FMO DATABASE

FMODB ID: G68V1

Calculation Name: 5N9J-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N9J

Chain ID: C

ChEMBL ID:

UniProt ID: P87310

Base Structure: X-ray

Registration Date: 2023-06-22

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	111
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-609502.943814
FMO2-HF: Nuclear repulsion	565053.707134
FMO2-HF: Total energy	-44449.23668
FMO2-MP2: Total energy	-44581.497297

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:5:PRO)

Summations of interaction energy for fragment #1(C:5: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.
1.123	2.61	-0.02	-0.702	-0.765	0

Interaction energy analysis for fragmet #1(C:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.043

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].
3	C	7	TYR	0	-0.026	-0.007	3.861	1.656	3.143	-0.020	-0.702	-0.765
4	C	8	HIS	0	0.062	0.022	7.163	-0.238	-0.238	0.000	0.000	0.000
5	C	9	TYR	0	0.021	0.000	9.620	-0.087	-0.087	0.000	0.000	0.000
6	C	10	VAL	0	-0.015	0.006	9.370	-0.020	-0.020	0.000	0.000	0.000
7	C	11	GLY	0	0.005	-0.002	11.528	-0.070	-0.070	0.000	0.000	0.000
8	C	12	SER	0	-0.068	-0.037	13.126	0.005	0.005	0.000	0.000	0.000
9	C	13	VAL	0	-0.026	-0.012	14.145	0.029	0.029	0.000	0.000	0.000
10	C	14	ASP	-1	-0.882	-0.925	17.733	-0.293	-0.293	0.000	0.000	0.000
11	C	15	TYR	0	-0.082	-0.046	19.448	0.038	0.038	0.000	0.000	0.000
12	C	16	GLN	0	0.012	0.005	22.956	-0.017	-0.017	0.000	0.000	0.000
13	C	17	PRO	0	-0.003	-0.009	25.827	0.010	0.010	0.000	0.000	0.000
14	C	18	THR	0	-0.016	-0.013	28.232	0.003	0.003	0.000	0.000	0.000
15	C	19	ARG	1	0.926	0.959	31.471	0.082	0.082	0.000	0.000	0.000
16	C	20	PRO	0	0.010	0.030	33.863	-0.002	-0.002	0.000	0.000	0.000
17	C	21	SER	0	0.056	0.016	33.169	0.000	0.000	0.000	0.000	0.000
18	C	22	ALA	0	0.019	-0.003	35.262	0.002	0.002	0.000	0.000	0.000
19	C	23	HIS	0	0.009	0.011	32.449	0.004	0.004	0.000	0.000	0.000
20	C	24	GLN	0	0.003	0.010	36.790	-0.001	-0.001	0.000	0.000	0.000
21	C	25	ASN	0	0.025	-0.010	39.154	0.004	0.004	0.000	0.000	0.000
22	C	26	LEU	0	0.022	-0.001	40.254	0.001	0.001	0.000	0.000	0.000
23	C	27	ILE	0	-0.017	-0.009	43.679	0.002	0.002	0.000	0.000	0.000
24	C	28	GLU	-1	-0.881	-0.931	45.696	-0.047	-0.047	0.000	0.000	0.000
25	C	29	LEU	0	-0.063	-0.021	39.964	0.000	0.000	0.000	0.000	0.000
26	C	30	TYR	0	0.001	-0.006	41.372	-0.001	-0.001	0.000	0.000	0.000
27	C	31	GLY	0	0.032	0.023	47.089	0.002	0.002	0.000	0.000	0.000
28	C	32	LEU	0	-0.002	0.001	48.853	0.002	0.002	0.000	0.000	0.000
29	C	33	THR	0	0.020	0.012	50.039	0.002	0.002	0.000	0.000	0.000
30	C	34	GLU	-1	-0.761	-0.875	52.639	-0.028	-0.028	0.000	0.000	0.000
31	C	35	LEU	0	-0.017	0.013	53.990	0.002	0.002	0.000	0.000	0.000
32	C	36	ALA	0	0.005	-0.009	53.535	0.001	0.001	0.000	0.000	0.000
