FMO DATABASE

FMODB ID: 7GJNK

Calculation Name: 4OTM-A-Xray322

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	117
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-843021.949702
FMO2-HF: Nuclear repulsion	797472.400436
FMO2-HF: Total energy	-45549.549265
FMO2-MP2: Total energy	-45682.927639

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:1536:ACE )

Summations of interaction energy for fragment #1(A:1536:ACE )

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.
0.233	1.581	-0.008	-0.65	-0.69	-0.002

Interaction energy analysis for fragmet #1(A:1536:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.002

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	1538	ASN	0	0.022	0.020	3.807	0.223	1.571	-0.008	-0.650	-0.690	-0.002
4	A	1539	GLN	0	0.019	0.018	5.839	0.329	0.329	0.000	0.000	0.000	0.000
5	A	1540	LYS	1	0.998	0.979	7.923	-0.147	-0.147	0.000	0.000	0.000	0.000
6	A	1541	VAL	0	0.004	0.019	9.479	-0.060	-0.060	0.000	0.000	0.000	0.000
7	A	1542	ILE	0	-0.011	-0.009	12.889	0.043	0.043	0.000	0.000	0.000	0.000
8	A	1543	TYR	0	-0.002	0.000	15.677	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	1544	VAL	0	0.014	0.003	18.894	0.015	0.015	0.000	0.000	0.000	0.000
10	A	1545	PRO	0	-0.014	0.000	22.008	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	1546	ASN	0	0.049	0.018	25.112	0.005	0.005	0.000	0.000	0.000	0.000
12	A	1547	MET	0	0.024	-0.007	27.220	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	1548	ALA	0	-0.009	0.011	31.202	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	1549	THR	0	-0.035	-0.013	30.769	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	1550	NME	0	-0.030	-0.004	29.090	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	1558	ACE	0	0.048	0.013	22.263	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	1559	LYS	1	0.965	0.962	14.791	-0.111	-0.111	0.000	0.000	0.000	0.000
18	A	1560	TRP	0	0.095	0.056	14.593	0.009	0.009	0.000	0.000	0.000	0.000
19	A	1561	VAL	0	0.041	0.010	16.638	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	1562	TYR	0	-0.029	-0.001	18.301	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	1563	GLU	-1	-0.948	-0.993	12.164	0.046	0.046	0.000	0.000	0.000	0.000
22	A	1564	ASP	-1	-0.904	-0.941	14.597	-0.209	-0.209	0.000	0.000	0.000	0.000
23	A	1565	ALA	0	0.023	0.016	15.908	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	1566	ALA	0	-0.022	-0.015	15.747	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	1567	ARG	1	0.871	0.931	9.208	0.132	0.132	0.000	0.000	0.000	0.000
26	A	1568	ASN	0	0.029	0.019	14.213	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	1569	SER	0	-0.011	0.004	17.187	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	1570	SER	0	-0.032	-0.015	13.726	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	1571	ASN	0	0.047	0.010	12.668	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	1572	MET	0	0.023	0.016	16.027	0.005	0.005	0.000	0.000	0.000	0.000
31	A	1573	ILE	0	-0.025	-0.004	18.757	0.012	0.012	0.000	0.000	0.000	0.000
32	A	1574	LEU	0	-0.006	0.008	14.534	0.008	0.008	0.000	0.000	0.000	0.000
33	A	1575	HIS	0	0.019	0.008	17.940	0.007	0.007	0.000	0.000	0.000	0.000
34	A	1576	ASN	0	0.008	0.003	20.269	0.013	0.013	0.000	0.000	0.000	0.000
