FMO DATABASE

FMODB ID: 1N9QZ

Calculation Name: 3ON0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ON0

Chain ID: A

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	125
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-778663.424775
FMO2-HF: Nuclear repulsion	727131.543997
FMO2-HF: Total energy	-51531.880777
FMO2-MP2: Total energy	-51678.427278

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:2:PRO)

Summations of interaction energy for fragment #1(A: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.
-1.382	0.377	-0.029	-0.755	-0.976	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : -0.004

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	4	ILE	0	0.053	0.019	3.777	-0.625	1.134	-0.029	-0.755	-0.976	0.003
4	A	5	GLN	0	-0.033	-0.007	6.427	0.250	0.250	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.038	0.021	10.124	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.014	-0.013	12.487	0.022	0.022	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.014	0.015	15.351	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.018	0.010	18.012	0.025	0.025	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.078	0.010	21.318	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	11	ASN	0	0.035	0.031	23.758	0.003	0.003	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.033	0.014	17.713	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.010	-0.014	17.821	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.898	-0.939	20.330	-0.143	-0.143	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.000	-0.010	21.767	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.013	-0.004	15.743	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.011	-0.009	19.399	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.893	-0.941	20.549	-0.143	-0.143	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.056	-0.029	19.613	0.006	0.006	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.062	-0.030	17.071	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.011	-0.006	19.768	0.021	0.021	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.016	-0.010	23.365	0.011	0.011	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.876	0.924	19.096	0.267	0.267	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.862	0.944	19.580	0.128	0.128	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.052	-0.021	22.979	0.013	0.013	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.896	-0.936	23.789	-0.179	-0.179	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.031	-0.013	25.378	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.007	0.000	18.932	0.003	0.003	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.865	-0.938	20.198	-0.080	-0.080	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.974	-0.981	15.844	-0.171	-0.171	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.012	0.013	15.545	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.032	-0.053	12.563	0.007	0.007	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.083	0.043	14.055	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.007	0.006	8.702	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.042	0.013	10.523	-0.143	-0.143	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.068	0.041	11.398	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.001	-0.020	11.322	0.016	0.016	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.049	-0.022	8.342	-0.221	-0.221	0.000	0.000	0.000	0.000
38	A	39	MET	0	0.016	0.027	10.024	0.028	0.028	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.008	-0.015	13.108	0.048	0.048	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.024	-0.010	8.373	0.044	0.044	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.900	-0.945	9.833	-1.020	-1.020	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.079	-0.034	12.307	0.090	0.090	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.033	0.002	15.017	0.060	0.060	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.011	-0.012	9.835	0.056	0.056	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.946	0.979	14.530	0.488	0.488	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.003	0.000	17.186	0.044	0.044	0.000	0.000	0.000	0.000
47	A	48	TYR	0	0.020	0.015	16.579	0.028	0.028	0.000	0.000	0.000	0.000
48	A	49	MET	0	0.028	0.007	15.942	0.018	0.018	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.010	0.012	19.243	0.033	0.033	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.062	-0.038	22.294	0.024	0.024	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.035	-0.020	19.277	0.030	0.030	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.977	-0.970	22.372	-0.198	-0.198	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.821	0.880	24.919	0.192	0.192	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.878	0.949	28.218	0.141	0.141	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.812	-0.903	29.679	-0.157	-0.157	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.026	0.029	29.545	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.020	-0.015	30.532	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.036	-0.006	33.312	0.007	0.007	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.049	0.021	35.917	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.077	0.023	39.145	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	MET	0	0.033	0.034	41.191	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.820	-0.894	43.138	-0.063	-0.063	0.000	0.000	0.000	0.000
63	A	64	TYR	0	0.018	0.008	41.998	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.012	-0.018	43.895	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.846	0.915	46.507	0.062	0.062	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.006	-0.001	45.716	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.001	0.002	45.973	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.030	0.025	48.945	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.868	-0.909	51.794	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.041	0.008	49.809	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.005	0.009	51.556	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.031	-0.029	54.205	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.839	0.908	55.125	0.051	0.051	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.036	0.011	54.754	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.992	1.011	57.835	0.042	0.042	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.005	0.006	60.105	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.012	-0.011	57.622	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	CYS	0	-0.021	-0.017	60.114	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.043	-0.014	63.097	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.795	-0.887	65.864	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.021	0.005	62.813	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.013	0.008	66.602	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.805	0.875	68.123	0.034	0.034	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.016	-0.011	68.253	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.015	-0.007	68.620	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.014	0.001	71.109	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.035	-0.013	73.756	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.062	-0.028	73.446	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.004	-0.007	75.535	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.845	-0.920	74.996	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.034	-0.024	73.393	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.007	0.011	75.611	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.037	-0.018	79.059	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.079	-0.047	76.111	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.015	0.015	78.155	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.047	-0.022	74.327	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.025	-0.033	69.621	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.790	-0.884	74.511	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	100	TYR	0	0.023	-0.002	70.146	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.025	-0.015	74.056	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.026	-0.013	74.121	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.037	0.013	69.300	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.815	0.906	67.953	0.032	0.032	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.016	0.009	69.489	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.001	0.010	69.656	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.010	0.001	64.412	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.839	-0.902	65.072	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.769	0.857	65.674	0.032	0.032	0.000	0.000	0.000	0.000
109	A	110	PHE	0	-0.013	-0.004	59.191	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.001	-0.008	61.044	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.968	0.980	60.967	0.032	0.032	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.803	-0.868	61.988	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	114	GLN	0	0.002	0.005	56.480	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.039	-0.015	57.279	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.014	-0.019	57.597	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.034	-0.012	54.993	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.072	-0.043	50.556	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.041	-0.033	51.759	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.066	0.055	57.063	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.957	-0.978	59.902	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-1.020	-1.003	62.480	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-1.001	-1.008	56.844	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.910	-0.951	57.854	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-1.003	-0.988	58.900	-0.032	-0.032	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.136	-0.067	50.675	-0.002	-0.002	0.000	0.000	0.000	0.000

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