FMO DATABASE

FMODB ID: R5N48

Calculation Name: 4IOH-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IOH

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DJY4

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	120
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-900204.281083
FMO2-HF: Nuclear repulsion	852876.059091
FMO2-HF: Total energy	-47328.221992
FMO2-MP2: Total energy	-47459.897956

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
1.457	2.125	-0.006	-0.278	-0.383	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.006

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].
3	A	3	THR	0	-0.023	-0.016	3.820	1.341	2.009	-0.006	-0.278	-0.383
4	A	4	THR	0	0.000	0.007	6.894	-0.003	-0.003	0.000	0.000	0.000
5	A	5	MET	0	0.043	0.034	9.279	0.066	0.066	0.000	0.000	0.000
6	A	6	ASN	0	0.040	0.026	12.663	0.053	0.053	0.000	0.000	0.000
7	A	7	VAL	0	-0.001	-0.013	16.391	-0.021	-0.021	0.000	0.000	0.000
8	A	8	LEU	0	-0.026	-0.017	19.288	-0.001	-0.001	0.000	0.000	0.000
9	A	9	GLY	0	0.019	0.028	16.299	0.004	0.004	0.000	0.000	0.000
10	A	10	THR	0	-0.027	-0.022	15.524	-0.030	-0.030	0.000	0.000	0.000
11	A	11	PRO	0	0.005	-0.024	11.883	-0.028	-0.028	0.000	0.000	0.000
12	A	12	LEU	0	-0.058	-0.016	12.933	0.058	0.058	0.000	0.000	0.000
13	A	13	GLU	-1	-0.907	-0.953	14.490	-0.127	-0.127	0.000	0.000	0.000
14	A	16	CYS	0	-0.057	-0.028	17.176	0.025	0.025	0.000	0.000	0.000
15	A	15	CYS	0	-0.024	-0.012	19.061	-0.008	-0.008	0.000	0.000	0.000
16	A	17	GLN	0	0.040	0.014	23.807	-0.002	-0.002	0.000	0.000	0.000
17	A	18	ASN	0	-0.065	-0.015	27.525	0.002	0.002	0.000	0.000	0.000
18	A	19	PRO	0	0.009	0.006	30.106	0.001	0.001	0.000	0.000	0.000
19	A	20	LEU	0	0.013	0.010	23.472	0.004	0.004	0.000	0.000	0.000
20	A	21	THR	0	0.020	0.017	23.730	0.001	0.001	0.000	0.000	0.000
21	A	22	GLY	0	0.082	0.037	23.634	-0.005	-0.005	0.000	0.000	0.000
22	A	23	PHE	0	-0.007	-0.011	24.689	-0.006	-0.006	0.000	0.000	0.000
23	A	24	TYR	0	-0.038	-0.014	21.789	-0.006	-0.006	0.000	0.000	0.000
24	A	25	ARG	1	0.884	0.942	22.861	0.020	0.020	0.000	0.000	0.000
25	A	26	ASP	-1	-0.716	-0.839	18.585	-0.034	-0.034	0.000	0.000	0.000
26	A	27	GLY	0	-0.013	-0.032	19.605	0.000	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.012	0.002	16.136	0.016	0.016	0.000	0.000	0.000
28	A	79	CYS	0	-0.080	0.036	20.717	-0.004	-0.004	0.000	0.000	0.000
29	A	30	ARG	1	0.865	0.895	17.673	0.036	0.036	0.000	0.000	0.000
30	A	31	THR	0	0.064	0.010	21.051	-0.012	-0.012	0.000	0.000	0.000
31	A	32	GLY	0	-0.044	-0.048	21.440	-0.002	-0.002	0.000	0.000	0.000
32	A	33	ALA	0	-0.014	0.002	23.236	0.002	0.002	0.000	0.000	0.000
33	A	34	GLY	0	0.012	0.005	25.710	0.001	0.001	0.000	0.000	0.000
34	A	35	ASP	-1	-0.803	-0.891	26.935	0.010	0.010	0.000	0.000	0.000
35	A	36	VAL	0	0.064	0.024	28.710	0.002	0.002	0.000	0.000	0.000
36	A	37	GLY	0	-0.066	-0.044	31.056	0.003	0.003	0.000	0.000	0.000