35	A	1577	LEU	0	-0.030	-0.024	19.729	0.012	0.012	0.000	0.000	0.000	0.000
36	A	1578	SER	0	-0.117	-0.057	19.990	0.006	0.006	0.000	0.000	0.000	0.000
37	A	1579	ASN	0	0.001	0.005	21.997	0.004	0.004	0.000	0.000	0.000	0.000
38	A	1580	ALA	0	-0.040	-0.005	25.117	0.012	0.012	0.000	0.000	0.000	0.000
39	A	1581	PRO	0	-0.016	0.003	27.069	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	1582	ILE	0	0.022	-0.001	25.846	0.001	0.001	0.000	0.000	0.000	0.000
41	A	1583	ILE	0	-0.037	-0.019	29.424	0.004	0.004	0.000	0.000	0.000	0.000
42	A	1584	THR	0	0.014	0.012	31.548	0.001	0.001	0.000	0.000	0.000	0.000
43	A	1585	VAL	0	-0.017	-0.015	33.182	0.003	0.003	0.000	0.000	0.000	0.000
44	A	1586	ASP	-1	-0.904	-0.949	34.671	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	1587	ALA	0	-0.016	-0.025	35.843	0.001	0.001	0.000	0.000	0.000	0.000
46	A	1588	LEU	0	-0.014	-0.015	33.716	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	1589	ARG	1	0.935	0.985	35.742	0.010	0.010	0.000	0.000	0.000	0.000
48	A	1590	ASP	-1	-0.842	-0.911	33.829	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	1591	GLU	-1	-0.881	-0.959	34.505	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	1592	THR	0	-0.018	-0.015	36.840	0.000	0.000	0.000	0.000	0.000	0.000
51	A	1593	LEU	0	0.012	-0.002	29.376	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	1594	GLU	-1	-0.887	-0.934	31.447	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	1595	ILE	0	0.017	0.002	33.202	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	1596	ILE	0	-0.033	-0.011	32.808	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	1597	SER	0	-0.087	-0.030	29.085	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	1598	ILE	0	-0.029	-0.013	30.185	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	1599	THR	0	-0.095	-0.064	32.557	0.003	0.003	0.000	0.000	0.000	0.000
58	A	1600	SER	0	-0.023	-0.007	35.264	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	1601	LEU	0	0.022	-0.006	34.795	0.002	0.002	0.000	0.000	0.000	0.000
60	A	1602	ALA	0	0.009	0.022	37.999	0.001	0.001	0.000	0.000	0.000	0.000
61	A	1603	GLN	0	0.006	0.001	40.259	0.001	0.001	0.000	0.000	0.000	0.000
62	A	1604	LYS	1	0.977	0.992	42.784	0.027	0.027	0.000	0.000	0.000	0.000
63	A	1605	GLU	-1	-0.871	-0.952	43.793	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	1606	GLU	-1	-0.761	-0.841	43.111	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	1607	TRP	0	0.006	0.013	36.330	0.002	0.002	0.000	0.000	0.000	0.000
66	A	1608	LEU	0	-0.010	-0.017	41.510	0.000	0.000	0.000	0.000	0.000	0.000
67	A	1609	ARG	1	0.806	0.885	43.932	0.012	0.012	0.000	0.000	0.000	0.000
68	A	1610	LYS	1	0.905	0.948	39.397	0.016	0.016	0.000	0.000	0.000	0.000
69	A	1611	VAL	0	-0.001	0.003	38.966	0.001	0.001	0.000	0.000	0.000	0.000
70	A	1612	PHE	0	-0.049	-0.044	41.566	0.000	0.000	0.000	0.000	0.000	0.000
71	A	1613	GLY	0	0.055	0.055	44.737	0.001	0.001	0.000	0.000	0.000	0.000
72	A	1614	SER	0	-0.017	-0.033	45.412	0.000	0.000	0.000	0.000	0.000	0.000
73	A	1615	GLY	0	0.023	0.004	48.829	0.001	0.001	0.000	0.000	0.000	0.000
74	A	1616	ASN	0	0.008	-0.010	49.567	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	1617	ASN	0	-0.032	-0.004	44.866	0.000	0.000	0.000	0.000	0.000	0.000
76	A	1618	SER	0	-0.083	-0.015	44.862	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	1619	THR	0	0.032	0.013	41.444	0.000	0.000	0.000	0.000	0.000	0.000
