FMO DATABASE

FMODB ID: KGQ73

Calculation Name: 3ON0-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ON0

Chain ID: D

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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-623723.390239
FMO2-HF: Nuclear repulsion	579936.532265
FMO2-HF: Total energy	-43786.857975
FMO2-MP2: Total energy	-43911.58707

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(D:2:PRO)

Summations of interaction energy for fragment #1(D: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.
-1.577	-0.054	-0.01	-0.632	-0.881	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.015

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	D	4	ILE	0	0.057	0.027	3.865	-1.300	0.223	-0.010	-0.632	-0.881	0.003
4	D	5	GLN	0	-0.029	-0.017	6.396	0.445	0.445	0.000	0.000	0.000	0.000
5	D	6	THR	0	0.029	0.015	10.176	-0.031	-0.031	0.000	0.000	0.000	0.000
6	D	7	TYR	0	0.001	0.001	12.651	0.027	0.027	0.000	0.000	0.000	0.000
7	D	8	VAL	0	0.005	0.014	15.172	0.005	0.005	0.000	0.000	0.000	0.000
8	D	9	ASN	0	0.017	0.008	17.804	0.030	0.030	0.000	0.000	0.000	0.000
9	D	10	ASN	0	0.061	0.012	21.110	-0.016	-0.016	0.000	0.000	0.000	0.000
10	D	11	ASN	0	0.058	0.041	23.252	0.000	0.000	0.000	0.000	0.000	0.000
11	D	12	VAL	0	0.029	0.009	17.736	-0.003	-0.003	0.000	0.000	0.000	0.000
12	D	13	TYR	0	-0.014	-0.009	17.852	-0.014	-0.014	0.000	0.000	0.000	0.000
13	D	14	GLU	-1	-0.908	-0.954	20.054	-0.091	-0.091	0.000	0.000	0.000	0.000
14	D	15	GLN	0	0.031	0.013	21.596	-0.003	-0.003	0.000	0.000	0.000	0.000
15	D	16	ILE	0	-0.020	-0.006	15.376	-0.005	-0.005	0.000	0.000	0.000	0.000
16	D	17	THR	0	-0.033	-0.030	19.155	0.011	0.011	0.000	0.000	0.000	0.000
17	D	18	ASP	-1	-0.895	-0.931	20.894	-0.080	-0.080	0.000	0.000	0.000	0.000
18	D	19	LEU	0	-0.032	-0.022	19.350	0.006	0.006	0.000	0.000	0.000	0.000
19	D	20	VAL	0	-0.050	-0.021	17.039	0.006	0.006	0.000	0.000	0.000	0.000
20	D	21	THR	0	-0.026	-0.015	19.772	0.022	0.022	0.000	0.000	0.000	0.000
21	D	22	ILE	0	-0.025	-0.014	23.459	0.011	0.011	0.000	0.000	0.000	0.000
22	D	23	ARG	1	0.859	0.912	19.239	0.157	0.157	0.000	0.000	0.000	0.000
23	D	24	LYS	1	0.845	0.911	19.954	-0.009	-0.009	0.000	0.000	0.000	0.000
24	D	25	GLN	0	-0.057	-0.016	23.194	0.008	0.008	0.000	0.000	0.000	0.000
25	D	26	GLU	-1	-0.874	-0.922	23.718	-0.104	-0.104	0.000	0.000	0.000	0.000
26	D	27	GLY	0	-0.015	-0.002	25.396	0.000	0.000	0.000	0.000	0.000	0.000
27	D	28	ILE	0	-0.052	-0.022	18.835	0.006	0.006	0.000	0.000	0.000	0.000
28	D	29	GLU	-1	-0.853	-0.926	20.407	0.031	0.031	0.000	0.000	0.000	0.000
29	D	30	GLU	-1	-0.938	-0.970	15.697	-0.020	-0.020	0.000	0.000	0.000	0.000
30	D	31	ALA	0	-0.015	0.012	15.439	-0.008	-0.008	0.000	0.000	0.000	0.000
31	D	32	SER	0	-0.001	-0.019	12.735	0.004	0.004	0.000	0.000	0.000	0.000