37	A	38	ALA	0	0.038	0.029	27.817	0.003	0.003	0.000	0.000	0.000
38	A	39	HIS	1	0.798	0.887	27.512	-0.005	-0.005	0.000	0.000	0.000
39	A	40	VAL	0	0.008	0.004	24.144	-0.002	-0.002	0.000	0.000	0.000
40	A	41	VAL	0	0.059	0.026	25.501	0.008	0.008	0.000	0.000	0.000
41	A	42	CYS	0	0.020	-0.010	25.104	-0.008	-0.008	0.000	0.000	0.000
42	A	43	ALA	0	0.002	0.018	27.177	0.004	0.004	0.000	0.000	0.000
43	A	44	GLN	0	-0.059	-0.053	30.677	-0.001	-0.001	0.000	0.000	0.000
44	A	45	MET	0	-0.052	-0.020	32.747	0.000	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.069	0.016	35.814	0.000	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.030	-0.005	39.228	-0.001	-0.001	0.000	0.000	0.000
47	A	48	GLU	-1	-0.830	-0.894	41.115	0.018	0.018	0.000	0.000	0.000
48	A	49	PHE	0	0.107	0.053	36.345	-0.001	-0.001	0.000	0.000	0.000
49	A	50	LEU	0	-0.039	-0.019	37.856	-0.001	-0.001	0.000	0.000	0.000
50	A	51	THR	0	-0.052	-0.026	40.912	-0.002	-0.002	0.000	0.000	0.000
51	A	52	PHE	0	0.009	-0.004	41.026	-0.001	-0.001	0.000	0.000	0.000
52	A	53	THR	0	0.036	0.007	38.286	-0.001	-0.001	0.000	0.000	0.000
53	A	54	ARG	1	0.911	0.966	41.638	-0.003	-0.003	0.000	0.000	0.000
54	A	55	SER	0	-0.071	-0.023	43.576	-0.001	-0.001	0.000	0.000	0.000
55	A	56	ARG	1	0.928	0.982	42.632	-0.014	-0.014	0.000	0.000	0.000
56	A	57	GLY	0	-0.001	0.006	43.693	0.000	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.116	-0.068	36.626	0.001	0.001	0.000	0.000	0.000
58	A	59	ASP	-1	-0.702	-0.847	39.874	0.000	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.013	0.014	35.056	-0.002	-0.002	0.000	0.000	0.000
60	A	61	SER	0	-0.043	-0.033	37.877	0.000	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.062	-0.070	40.591	-0.001	-0.001	0.000	0.000	0.000
62	A	63	PRO	0	-0.050	-0.023	39.428	-0.001	-0.001	0.000	0.000	0.000
63	A	64	VAL	0	0.035	0.012	37.709	0.000	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.051	-0.009	37.759	-0.002	-0.002	0.000	0.000	0.000
65	A	66	ALA	0	-0.006	0.014	37.627	-0.002	-0.002	0.000	0.000	0.000
66	A	67	TYR	0	0.009	-0.014	31.333	-0.004	-0.004	0.000	0.000	0.000
67	A	68	GLN	0	-0.017	-0.001	33.257	0.000	0.000	0.000	0.000	0.000
68	A	69	PHE	0	0.027	0.003	33.252	-0.001	-0.001	0.000	0.000	0.000
69	A	70	PRO	0	0.008	0.010	34.634	0.002	0.002	0.000	0.000	0.000
70	A	71	GLY	0	0.046	0.019	35.856	0.000	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.032	-0.012	32.967	0.000	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.924	0.974	36.750	0.006	0.006	0.000	0.000	0.000
73	A	74	PRO	0	0.015	-0.015	36.773	0.001	0.001	0.000	0.000	0.000
74	A	75	GLY	0	-0.016	-0.006	35.734	-0.001	-0.001	0.000	0.000	0.000
75	A	76	ASP	-1	-0.839	-0.906	32.739	0.004	0.004	0.000	0.000	0.000
76	A	77	ARG	1	0.915	0.962	27.971	-0.024	-0.024	0.000	0.000	0.000
77	A	78	TRP	0	-0.012	-0.011	28.984	-0.006	-0.006	0.000	0.000	0.000
78	A	80	LEU	0	0.012	0.008	28.099	-0.006	-0.006	0.000	0.000	0.000
