	0.000	0.000	0.000	0.000
42	A	1587	ALA	0	-0.005	-0.018	34.211	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	1588	LEU	0	-0.021	-0.012	31.901	0.010	0.010	0.000	0.000	0.000	0.000
44	A	1589	ARG	1	0.892	0.945	34.434	0.058	0.058	0.000	0.000	0.000	0.000
45	A	1590	ASP	-1	-0.854	-0.924	31.870	-0.114	-0.114	0.000	0.000	0.000	0.000
46	A	1591	GLU	-1	-0.811	-0.906	33.357	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	1592	THR	0	-0.015	-0.013	35.508	0.006	0.006	0.000	0.000	0.000	0.000
48	A	1593	LEU	0	0.014	-0.004	28.102	0.004	0.004	0.000	0.000	0.000	0.000
49	A	1594	GLU	-1	-0.892	-0.932	30.207	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	1595	ILE	0	-0.005	-0.001	31.721	0.010	0.010	0.000	0.000	0.000	0.000
51	A	1596	ILE	0	-0.019	-0.012	30.696	0.010	0.010	0.000	0.000	0.000	0.000
52	A	1597	SER	0	-0.065	-0.021	27.360	0.007	0.007	0.000	0.000	0.000	0.000
53	A	1598	ILE	0	-0.018	-0.005	28.333	0.015	0.015	0.000	0.000	0.000	0.000
54	A	1599	THR	0	-0.052	-0.039	30.810	0.014	0.014	0.000	0.000	0.000	0.000
55	A	1600	SER	0	-0.063	-0.048	33.000	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	1601	LEU	0	0.038	0.007	31.384	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	1602	ALA	0	0.002	0.018	35.096	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	1603	GLN	0	0.013	0.007	37.157	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	1604	LYS	1	0.948	0.987	39.888	0.009	0.009	0.000	0.000	0.000	0.000
60	A	1605	GLU	-1	-0.852	-0.945	40.878	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	1606	GLU	-1	-0.768	-0.843	40.938	0.004	0.004	0.000	0.000	0.000	0.000
62	A	1607	TRP	0	0.005	0.012	33.963	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	1608	LEU	0	0.013	-0.007	39.268	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	1609	ARG	1	0.848	0.915	41.662	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	1610	LYS	1	0.853	0.906	37.823	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	1611	VAL	0	0.017	0.015	36.951	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	1612	PHE	0	-0.069	-0.046	39.650	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	1613	GLY	0	0.062	0.059	42.957	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	1614	SER	0	-0.024	-0.035	43.808	0.001	0.001	0.000	0.000	0.000	0.000
70	A	1615	GLY	0	0.036	0.013	47.347	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	1616	ASN	0	-0.005	-0.008	47.641	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	1617	ASN	0	-0.007	0.006	43.827	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	1618	SER	0	-0.081	-0.023	43.492	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	1619	THR	0	0.005	-0.007	39.359	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	1620	PRO	0	0.010	-0.006	42.023	0.005	0.005	0.000	0.000	0.000	0.000
76	A	1621	ARG	1	1.036	1.015	42.781	0.026	0.026	0.000	0.000	0.000	0.000
77	A	1622	SER	0	0.029	0.022	43.496	0.003	0.003	0.000	0.000	0.000	0.000
78	A	1623	PHE	0	0.022	0.017	36.279	0.001	0.001	0.000	0.000	0.000	0.000
79	A	1624	ALA	0	0.044	0.024	38.776	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	1625	THR	0	0.010	-0.022	38.680	0.004	0.004	0.000	0.000	0.000	0.000
81	A	1626	SER	0	-0.057	-0.027	38.343	0.003	0.003	0.000	0.000	0.000	0.000
82	A	1627	ILE	0	0.010	0.008	33.339	0.000	0.000	0.000	0.000	0.000	0.000
83	A	1628	TYR	0	0.022	0.003	34.433	0.000	0.000	0.000	0.000	0.000	0.000
84	A	1629	ASN	0	0.014	-0.009	35.533	0.011	0.011	0.000	0.000	0.000	0.000
85	A	1630	ASN	0	0.004	0.006	32.645	0.007	0.007	0.000	0.000	0.000	0.000
86	A	1631	LEU	0	0.050	0.036	29.634	0.001	0.001	0.000	0.000	0.000	0.000
87	A	1632	SER	0	0.003	-0.005	31.336	0.010	0.010	0.000	0.000	0.000	0.000
88	A	1633	LYS	1	0.896	0.949	33.423	0.059	0.059	0.000	0.000	0.000	0.000
89	A	1634	GLU	-1	-0.789	-0.870	26.725	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	1635	ALA	0	0.032	0.012	29.193	0.010	0.010	0.000	0.000	0.000	0.000
91	A	1636	HIS	0	-0.056	-0.037	30.412	0.017	0.017	0.000	0.000	0.000	0.000
92	A	1637	LYS	1	0.778	0.893	27.686	0.044	0.044	0.000	0.000	0.000	0.000
93	A	1638	GLY	0	0.007	0.010	28.865	0.006	0.006	0.000	0.000	0.000	0.000
94	A	1639	ASN	0	-0.060	-0.029	24.852	0.035	0.035	0.000	0.000	0.000	0.000
95	A	1640	ARG	1	0.856	0.888	22.338	-0.151	-0.151	0.000	0.000	0.000	0.000
96	A	1641	TRP	0	-0.023	-0.006	19.120	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	1642	ALA	0	0.053	0.025	23.534	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	1643	ILE	0	-0.018	0.005	19.863	0.002	0.002	0.000	0.000	0.000	0.000
99	A	1644	LEU	0	-0.012	0.003	24.351	0.004	0.004	0.000	0.000	0.000	0.000
100	A	1645	TYR	0	-0.014	-0.019	25.379	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	1646	CYS	0	-0.031	-0.016	27.351	0.021	0.021	0.000	0.000	0.000	0.000
102	A	1647	HIS	0	0.097	0.039	29.590	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	1648	LYS	1	0.826	0.910	30.909	0.123	0.123	0.000	0.000	0.000	0.000
104	A	1649	THR	0	-0.024	-0.017	28.536	0.000	0.000	0.000	0.000	0.000	0.000
105	A	1650	GLY	0	0.029	0.034	27.038	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	1651	LYS	1	0.926	0.978	24.546	0.124	0.124	0.000	0.000	0.000	0.000
107	A	1652	SER	0	0.015	-0.007	21.804	0.026	0.026	0.000	0.000	0.000	0.000
108	A	1653	SER	0	-0.018	-0.012	22.800	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	1654	VAL	0	0.001	0.001	19.275	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	1655	ILE	0	0.001	0.000	22.730	0.020	0.020	0.000	0.000	0.000	0.000
111	A	1656	ASP	-1	-0.805	-0.885	24.923	0.092	0.092	0.000	0.000	0.000	0.000
112	A	1657	LEU	0	-0.033	-0.025	25.932	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	1658	GLN	0	-0.009	-0.006	26.207	0.018	0.018	0.000	0.000	0.000	0.000
114	A	1659	ARG	1	0.897	0.993	25.906	-0.026	-0.026	0.000	0.000	0.000	0.000

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