FMO DATABASE

FMODB ID: 4JGRN

Calculation Name: 3ON0-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ON0

Chain ID: C

ChEMBL ID:

UniProt ID: P33788

Base Structure: X-ray

Registration Date: 2023-09-23

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	118
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-748187.754531
FMO2-HF: Nuclear repulsion	699635.803397
FMO2-HF: Total energy	-48551.951133
FMO2-MP2: Total energy	-48690.232506

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(C:2:PRO)

Summations of interaction energy for fragment #1(C:2:PRO)

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.
-1.134	1.114	-0.028	-1.034	-1.186	0.005

Interaction energy analysis for fragmet #1(C:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.011

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	C	4	ILE	0	0.050	0.017	3.787	-0.966	1.282	-0.028	-1.034	-1.186	0.005
4	C	5	GLN	0	-0.073	-0.036	6.178	0.203	0.203	0.000	0.000	0.000	0.000
5	C	6	THR	0	0.041	0.016	9.884	0.036	0.036	0.000	0.000	0.000	0.000
6	C	7	TYR	0	-0.019	-0.002	12.257	0.020	0.020	0.000	0.000	0.000	0.000
7	C	8	VAL	0	0.008	0.015	15.195	0.007	0.007	0.000	0.000	0.000	0.000
8	C	9	ASN	0	0.014	0.011	17.769	0.022	0.022	0.000	0.000	0.000	0.000
9	C	10	ASN	0	0.079	-0.002	21.040	-0.025	-0.025	0.000	0.000	0.000	0.000
10	C	11	ASN	0	0.042	0.038	23.432	0.003	0.003	0.000	0.000	0.000	0.000
11	C	12	VAL	0	0.012	0.004	17.453	-0.008	-0.008	0.000	0.000	0.000	0.000
12	C	13	TYR	0	-0.008	-0.014	17.426	-0.016	-0.016	0.000	0.000	0.000	0.000
13	C	14	GLU	-1	-0.865	-0.926	20.062	-0.180	-0.180	0.000	0.000	0.000	0.000
14	C	15	GLN	0	0.001	-0.002	21.288	-0.007	-0.007	0.000	0.000	0.000	0.000
15	C	16	ILE	0	-0.042	-0.019	15.678	-0.016	-0.016	0.000	0.000	0.000	0.000
16	C	17	THR	0	-0.016	-0.022	19.230	-0.006	-0.006	0.000	0.000	0.000	0.000
17	C	18	ASP	-1	-0.899	-0.942	20.468	-0.184	-0.184	0.000	0.000	0.000	0.000
18	C	19	LEU	0	-0.024	-0.018	19.434	0.005	0.005	0.000	0.000	0.000	0.000
19	C	20	VAL	0	-0.062	-0.029	17.322	0.001	0.001	0.000	0.000	0.000	0.000
20	C	21	THR	0	-0.019	-0.003	19.736	0.020	0.020	0.000	0.000	0.000	0.000
21	C	22	ILE	0	-0.032	-0.017	23.300	0.012	0.012	0.000	0.000	0.000	0.000
22	C	23	ARG	1	0.959	0.981	17.464	0.355	0.355	0.000	0.000	0.000	0.000
23	C	24	LYS	1	0.950	0.995	19.541	0.216	0.216	0.000	0.000	0.000	0.000
24	C	25	GLN	0	-0.050	-0.019	22.910	0.013	0.013	0.000	0.000	0.000	0.000
25	C	26	GLU	-1	-0.965	-0.989	24.307	-0.199	-0.199	0.000	0.000	0.000	0.000
26	C	27	GLY	0	-0.037	-0.016	25.343	0.000	0.000	0.000	0.000	0.000	0.000
27	C	28	ILE	0	-0.029	-0.008	18.840	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	29	GLU	-1	-0.900	-0.950	20.101	-0.132	-0.132	0.000	0.000	0.000	0.000
29	C	30	GLU	-1	-0.978	-0.993	15.642	-0.235	-0.235	0.000	0.000	0.000	0.000
30	C	31	ALA	0	-0.012	0.005	15.487	-0.060	-0.060	0.000	0.000	0.000	0.000
31	C	32	SER	0	-0.038	-0.055	12.213	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	33	LEU	0	0.096	0.034	13.720	-0.056	-0.056	0.000	0.000	0.000	0.000
33	C	34	SER	0	-0.017	0.013	8.093	0.029	0.029	0.000	0.000	0.000	0.000