79	A	81	CYS	0	-0.099	-0.043	30.045	0.002	0.002	0.000	0.000	0.000
80	A	82	ALA	0	0.095	0.060	30.225	0.001	0.001	0.000	0.000	0.000
81	A	83	SER	0	0.029	0.004	32.002	0.001	0.001	0.000	0.000	0.000
82	A	84	ARG	1	0.838	0.929	34.842	-0.012	-0.012	0.000	0.000	0.000
83	A	85	TRP	0	-0.005	0.003	33.573	-0.001	-0.001	0.000	0.000	0.000
84	A	86	ARG	1	0.962	0.965	35.377	-0.029	-0.029	0.000	0.000	0.000
85	A	87	GLU	-1	-0.865	-0.941	36.906	0.014	0.014	0.000	0.000	0.000
86	A	88	ALA	0	0.000	-0.010	38.537	-0.001	-0.001	0.000	0.000	0.000
87	A	89	LEU	0	-0.034	0.007	36.852	0.000	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.946	-0.968	39.540	0.025	0.025	0.000	0.000	0.000
89	A	91	ALA	0	-0.086	-0.043	42.491	-0.001	-0.001	0.000	0.000	0.000
90	A	92	GLY	0	-0.030	-0.020	43.257	-0.001	-0.001	0.000	0.000	0.000
91	A	93	VAL	0	-0.040	-0.024	41.994	-0.001	-0.001	0.000	0.000	0.000
92	A	94	ALA	0	-0.027	-0.003	36.805	-0.001	-0.001	0.000	0.000	0.000
93	A	95	PRO	0	-0.023	0.008	34.556	0.000	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.036	0.020	33.635	0.003	0.003	0.000	0.000	0.000
95	A	97	VAL	0	0.004	-0.006	29.455	-0.002	-0.002	0.000	0.000	0.000
96	A	98	ILE	0	0.021	-0.008	24.848	0.002	0.002	0.000	0.000	0.000
97	A	99	LEU	0	0.029	-0.012	25.589	0.001	0.001	0.000	0.000	0.000
98	A	100	GLU	-1	-0.942	-0.956	20.626	0.098	0.098	0.000	0.000	0.000
99	A	101	ALA	0	-0.057	-0.027	20.335	0.006	0.006	0.000	0.000	0.000
100	A	102	THR	0	-0.081	-0.026	22.324	-0.015	-0.015	0.000	0.000	0.000
101	A	103	HIS	0	0.025	0.040	19.018	0.005	0.005	0.000	0.000	0.000
102	A	104	ALA	0	0.051	0.017	21.069	-0.003	-0.003	0.000	0.000	0.000
103	A	105	SER	0	0.033	-0.009	22.913	-0.005	-0.005	0.000	0.000	0.000
104	A	106	ALA	0	0.015	0.010	25.350	-0.007	-0.007	0.000	0.000	0.000
105	A	107	LEU	0	-0.023	-0.011	26.061	-0.004	-0.004	0.000	0.000	0.000
106	A	108	GLU	-1	-0.976	-0.968	26.607	0.059	0.059	0.000	0.000	0.000
107	A	109	TYR	0	-0.142	-0.073	29.717	-0.007	-0.007	0.000	0.000	0.000
108	A	110	VAL	0	-0.041	-0.035	31.422	-0.004	-0.004	0.000	0.000	0.000
109	A	111	SER	0	-0.010	0.000	31.522	0.005	0.005	0.000	0.000	0.000
110	A	112	LEU	0	0.048	0.002	27.118	0.001	0.001	0.000	0.000	0.000
111	A	113	GLU	-1	-0.901	-0.958	30.382	0.067	0.067	0.000	0.000	0.000
112	A	114	ASP	-1	-0.792	-0.895	33.729	0.046	0.046	0.000	0.000	0.000
113	A	115	LEU	0	0.027	0.008	28.231	-0.002	-0.002	0.000	0.000	0.000
114	A	116	LYS	1	0.897	0.932	28.510	-0.085	-0.085	0.000	0.000	0.000
115	A	117	ALA	0	-0.067	-0.017	31.803	-0.002	-0.002	0.000	0.000	0.000
116	A	118	HIS	0	-0.019	-0.003	34.419	-0.002	-0.002	0.000	0.000	0.000
117	A	119	ALA	0	0.040	0.039	30.447	0.000	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.002	-0.020	30.172	-0.004	-0.004	0.000	0.000	0.000
119	A	121	GLY	0	-0.048	-0.016	32.467	-0.002	-0.002	0.000	0.000	0.000
120	A	122	NME	0	-0.023	0.007	33.626	0.000	0.000	0.000	0.000	0.000

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