FMO DATABASE

FMODB ID: 5JGZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-747476.048775
FMO2-HF: Nuclear repulsion	698922.530588
FMO2-HF: Total energy	-48553.518187
FMO2-MP2: Total energy	-48691.614093

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.
-1.089	0.802	-0.027	-0.827	-1.037	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 : 0.035 / q_NPA : -0.005

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	0.046	0.015	3.787	-0.707	1.184	-0.027	-0.827	-1.037	0.003
4	C	5	GLN	0	-0.019	-0.003	6.387	0.251	0.251	0.000	0.000	0.000	0.000
5	C	6	THR	0	0.024	0.017	10.087	0.004	0.004	0.000	0.000	0.000	0.000
6	C	7	TYR	0	-0.001	-0.007	12.461	0.022	0.022	0.000	0.000	0.000	0.000
7	C	8	VAL	0	0.008	0.015	15.299	0.002	0.002	0.000	0.000	0.000	0.000
8	C	9	ASN	0	0.016	0.007	17.975	0.025	0.025	0.000	0.000	0.000	0.000
9	C	10	ASN	0	0.078	0.005	21.252	-0.022	-0.022	0.000	0.000	0.000	0.000
10	C	11	ASN	0	0.023	0.030	23.646	0.003	0.003	0.000	0.000	0.000	0.000
11	C	12	VAL	0	0.040	0.015	17.627	-0.007	-0.007	0.000	0.000	0.000	0.000
12	C	13	TYR	0	-0.005	-0.011	17.771	-0.023	-0.023	0.000	0.000	0.000	0.000
13	C	14	GLU	-1	-0.897	-0.936	20.276	-0.143	-0.143	0.000	0.000	0.000	0.000
14	C	15	GLN	0	0.009	-0.004	21.730	-0.005	-0.005	0.000	0.000	0.000	0.000
15	C	16	ILE	0	-0.022	-0.009	15.701	-0.010	-0.010	0.000	0.000	0.000	0.000
16	C	17	THR	0	-0.020	-0.017	19.291	0.001	0.001	0.000	0.000	0.000	0.000
17	C	18	ASP	-1	-0.896	-0.947	20.432	-0.142	-0.142	0.000	0.000	0.000	0.000
18	C	19	LEU	0	-0.045	-0.025	19.492	0.006	0.006	0.000	0.000	0.000	0.000
19	C	20	VAL	0	-0.058	-0.022	16.964	0.003	0.003	0.000	0.000	0.000	0.000
20	C	21	THR	0	-0.016	-0.005	19.703	0.021	0.021	0.000	0.000	0.000	0.000
21	C	22	ILE	0	-0.019	-0.015	23.287	0.011	0.011	0.000	0.000	0.000	0.000
22	C	23	ARG	1	0.878	0.925	19.036	0.260	0.260	0.000	0.000	0.000	0.000
23	C	24	LYS	1	0.873	0.948	19.390	0.130	0.130	0.000	0.000	0.000	0.000
24	C	25	GLN	0	-0.053	-0.020	22.920	0.013	0.013	0.000	0.000	0.000	0.000
25	C	26	GLU	-1	-0.895	-0.937	23.733	-0.173	-0.173	0.000	0.000	0.000	0.000
26	C	27	GLY	0	-0.028	-0.012	25.345	-0.001	-0.001	0.000	0.000	0.000	0.000
27	C	28	ILE	0	-0.009	0.001	18.869	0.003	0.003	0.000	0.000	0.000	0.000
28	C	29	GLU	-1	-0.873	-0.937	20.112	-0.076	-0.076	0.000	0.000	0.000	0.000
29	C	30	GLU	-1	-0.964	-0.977	15.816	-0.162	-0.162	0.000	0.000	0.000	0.000
30	C	31	ALA	0	-0.015	0.006	15.532	-0.043	-0.043	0.000	0.000	0.000	0.000
31	C	32	SER	0	-0.039	-0.052	12.510	0.007	0.007	0.000	0.000	0.000	0.000
32	C	33	LEU	0	0.097	0.046	13.983	-0.058	-0.058	0.000	0.000	0.000	0.000
33	C	34	SER	0	-0.011	0.010	8.625	-0.045	-0.045	0.000	0.000	0.000	0.000
34	C	35	ASN	0	0.056	0.015	10.437	-0.140	-0.140	0.000	0.000	0.000	0.000
35	C	36	VAL	0	0.048	0.033	11.329	-0.066	-0.066	0.000	0.000	0.000	0.000
36	C	37	SER	0	-0.004	-0.026	11.235	0.017	0.017	0.000	0.000	0.000	0.000
37	C	38	SER	0	-0.052	-0.020	8.250	-0.222	-0.222	0.000	0.000	0.000	0.000