34	C	35	ASN	0	0.034	0.039	10.517	-0.064	-0.064	0.000	0.000	0.000	0.000
35	C	36	VAL	0	0.048	0.023	11.366	-0.057	-0.057	0.000	0.000	0.000	0.000
36	C	37	SER	0	-0.003	-0.037	11.183	0.033	0.033	0.000	0.000	0.000	0.000
37	C	38	SER	0	-0.005	0.008	8.197	-0.166	-0.166	0.000	0.000	0.000	0.000
38	C	39	MET	0	0.002	0.019	9.733	0.050	0.050	0.000	0.000	0.000	0.000
39	C	40	LEU	0	0.014	-0.012	12.537	0.060	0.060	0.000	0.000	0.000	0.000
40	C	41	LEU	0	-0.037	-0.010	8.062	0.063	0.063	0.000	0.000	0.000	0.000
41	C	42	GLU	-1	-0.921	-0.959	9.576	-0.997	-0.997	0.000	0.000	0.000	0.000
42	C	43	LEU	0	-0.088	-0.043	11.841	0.103	0.103	0.000	0.000	0.000	0.000
43	C	44	GLY	0	0.025	0.001	14.887	0.062	0.062	0.000	0.000	0.000	0.000
44	C	45	LEU	0	0.014	-0.001	9.827	0.067	0.067	0.000	0.000	0.000	0.000
45	C	46	ARG	1	0.952	0.994	14.401	0.502	0.502	0.000	0.000	0.000	0.000
46	C	47	VAL	0	0.016	0.015	16.886	0.049	0.049	0.000	0.000	0.000	0.000
47	C	48	TYR	0	0.005	0.016	16.603	0.041	0.041	0.000	0.000	0.000	0.000
48	C	49	MET	0	0.044	0.002	14.780	0.032	0.032	0.000	0.000	0.000	0.000
49	C	50	ILE	0	-0.022	0.001	18.609	0.034	0.034	0.000	0.000	0.000	0.000
50	C	51	GLN	0	-0.045	-0.044	21.807	0.027	0.027	0.000	0.000	0.000	0.000
51	C	52	GLN	0	-0.013	-0.016	19.970	0.022	0.022	0.000	0.000	0.000	0.000
52	C	53	GLU	-1	-0.895	-0.968	21.467	-0.172	-0.172	0.000	0.000	0.000	0.000
53	C	54	LYS	1	0.850	0.951	23.896	0.157	0.157	0.000	0.000	0.000	0.000
54	C	55	ARG	1	0.838	0.920	22.284	0.208	0.208	0.000	0.000	0.000	0.000
55	C	56	GLU	-1	-0.944	-0.948	23.340	-0.165	-0.165	0.000	0.000	0.000	0.000
56	C	57	GLY	0	-0.005	0.004	27.517	0.011	0.011	0.000	0.000	0.000	0.000
57	C	58	GLY	0	-0.050	-0.018	28.641	-0.003	-0.003	0.000	0.000	0.000	0.000
58	C	59	PHE	0	0.076	0.056	25.440	-0.004	-0.004	0.000	0.000	0.000	0.000
59	C	60	ASN	0	0.004	-0.051	26.283	-0.011	-0.011	0.000	0.000	0.000	0.000
60	C	61	GLN	0	0.081	0.027	24.381	0.012	0.012	0.000	0.000	0.000	0.000
61	C	62	MET	0	0.010	0.028	25.573	0.012	0.012	0.000	0.000	0.000	0.000
62	C	63	GLU	-1	-0.912	-0.955	28.705	-0.118	-0.118	0.000	0.000	0.000	0.000
63	C	64	TYR	0	0.001	-0.001	30.037	0.010	0.010	0.000	0.000	0.000	0.000
64	C	65	ASN	0	0.025	-0.008	27.658	0.015	0.015	0.000	0.000	0.000	0.000
65	C	66	LYS	1	0.949	0.986	31.813	0.117	0.117	0.000	0.000	0.000	0.000
66	C	67	LEU	0	0.021	0.009	34.494	0.007	0.007	0.000	0.000	0.000	0.000
67	C	68	MET	0	-0.005	-0.001	33.903	0.009	0.009	0.000	0.000	0.000	0.000
68	C	69	LEU	0	-0.001	0.010	35.624	0.006	0.006	0.000	0.000	0.000	0.000
69	C	70	GLU	-1	-0.858	-0.921	37.345	-0.074	-0.074	0.000	0.000	0.000	0.000
70	C	71	ASN	0	0.019	0.005	40.057	0.007	0.007	0.000	0.000	0.000	0.000
71	C	72	VAL	0	0.014	0.010	38.568	0.005	0.005	0.000	0.000	0.000	0.000
72	C	73	SER	0	-0.017	-0.014	40.791	0.005	0.005	0.000	0.000	0.000	0.000
73	C	74	ARG	1	0.862	0.922	42.896	0.071	0.071	0.000	0.000	0.000	0.000
74	C	75	VAL	0	0.022	0.007	44.452	0.004	0.004	0.000	0.000	0.000	0.000
75	C	76	ARG	1	0.980	1.002	44.101	0.066	0.066	0.000	0.000	0.000	0.000
76	C	77	ALA	0	-0.013	-0.003	46.644	0.003	0.003	0.000	0.000	0.000	0.000
77	C	78	MET	0	0.017	-0.003	48.151	0.003	0.003	0.000	0.000	0.000	0.000