78	A	1620	PRO	0	-0.002	-0.012	43.900	0.000	0.000	0.000	0.000	0.000	0.000
79	A	1621	ARG	1	1.043	1.015	44.942	0.013	0.013	0.000	0.000	0.000	0.000
80	A	1622	SER	0	0.024	0.017	45.962	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	1623	PHE	0	0.023	0.018	38.201	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	1624	ALA	0	0.052	0.029	41.073	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	1625	THR	0	-0.006	-0.015	41.249	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	1626	SER	0	-0.052	-0.028	41.453	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	1627	ILE	0	0.024	0.016	36.045	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	1628	TYR	0	0.025	0.005	37.597	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	1629	ASN	0	-0.008	-0.019	39.027	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	1630	ASN	0	-0.056	-0.027	36.231	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	1631	LEU	0	0.029	0.026	32.739	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	1632	SER	0	0.011	0.002	35.313	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	1633	LYS	1	0.930	0.963	38.010	0.039	0.039	0.000	0.000	0.000	0.000
92	A	1634	GLU	-1	-0.798	-0.888	31.285	-0.074	-0.074	0.000	0.000	0.000	0.000
93	A	1635	ALA	0	0.038	0.014	33.842	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	1636	HIS	0	-0.065	-0.041	34.859	0.001	0.001	0.000	0.000	0.000	0.000
95	A	1637	LYS	1	0.802	0.921	33.212	0.069	0.069	0.000	0.000	0.000	0.000
96	A	1638	GLY	0	0.004	0.008	34.221	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	1639	ASN	0	-0.066	-0.035	29.774	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	1640	ARG	1	0.875	0.928	24.936	0.069	0.069	0.000	0.000	0.000	0.000
99	A	1641	TRP	0	-0.023	-0.001	23.420	0.006	0.006	0.000	0.000	0.000	0.000
100	A	1642	ALA	0	0.059	0.027	27.416	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	1643	ILE	0	-0.010	0.004	23.295	0.002	0.002	0.000	0.000	0.000	0.000
102	A	1644	LEU	0	-0.023	0.002	27.226	0.003	0.003	0.000	0.000	0.000	0.000
103	A	1645	TYR	0	-0.030	-0.020	27.429	0.001	0.001	0.000	0.000	0.000	0.000
104	A	1646	CYS	0	-0.017	-0.010	29.482	0.003	0.003	0.000	0.000	0.000	0.000
105	A	1647	HIS	0	0.098	0.034	31.124	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	1648	LYS	1	0.931	0.970	32.283	0.017	0.017	0.000	0.000	0.000	0.000
107	A	1649	THR	0	-0.044	-0.028	28.973	0.002	0.002	0.000	0.000	0.000	0.000
108	A	1650	GLY	0	0.027	0.030	28.149	0.002	0.002	0.000	0.000	0.000	0.000
109	A	1651	LYS	1	0.924	0.975	25.547	0.016	0.016	0.000	0.000	0.000	0.000
110	A	1652	SER	0	0.020	-0.006	23.846	0.001	0.001	0.000	0.000	0.000	0.000
111	A	1653	SER	0	-0.042	-0.022	24.466	0.005	0.005	0.000	0.000	0.000	0.000
112	A	1654	VAL	0	0.011	0.007	21.665	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	1655	ILE	0	-0.006	-0.004	25.054	0.007	0.007	0.000	0.000	0.000	0.000
114	A	1656	ASP	-1	-0.824	-0.914	27.320	-0.059	-0.059	0.000	0.000	0.000	0.000
115	A	1657	LEU	0	-0.048	-0.041	28.637	0.006	0.006	0.000	0.000	0.000	0.000
116	A	1658	GLN	0	-0.047	-0.032	30.149	0.002	0.002	0.000	0.000	0.000	0.000
117	A	1659	ARG	0	0.065	0.066	27.741	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1536:ACE )