FMO DATABASE

FMODB ID: YVR22

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

Total energy (hartree)

FMO2-HF: Electronic energy	-747977.558844
FMO2-HF: Nuclear repulsion	699423.351118
FMO2-HF: Total energy	-48554.207725
FMO2-MP2: Total energy	-48692.132357

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.
-1.41	0.117	-0.009	-0.624	-0.894	0.003

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 : 0.016 / q_NPA : -0.014

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	0.049	0.023	3.840	-1.237	0.290	-0.009	-0.624	-0.894	0.003
4	C	5	GLN	0	-0.029	-0.017	6.275	0.412	0.412	0.000	0.000	0.000	0.000
5	C	6	THR	0	0.028	0.015	10.114	-0.028	-0.028	0.000	0.000	0.000	0.000
6	C	7	TYR	0	0.004	0.003	12.547	0.023	0.023	0.000	0.000	0.000	0.000
7	C	8	VAL	0	0.003	0.013	15.052	0.006	0.006	0.000	0.000	0.000	0.000
8	C	9	ASN	0	0.021	0.010	17.698	0.028	0.028	0.000	0.000	0.000	0.000
9	C	10	ASN	0	0.061	0.013	20.970	-0.016	-0.016	0.000	0.000	0.000	0.000
10	C	11	ASN	0	0.051	0.038	23.101	-0.002	-0.002	0.000	0.000	0.000	0.000
11	C	12	VAL	0	0.030	0.009	17.589	-0.004	-0.004	0.000	0.000	0.000	0.000
12	C	13	TYR	0	-0.014	-0.008	17.879	-0.014	-0.014	0.000	0.000	0.000	0.000
13	C	14	GLU	-1	-0.905	-0.953	19.903	-0.088	-0.088	0.000	0.000	0.000	0.000
14	C	15	GLN	0	0.035	0.016	21.480	-0.006	-0.006	0.000	0.000	0.000	0.000
15	C	16	ILE	0	-0.020	-0.006	15.230	-0.006	-0.006	0.000	0.000	0.000	0.000
16	C	17	THR	0	-0.043	-0.034	19.021	0.010	0.010	0.000	0.000	0.000	0.000
17	C	18	ASP	-1	-0.890	-0.929	20.889	-0.080	-0.080	0.000	0.000	0.000	0.000
18	C	19	LEU	0	-0.032	-0.023	19.231	0.005	0.005	0.000	0.000	0.000	0.000
19	C	20	VAL	0	-0.049	-0.020	17.024	0.005	0.005	0.000	0.000	0.000	0.000
20	C	21	THR	0	-0.030	-0.017	19.753	0.021	0.021	0.000	0.000	0.000	0.000
21	C	22	ILE	0	-0.023	-0.014	23.435	0.010	0.010	0.000	0.000	0.000	0.000
22	C	23	ARG	1	0.858	0.911	19.256	0.158	0.158	0.000	0.000	0.000	0.000
23	C	24	LYS	1	0.844	0.912	19.886	-0.005	-0.005	0.000	0.000	0.000	0.000
24	C	25	GLN	0	-0.056	-0.016	23.161	0.007	0.007	0.000	0.000	0.000	0.000
25	C	26	GLU	-1	-0.872	-0.922	23.741	-0.105	-0.105	0.000	0.000	0.000	0.000
26	C	27	GLY	0	-0.014	0.000	25.383	0.000	0.000	0.000	0.000	0.000	0.000
27	C	28	ILE	0	-0.052	-0.024	18.823	0.005	0.005	0.000	0.000	0.000	0.000
28	C	29	GLU	-1	-0.856	-0.928	20.396	0.028	0.028	0.000	0.000	0.000	0.000
29	C	30	GLU	-1	-0.932	-0.967	15.609	-0.029	-0.029	0.000	0.000	0.000	0.000
30	C	31	ALA	0	-0.015	0.012	15.384	-0.010	-0.010	0.000	0.000	0.000	0.000
31	C	32	SER	0	-0.001	-0.018	12.671	0.005	0.005	0.000	0.000	0.000	0.000
32	C	33	LEU	0	0.062	0.029	14.445	-0.049	-0.049	0.000	0.000	0.000	0.000
33	C	34	SER	0	0.006	0.010	8.919	-0.071	-0.071	0.000	0.000	0.000	0.000
34	C	35	ASN	0	0.034	0.015	10.153	-0.180	-0.180	0.000	0.000	0.000	0.000
35	C	36	VAL	0	0.051	0.023	11.490	-0.087	-0.087	0.000	0.000	0.000	0.000
36	C	37	SER	0	-0.020	-0.037	11.035	-0.021	-0.021	0.000	0.000	0.000	0.000
37	C	38	SER	0	-0.066	-0.042	8.034	-0.208	-0.208	0.000	0.000	0.000	0.000