38	C	39	MET	0	0.015	0.026	9.936	0.035	0.035	0.000	0.000	0.000	0.000
39	C	40	LEU	0	0.005	-0.011	13.011	0.049	0.049	0.000	0.000	0.000	0.000
40	C	41	LEU	0	-0.024	-0.007	8.349	0.052	0.052	0.000	0.000	0.000	0.000
41	C	42	GLU	-1	-0.894	-0.939	9.803	-0.987	-0.987	0.000	0.000	0.000	0.000
42	C	43	LEU	0	-0.079	-0.036	12.205	0.094	0.094	0.000	0.000	0.000	0.000
43	C	44	GLY	0	0.033	0.000	14.994	0.057	0.057	0.000	0.000	0.000	0.000
44	C	45	LEU	0	0.002	-0.004	9.772	0.060	0.060	0.000	0.000	0.000	0.000
45	C	46	ARG	1	0.953	0.992	14.461	0.475	0.475	0.000	0.000	0.000	0.000
46	C	47	VAL	0	0.011	0.015	17.117	0.046	0.046	0.000	0.000	0.000	0.000
47	C	48	TYR	0	-0.001	0.014	16.655	0.036	0.036	0.000	0.000	0.000	0.000
48	C	49	MET	0	0.043	0.002	15.921	0.023	0.023	0.000	0.000	0.000	0.000
49	C	50	ILE	0	-0.019	0.002	18.959	0.035	0.035	0.000	0.000	0.000	0.000
50	C	51	GLN	0	-0.027	-0.035	21.940	0.030	0.030	0.000	0.000	0.000	0.000
51	C	52	GLN	0	-0.084	-0.050	20.743	0.009	0.009	0.000	0.000	0.000	0.000
52	C	53	GLU	-1	-0.858	-0.948	22.235	-0.188	-0.188	0.000	0.000	0.000	0.000
53	C	54	LYS	1	0.816	0.912	24.347	0.171	0.171	0.000	0.000	0.000	0.000
54	C	55	ARG	1	0.857	0.935	22.186	0.228	0.228	0.000	0.000	0.000	0.000
55	C	56	GLU	-1	-0.890	-0.911	23.823	-0.186	-0.186	0.000	0.000	0.000	0.000
56	C	57	GLY	0	0.016	0.020	27.915	0.011	0.011	0.000	0.000	0.000	0.000
57	C	58	GLY	0	-0.076	-0.036	29.068	-0.003	-0.003	0.000	0.000	0.000	0.000
58	C	59	PHE	0	0.046	0.035	26.056	-0.003	-0.003	0.000	0.000	0.000	0.000
59	C	60	ASN	0	0.055	-0.016	26.598	-0.009	-0.009	0.000	0.000	0.000	0.000
60	C	61	GLN	0	0.064	0.023	24.272	0.012	0.012	0.000	0.000	0.000	0.000
61	C	62	MET	0	0.016	0.030	26.204	0.014	0.014	0.000	0.000	0.000	0.000
62	C	63	GLU	-1	-0.826	-0.903	28.898	-0.115	-0.115	0.000	0.000	0.000	0.000
63	C	64	TYR	0	0.006	0.002	30.251	0.009	0.009	0.000	0.000	0.000	0.000
64	C	65	ASN	0	0.007	-0.020	27.784	0.014	0.014	0.000	0.000	0.000	0.000
65	C	66	LYS	1	0.870	0.931	31.984	0.119	0.119	0.000	0.000	0.000	0.000
66	C	67	LEU	0	0.018	0.003	34.694	0.007	0.007	0.000	0.000	0.000	0.000
67	C	68	MET	0	-0.011	0.002	34.078	0.008	0.008	0.000	0.000	0.000	0.000
68	C	69	LEU	0	0.017	0.016	35.677	0.006	0.006	0.000	0.000	0.000	0.000
69	C	70	GLU	-1	-0.867	-0.909	37.540	-0.072	-0.072	0.000	0.000	0.000	0.000
70	C	71	ASN	0	0.042	0.015	39.962	0.008	0.008	0.000	0.000	0.000	0.000
71	C	72	VAL	0	0.000	0.005	38.581	0.005	0.005	0.000	0.000	0.000	0.000
72	C	73	SER	0	-0.038	-0.032	40.745	0.004	0.004	0.000	0.000	0.000	0.000
73	C	74	ARG	1	0.858	0.912	43.102	0.072	0.072	0.000	0.000	0.000	0.000
74	C	75	VAL	0	0.027	0.011	44.666	0.004	0.004	0.000	0.000	0.000	0.000
75	C	76	ARG	1	0.986	1.008	43.990	0.063	0.063	0.000	0.000	0.000	0.000
76	C	77	ALA	0	-0.007	0.003	46.831	0.003	0.003	0.000	0.000	0.000	0.000
77	C	78	MET	0	0.013	-0.003	48.153	0.003	0.003	0.000	0.000	0.000	0.000
78	C	79	CYS	0	0.000	-0.009	49.034	0.003	0.003	0.000	0.000	0.000	0.000
79	C	80	THR	0	-0.058	-0.023	50.203	0.002	0.002	0.000	0.000	0.000	0.000