78	C	79	CYS	0	0.017	0.002	48.912	0.003	0.003	0.000	0.000	0.000	0.000
79	C	80	THR	0	-0.069	-0.023	50.044	0.002	0.002	0.000	0.000	0.000	0.000
80	C	81	GLU	-1	-0.893	-0.953	52.475	-0.042	-0.042	0.000	0.000	0.000	0.000
81	C	82	ILE	0	0.023	0.004	52.947	0.002	0.002	0.000	0.000	0.000	0.000
82	C	83	LEU	0	-0.021	0.002	53.747	0.002	0.002	0.000	0.000	0.000	0.000
83	C	84	LYS	1	0.876	0.928	55.638	0.045	0.045	0.000	0.000	0.000	0.000
84	C	85	MET	0	0.010	0.006	58.320	0.002	0.002	0.000	0.000	0.000	0.000
85	C	86	SER	0	-0.005	-0.007	58.510	0.001	0.001	0.000	0.000	0.000	0.000
86	C	87	VAL	0	-0.039	-0.007	59.584	0.001	0.001	0.000	0.000	0.000	0.000
87	C	88	LEU	0	-0.033	-0.015	62.063	0.001	0.001	0.000	0.000	0.000	0.000
88	C	89	ASN	0	-0.032	0.004	64.202	0.001	0.001	0.000	0.000	0.000	0.000
89	C	90	GLN	0	0.009	0.004	66.002	0.001	0.001	0.000	0.000	0.000	0.000
90	C	91	GLU	-1	-0.878	-0.953	66.937	-0.025	-0.025	0.000	0.000	0.000	0.000
91	C	92	SER	0	-0.041	-0.037	63.465	0.001	0.001	0.000	0.000	0.000	0.000
92	C	93	ILE	0	0.012	0.010	65.525	0.000	0.000	0.000	0.000	0.000	0.000
93	C	94	ALA	0	-0.036	-0.016	67.889	0.000	0.000	0.000	0.000	0.000	0.000
94	C	95	SER	0	-0.080	-0.032	65.520	0.000	0.000	0.000	0.000	0.000	0.000
95	C	96	GLY	0	0.035	0.023	67.378	0.000	0.000	0.000	0.000	0.000	0.000
96	C	97	ASN	0	-0.026	-0.012	62.539	0.000	0.000	0.000	0.000	0.000	0.000
97	C	98	PHE	0	-0.082	-0.059	59.040	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	99	ASP	-1	-0.794	-0.882	61.928	-0.028	-0.028	0.000	0.000	0.000	0.000
99	C	100	TYR	0	0.037	-0.003	55.747	-0.002	-0.002	0.000	0.000	0.000	0.000
100	C	101	ALA	0	-0.048	-0.036	58.625	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	102	VAL	0	0.014	0.013	58.632	0.000	0.000	0.000	0.000	0.000	0.000
102	C	103	ILE	0	0.058	0.030	55.317	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	104	LYS	1	0.820	0.928	51.192	0.046	0.046	0.000	0.000	0.000	0.000
104	C	105	PRO	0	0.036	0.015	52.872	-0.002	-0.002	0.000	0.000	0.000	0.000
105	C	106	ALA	0	0.034	0.016	52.052	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	107	ILE	0	-0.008	-0.006	49.362	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	108	ASP	-1	-0.864	-0.926	48.418	-0.051	-0.051	0.000	0.000	0.000	0.000
108	C	109	LYS	1	0.825	0.901	47.335	0.036	0.036	0.000	0.000	0.000	0.000
109	C	110	PHE	0	0.049	0.029	44.847	-0.002	-0.002	0.000	0.000	0.000	0.000
110	C	111	ALA	0	0.008	0.003	44.090	-0.002	-0.002	0.000	0.000	0.000	0.000
111	C	112	ARG	1	0.934	0.962	42.643	0.048	0.048	0.000	0.000	0.000	0.000
112	C	113	GLU	-1	-0.878	-0.936	42.142	-0.045	-0.045	0.000	0.000	0.000	0.000
113	C	114	GLN	0	0.017	0.020	40.939	0.000	0.000	0.000	0.000	0.000	0.000
114	C	115	VAL	0	-0.042	-0.015	37.479	-0.003	-0.003	0.000	0.000	0.000	0.000
115	C	116	SER	0	-0.078	-0.055	37.246	-0.003	-0.003	0.000	0.000	0.000	0.000
116	C	117	ILE	0	-0.017	0.006	36.202	0.000	0.000	0.000	0.000	0.000	0.000
117	C	118	PHE	0	-0.033	-0.024	31.960	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	119	PHE	0	-0.059	-0.008	31.678	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:PRO)