38	C	39	MET	0	0.030	0.031	9.735	-0.006	-0.006	0.000	0.000	0.000	0.000
39	C	40	LEU	0	0.017	-0.003	13.012	0.027	0.027	0.000	0.000	0.000	0.000
40	C	41	LEU	0	-0.020	-0.005	8.189	0.030	0.030	0.000	0.000	0.000	0.000
41	C	42	GLU	-1	-0.878	-0.920	9.744	-0.830	-0.830	0.000	0.000	0.000	0.000
42	C	43	LEU	0	-0.080	-0.033	11.937	0.075	0.075	0.000	0.000	0.000	0.000
43	C	44	GLY	0	0.039	0.008	14.751	0.037	0.037	0.000	0.000	0.000	0.000
44	C	45	LEU	0	-0.002	-0.007	9.351	0.049	0.049	0.000	0.000	0.000	0.000
45	C	46	ARG	1	0.962	0.991	13.980	0.410	0.410	0.000	0.000	0.000	0.000
46	C	47	VAL	0	-0.014	-0.008	16.421	0.043	0.043	0.000	0.000	0.000	0.000
47	C	48	TYR	0	-0.012	-0.014	16.545	0.034	0.034	0.000	0.000	0.000	0.000
48	C	49	MET	0	0.029	0.004	16.166	0.020	0.020	0.000	0.000	0.000	0.000
49	C	50	ILE	0	-0.011	0.004	18.716	0.029	0.029	0.000	0.000	0.000	0.000
50	C	51	GLN	0	-0.001	-0.011	21.717	0.030	0.030	0.000	0.000	0.000	0.000
51	C	52	GLN	0	-0.074	-0.037	20.391	0.005	0.005	0.000	0.000	0.000	0.000
52	C	53	GLU	-1	-0.770	-0.890	22.004	-0.183	-0.183	0.000	0.000	0.000	0.000
53	C	54	LYS	1	0.815	0.908	24.252	0.158	0.158	0.000	0.000	0.000	0.000
54	C	55	ARG	1	0.855	0.934	21.604	0.229	0.229	0.000	0.000	0.000	0.000
55	C	56	GLU	-1	-0.881	-0.904	23.767	-0.189	-0.189	0.000	0.000	0.000	0.000
56	C	57	GLY	0	0.013	-0.009	27.871	0.012	0.012	0.000	0.000	0.000	0.000
57	C	58	GLY	0	-0.086	-0.023	28.641	0.002	0.002	0.000	0.000	0.000	0.000
58	C	59	PHE	0	0.008	0.002	25.401	-0.005	-0.005	0.000	0.000	0.000	0.000
59	C	60	ASN	0	0.002	-0.027	25.633	0.003	0.003	0.000	0.000	0.000	0.000
60	C	61	GLN	0	0.048	0.019	24.309	0.008	0.008	0.000	0.000	0.000	0.000
61	C	62	MET	0	0.015	0.020	26.148	0.013	0.013	0.000	0.000	0.000	0.000
62	C	63	GLU	-1	-0.808	-0.888	28.440	-0.100	-0.100	0.000	0.000	0.000	0.000
63	C	64	TYR	0	0.030	0.012	29.980	0.008	0.008	0.000	0.000	0.000	0.000
64	C	65	ASN	0	0.009	-0.011	27.541	0.012	0.012	0.000	0.000	0.000	0.000
65	C	66	LYS	1	0.829	0.906	31.859	0.110	0.110	0.000	0.000	0.000	0.000
66	C	67	LEU	0	0.028	0.011	34.458	0.007	0.007	0.000	0.000	0.000	0.000
67	C	68	MET	0	0.007	0.012	33.894	0.007	0.007	0.000	0.000	0.000	0.000
68	C	69	LEU	0	0.013	0.010	35.505	0.006	0.006	0.000	0.000	0.000	0.000
69	C	70	GLU	-1	-0.864	-0.908	37.437	-0.063	-0.063	0.000	0.000	0.000	0.000
70	C	71	ASN	0	0.018	-0.005	39.725	0.008	0.008	0.000	0.000	0.000	0.000
71	C	72	VAL	0	0.005	0.008	38.503	0.004	0.004	0.000	0.000	0.000	0.000
72	C	73	SER	0	-0.050	-0.034	40.884	0.004	0.004	0.000	0.000	0.000	0.000
73	C	74	ARG	1	0.854	0.916	43.299	0.065	0.065	0.000	0.000	0.000	0.000
74	C	75	VAL	0	0.029	0.015	44.413	0.003	0.003	0.000	0.000	0.000	0.000
75	C	76	ARG	1	0.988	0.999	44.204	0.053	0.053	0.000	0.000	0.000	0.000
76	C	77	ALA	0	-0.001	0.009	46.869	0.003	0.003	0.000	0.000	0.000	0.000
77	C	78	MET	0	0.013	-0.002	48.082	0.003	0.003	0.000	0.000	0.000	0.000
78	C	79	CYS	0	-0.016	-0.016	48.911	0.002	0.002	0.000	0.000	0.000	0.000
79	C	80	THR	0	-0.058	-0.029	50.292	0.002	0.002	0.000	0.000	0.000	0.000