80	C	81	GLU	-1	-0.812	-0.888	52.675	-0.041	-0.041	0.000	0.000	0.000	0.000
81	C	82	ILE	0	0.022	0.004	53.117	0.002	0.002	0.000	0.000	0.000	0.000
82	C	83	LEU	0	-0.008	0.008	53.852	0.002	0.002	0.000	0.000	0.000	0.000
83	C	84	LYS	1	0.797	0.868	55.878	0.043	0.043	0.000	0.000	0.000	0.000
84	C	85	MET	0	-0.007	0.000	58.221	0.002	0.002	0.000	0.000	0.000	0.000
85	C	86	SER	0	-0.008	-0.013	58.633	0.001	0.001	0.000	0.000	0.000	0.000
86	C	87	VAL	0	-0.049	-0.011	59.657	0.001	0.001	0.000	0.000	0.000	0.000
87	C	88	LEU	0	-0.026	-0.010	62.234	0.001	0.001	0.000	0.000	0.000	0.000
88	C	89	ASN	0	-0.058	-0.023	64.357	0.001	0.001	0.000	0.000	0.000	0.000
89	C	90	GLN	0	0.004	0.000	66.148	0.001	0.001	0.000	0.000	0.000	0.000
90	C	91	GLU	-1	-0.845	-0.922	67.031	-0.024	-0.024	0.000	0.000	0.000	0.000
91	C	92	SER	0	-0.043	-0.032	63.489	0.000	0.000	0.000	0.000	0.000	0.000
92	C	93	ILE	0	0.005	0.013	65.661	0.000	0.000	0.000	0.000	0.000	0.000
93	C	94	ALA	0	-0.025	-0.010	68.049	0.001	0.001	0.000	0.000	0.000	0.000
94	C	95	SER	0	-0.084	-0.049	65.691	0.000	0.000	0.000	0.000	0.000	0.000
95	C	96	GLY	0	0.034	0.024	67.534	0.000	0.000	0.000	0.000	0.000	0.000
96	C	97	ASN	0	-0.053	-0.025	62.722	0.000	0.000	0.000	0.000	0.000	0.000
97	C	98	PHE	0	-0.041	-0.044	58.907	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	99	ASP	-1	-0.806	-0.884	62.091	-0.026	-0.026	0.000	0.000	0.000	0.000
99	C	100	TYR	0	0.027	-0.009	56.305	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	101	ALA	0	-0.052	-0.035	58.850	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	102	VAL	0	0.001	0.004	59.011	0.000	0.000	0.000	0.000	0.000	0.000
102	C	103	ILE	0	0.067	0.035	55.589	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	104	LYS	1	0.814	0.909	51.055	0.043	0.043	0.000	0.000	0.000	0.000
104	C	105	PRO	0	0.021	0.007	53.098	-0.002	-0.002	0.000	0.000	0.000	0.000
105	C	106	ALA	0	0.029	0.017	52.282	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	107	ILE	0	0.007	0.003	49.483	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	108	ASP	-1	-0.845	-0.909	48.634	-0.047	-0.047	0.000	0.000	0.000	0.000
108	C	109	LYS	1	0.768	0.852	47.570	0.033	0.033	0.000	0.000	0.000	0.000
109	C	110	PHE	0	0.024	0.017	45.222	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	111	ALA	0	0.010	0.004	44.290	-0.002	-0.002	0.000	0.000	0.000	0.000
111	C	112	ARG	1	0.944	0.964	42.856	0.042	0.042	0.000	0.000	0.000	0.000
112	C	113	GLU	-1	-0.806	-0.875	42.374	-0.040	-0.040	0.000	0.000	0.000	0.000
113	C	114	GLN	0	0.016	0.021	41.127	0.000	0.000	0.000	0.000	0.000	0.000
114	C	115	VAL	0	-0.033	-0.016	37.704	-0.003	-0.003	0.000	0.000	0.000	0.000
115	C	116	SER	0	-0.074	-0.050	37.469	-0.003	-0.003	0.000	0.000	0.000	0.000
116	C	117	ILE	0	-0.027	-0.003	36.473	0.001	0.001	0.000	0.000	0.000	0.000
117	C	118	PHE	0	-0.031	-0.018	32.392	0.000	0.000	0.000	0.000	0.000	0.000
118	C	119	PHE	0	-0.052	-0.006	32.097	-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)