32	D	33	LEU	0	0.065	0.029	14.386	-0.049	-0.049	0.000	0.000	0.000	0.000
33	D	34	SER	0	0.006	0.010	8.950	-0.073	-0.073	0.000	0.000	0.000	0.000
34	D	35	ASN	0	0.030	0.014	10.131	-0.183	-0.183	0.000	0.000	0.000	0.000
35	D	36	VAL	0	0.049	0.022	11.527	-0.088	-0.088	0.000	0.000	0.000	0.000
36	D	37	SER	0	-0.018	-0.034	11.100	-0.024	-0.024	0.000	0.000	0.000	0.000
37	D	38	SER	0	-0.069	-0.044	8.004	-0.216	-0.216	0.000	0.000	0.000	0.000
38	D	39	MET	0	0.023	0.027	9.778	-0.013	-0.013	0.000	0.000	0.000	0.000
39	D	40	LEU	0	0.014	-0.005	12.993	0.024	0.024	0.000	0.000	0.000	0.000
40	D	41	LEU	0	-0.020	-0.005	8.226	0.023	0.023	0.000	0.000	0.000	0.000
41	D	42	GLU	-1	-0.888	-0.925	9.763	-0.828	-0.828	0.000	0.000	0.000	0.000
42	D	43	LEU	0	-0.088	-0.037	11.971	0.075	0.075	0.000	0.000	0.000	0.000
43	D	44	GLY	0	0.039	0.007	14.732	0.035	0.035	0.000	0.000	0.000	0.000
44	D	45	LEU	0	-0.040	-0.023	9.271	0.041	0.041	0.000	0.000	0.000	0.000
45	D	46	ARG	1	0.900	0.966	13.912	0.410	0.410	0.000	0.000	0.000	0.000
46	D	47	VAL	0	-0.077	-0.030	16.488	0.073	0.073	0.000	0.000	0.000	0.000
47	D	59	PHE	0	0.062	0.029	22.162	0.005	0.005	0.000	0.000	0.000	0.000
48	D	60	ASN	0	-0.002	-0.021	22.338	-0.011	-0.011	0.000	0.000	0.000	0.000
49	D	61	GLN	0	0.089	0.038	24.425	0.013	0.013	0.000	0.000	0.000	0.000
50	D	62	MET	0	0.026	0.033	26.377	0.014	0.014	0.000	0.000	0.000	0.000
51	D	63	GLU	-1	-0.799	-0.886	26.931	-0.132	-0.132	0.000	0.000	0.000	0.000
52	D	64	TYR	0	0.008	0.002	28.474	0.009	0.009	0.000	0.000	0.000	0.000
53	D	65	ASN	0	-0.010	-0.023	30.281	0.014	0.014	0.000	0.000	0.000	0.000
54	D	66	LYS	1	0.840	0.914	30.200	0.137	0.137	0.000	0.000	0.000	0.000
55	D	67	LEU	0	0.022	0.006	31.557	0.006	0.006	0.000	0.000	0.000	0.000
56	D	68	MET	0	0.000	0.007	34.147	0.006	0.006	0.000	0.000	0.000	0.000
57	D	69	LEU	0	0.024	0.016	36.388	0.006	0.006	0.000	0.000	0.000	0.000
58	D	70	GLU	-1	-0.867	-0.909	37.508	-0.077	-0.077	0.000	0.000	0.000	0.000
59	D	71	ASN	0	0.015	-0.007	37.405	0.007	0.007	0.000	0.000	0.000	0.000
60	D	72	VAL	0	0.003	0.007	40.454	0.004	0.004	0.000	0.000	0.000	0.000
61	D	73	SER	0	-0.047	-0.033	41.773	0.005	0.005	0.000	0.000	0.000	0.000
62	D	74	ARG	1	0.856	0.919	39.669	0.077	0.077	0.000	0.000	0.000	0.000
63	D	75	VAL	0	0.027	0.014	44.166	0.003	0.003	0.000	0.000	0.000	0.000
64	D	76	ARG	1	0.993	1.000	46.367	0.048	0.048	0.000	0.000	0.000	0.000
65	D	77	ALA	0	-0.008	0.007	47.858	0.003	0.003	0.000	0.000	0.000	0.000
66	D	78	MET	0	0.015	-0.001	46.266	0.002	0.002	0.000	0.000	0.000	0.000
67	D	79	CYS	0	-0.016	-0.016	49.709	0.002	0.002	0.000	0.000	0.000	0.000
68	D	80	THR	0	-0.061	-0.032	52.068	0.002	0.002	0.000	0.000	0.000	0.000
69	D	81	GLU	-1	-0.790	-0.886	53.707	-0.038	-0.038	0.000	0.000	0.000	0.000
70	D	82	ILE	0	0.025	0.008	52.634	0.002	0.002	0.000	0.000	0.000	0.000