80	C	81	GLU	-1	-0.798	-0.889	52.786	-0.034	-0.034	0.000	0.000	0.000	0.000
81	C	82	ILE	0	0.025	0.011	53.028	0.002	0.002	0.000	0.000	0.000	0.000
82	C	83	LEU	0	-0.002	0.025	54.044	0.002	0.002	0.000	0.000	0.000	0.000
83	C	84	LYS	1	0.805	0.881	55.820	0.036	0.036	0.000	0.000	0.000	0.000
84	C	85	MET	0	-0.013	-0.011	57.977	0.001	0.001	0.000	0.000	0.000	0.000
85	C	86	SER	0	-0.013	-0.016	58.376	0.001	0.001	0.000	0.000	0.000	0.000
86	C	87	VAL	0	-0.062	-0.023	59.637	0.001	0.001	0.000	0.000	0.000	0.000
87	C	88	LEU	0	-0.026	-0.020	62.278	0.001	0.001	0.000	0.000	0.000	0.000
88	C	89	ASN	0	-0.020	-0.001	64.426	0.001	0.001	0.000	0.000	0.000	0.000
89	C	90	GLN	0	-0.017	-0.012	66.212	0.001	0.001	0.000	0.000	0.000	0.000
90	C	91	GLU	-1	-0.833	-0.914	67.128	-0.021	-0.021	0.000	0.000	0.000	0.000
91	C	92	SER	0	-0.040	-0.029	63.420	0.000	0.000	0.000	0.000	0.000	0.000
92	C	93	ILE	0	-0.006	0.017	65.654	0.000	0.000	0.000	0.000	0.000	0.000
93	C	94	ALA	0	-0.017	-0.011	68.167	0.001	0.001	0.000	0.000	0.000	0.000
94	C	95	SER	0	-0.052	-0.035	65.897	0.001	0.001	0.000	0.000	0.000	0.000
95	C	96	GLY	0	0.014	0.022	68.051	0.000	0.000	0.000	0.000	0.000	0.000
96	C	97	ASN	0	-0.081	-0.055	63.294	0.000	0.000	0.000	0.000	0.000	0.000
97	C	98	PHE	0	-0.008	-0.019	58.949	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	99	ASP	-1	-0.859	-0.917	61.763	-0.022	-0.022	0.000	0.000	0.000	0.000
99	C	100	TYR	0	0.034	0.005	56.601	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	101	ALA	0	-0.021	-0.020	58.880	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	102	VAL	0	0.006	0.009	59.219	0.000	0.000	0.000	0.000	0.000	0.000
102	C	103	ILE	0	0.056	0.022	55.732	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	104	LYS	1	0.809	0.903	51.272	0.035	0.035	0.000	0.000	0.000	0.000
104	C	105	PRO	0	0.007	0.000	53.302	-0.002	-0.002	0.000	0.000	0.000	0.000
105	C	106	ALA	0	0.017	0.013	52.854	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	107	ILE	0	0.017	0.007	49.512	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	108	ASP	-1	-0.800	-0.886	48.850	-0.038	-0.038	0.000	0.000	0.000	0.000
108	C	109	LYS	1	0.778	0.874	48.125	0.026	0.026	0.000	0.000	0.000	0.000
109	C	110	PHE	0	0.053	0.027	45.650	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	111	ALA	0	-0.006	-0.003	44.618	-0.002	-0.002	0.000	0.000	0.000	0.000
111	C	112	ARG	1	0.883	0.930	43.188	0.032	0.032	0.000	0.000	0.000	0.000
112	C	113	GLU	-1	-0.816	-0.874	42.802	-0.030	-0.030	0.000	0.000	0.000	0.000
113	C	114	GLN	0	0.020	0.017	41.470	0.001	0.001	0.000	0.000	0.000	0.000
114	C	115	VAL	0	-0.032	-0.011	38.176	-0.003	-0.003	0.000	0.000	0.000	0.000
115	C	116	SER	0	-0.056	-0.051	37.985	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	117	ILE	0	-0.034	-0.008	36.727	0.001	0.001	0.000	0.000	0.000	0.000
117	C	118	PHE	0	-0.036	-0.018	32.857	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	119	PHE	0	-0.045	-0.003	32.870	-0.004	-0.004	0.000	0.000	0.000	0.000

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