71	D	83	LEU	0	-0.002	0.024	56.356	0.002	0.002	0.000	0.000	0.000	0.000
72	D	84	LYS	1	0.786	0.877	56.639	0.039	0.039	0.000	0.000	0.000	0.000
73	D	85	MET	0	-0.007	-0.008	56.621	0.001	0.001	0.000	0.000	0.000	0.000
74	D	86	SER	0	-0.017	-0.018	59.175	0.001	0.001	0.000	0.000	0.000	0.000
75	D	87	VAL	0	-0.052	-0.018	61.834	0.001	0.001	0.000	0.000	0.000	0.000
76	D	88	LEU	0	-0.029	-0.023	63.585	0.001	0.001	0.000	0.000	0.000	0.000
77	D	89	ASN	0	-0.021	-0.001	64.811	0.000	0.000	0.000	0.000	0.000	0.000
78	D	90	GLN	0	-0.017	-0.013	66.739	0.001	0.001	0.000	0.000	0.000	0.000
79	D	91	GLU	-1	-0.831	-0.914	68.391	-0.024	-0.024	0.000	0.000	0.000	0.000
80	D	92	SER	0	-0.050	-0.031	65.109	0.001	0.001	0.000	0.000	0.000	0.000
81	D	93	ILE	0	0.009	0.011	68.023	0.001	0.001	0.000	0.000	0.000	0.000
82	D	94	ALA	0	-0.014	-0.006	70.747	0.001	0.001	0.000	0.000	0.000	0.000
83	D	95	SER	0	-0.074	-0.037	69.752	0.001	0.001	0.000	0.000	0.000	0.000
84	D	96	GLY	0	0.004	0.005	72.174	0.000	0.000	0.000	0.000	0.000	0.000
85	D	97	ASN	0	-0.051	-0.028	68.148	0.000	0.000	0.000	0.000	0.000	0.000
86	D	98	PHE	0	-0.041	-0.025	63.110	-0.001	-0.001	0.000	0.000	0.000	0.000
87	D	99	ASP	-1	-0.771	-0.885	66.188	-0.025	-0.025	0.000	0.000	0.000	0.000
88	D	100	TYR	0	0.035	0.007	59.436	-0.001	-0.001	0.000	0.000	0.000	0.000
89	D	101	ALA	0	-0.032	-0.020	63.568	-0.001	-0.001	0.000	0.000	0.000	0.000
90	D	102	VAL	0	-0.008	0.002	65.675	0.000	0.000	0.000	0.000	0.000	0.000
91	D	103	ILE	0	0.034	0.005	60.490	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	104	LYS	1	0.805	0.903	56.089	0.034	0.034	0.000	0.000	0.000	0.000
93	D	105	PRO	0	0.012	0.002	58.985	-0.001	-0.001	0.000	0.000	0.000	0.000
94	D	106	ALA	0	0.013	0.010	60.074	0.000	0.000	0.000	0.000	0.000	0.000
95	D	107	ILE	0	0.014	0.007	54.842	0.000	0.000	0.000	0.000	0.000	0.000
96	D	108	ASP	-1	-0.825	-0.900	55.286	-0.035	-0.035	0.000	0.000	0.000	0.000
97	D	109	LYS	1	0.774	0.861	55.666	0.024	0.024	0.000	0.000	0.000	0.000
98	D	110	PHE	0	0.046	0.024	52.745	0.000	0.000	0.000	0.000	0.000	0.000
99	D	111	ALA	0	-0.011	-0.005	51.479	-0.001	-0.001	0.000	0.000	0.000	0.000
100	D	112	ARG	1	0.922	0.959	51.326	0.029	0.029	0.000	0.000	0.000	0.000
101	D	113	GLU	-1	-0.815	-0.874	52.540	-0.025	-0.025	0.000	0.000	0.000	0.000
102	D	114	GLN	0	0.017	0.019	49.768	0.001	0.001	0.000	0.000	0.000	0.000
103	D	115	VAL	0	-0.032	-0.013	47.269	-0.001	-0.001	0.000	0.000	0.000	0.000
104	D	116	SER	0	-0.067	-0.056	48.395	0.000	0.000	0.000	0.000	0.000	0.000
105	D	117	ILE	0	-0.029	-0.003	48.405	0.001	0.001	0.000	0.000	0.000	0.000
106	D	118	PHE	0	-0.041	-0.019	44.339	0.001	0.001	0.000	0.000	0.000	0.000
107	D	119	PHE	0	-0.038	-0.005	41.468	0.000	0.000	0.000	0.000	0.000	0.000

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