33	C	37	LYS	1	0.832	0.899	55.671	0.031	0.031	0.000	0.000	0.000
34	C	38	LYS	1	0.851	0.928	58.298	0.027	0.027	0.000	0.000	0.000
35	C	39	VAL	0	-0.013	-0.008	58.306	0.001	0.001	0.000	0.000	0.000
36	C	40	GLY	0	0.011	0.022	57.486	0.001	0.001	0.000	0.000	0.000
37	C	41	ARG	1	0.921	0.934	58.005	0.020	0.020	0.000	0.000	0.000
38	C	42	VAL	0	-0.032	-0.003	58.495	0.001	0.001	0.000	0.000	0.000
39	C	43	ASP	-1	-0.815	-0.904	59.823	-0.024	-0.024	0.000	0.000	0.000
40	C	44	GLU	-1	-0.839	-0.914	59.268	-0.029	-0.029	0.000	0.000	0.000
41	C	45	PHE	0	0.000	0.010	60.392	-0.001	-0.001	0.000	0.000	0.000
42	C	46	GLY	0	0.004	0.006	61.226	0.000	0.000	0.000	0.000	0.000
43	C	47	ASN	0	-0.057	-0.026	62.251	0.001	0.001	0.000	0.000	0.000
44	C	48	LYS	1	0.958	0.967	63.170	0.018	0.018	0.000	0.000	0.000
45	C	49	ARG	1	0.859	0.921	60.375	0.024	0.024	0.000	0.000	0.000
46	C	50	LYS	1	0.917	0.953	64.620	0.015	0.015	0.000	0.000	0.000
47	C	51	MET	0	0.051	0.035	61.584	0.000	0.000	0.000	0.000	0.000
48	C	52	ARG	1	0.937	0.970	66.794	0.013	0.013	0.000	0.000	0.000
49	C	53	ARG	1	0.963	0.981	64.293	0.011	0.011	0.000	0.000	0.000
50	C	54	SER	0	0.025	0.011	67.579	0.000	0.000	0.000	0.000	0.000
51	C	55	TYR	0	0.093	0.038	69.070	-0.001	-0.001	0.000	0.000	0.000
52	C	56	LYS	1	0.996	0.989	70.432	0.010	0.010	0.000	0.000	0.000
53	C	57	ALA	0	-0.037	-0.026	70.553	0.000	0.000	0.000	0.000	0.000
54	C	58	TYR	0	0.016	0.015	66.746	0.000	0.000	0.000	0.000	0.000
55	C	59	ILE	0	-0.005	-0.011	73.580	0.000	0.000	0.000	0.000	0.000
56	C	60	GLN	0	-0.075	-0.041	74.785	0.000	0.000	0.000	0.000	0.000
57	C	61	ASP	-1	-0.929	-0.947	77.062	-0.012	-0.012	0.000	0.000	0.000
58	C	62	LEU	0	-0.022	0.004	76.610	0.000	0.000	0.000	0.000	0.000
59	C	63	PRO	0	0.020	0.016	80.469	0.000	0.000	0.000	0.000	0.000
60	C	64	GLY	0	0.058	0.036	83.580	0.000	0.000	0.000	0.000	0.000
61	C	65	TYR	0	-0.140	-0.103	83.017	0.000	0.000	0.000	0.000	0.000
62	C	66	ASN	0	-0.019	-0.013	79.098	0.000	0.000	0.000	0.000	0.000
63	C	67	GLU	-1	-0.835	-0.902	79.087	-0.007	-0.007	0.000	0.000	0.000
64	C	68	ILE	0	-0.063	-0.034	72.923	0.000	0.000	0.000	0.000	0.000
65	C	69	LEU	0	0.038	0.030	75.137	0.000	0.000	0.000	0.000	0.000
66	C	70	ARG	1	0.892	0.925	70.131	0.007	0.007	0.000	0.000	0.000
67	C	71	ASP	-1	-0.734	-0.841	71.280	-0.006	-0.006	0.000	0.000	0.000
68	C	72	ASN	0	-0.057	-0.038	67.238	-0.001	-0.001	0.000	0.000	0.000
69	C	73	THR	0	0.022	0.004	68.939	0.000	0.000	0.000	0.000	0.000
70	C	74	ILE	0	0.042	0.024	66.877	0.000	0.000	0.000	0.000	0.000
71	C	75	LYS	1	0.890	0.935	64.139	0.007	0.007	0.000	0.000	0.000
72	C	76	GLN	0	0.011	0.012	65.894	0.000	0.000	0.000	0.000	0.000
73	C	77	TRP	0	0.052	0.007	67.971	0.000	0.000	0.000	0.000	0.000
74	C	78	LEU	0	0.008	0.010	62.971	0.000	0.000	0.000	0.000	0.000
75	C	79	THR	0	-0.108	-0.052	62.885	0.000	0.000	0.000	0.000	0.000
76	C	80	ASN	0	-0.073	-0.040	64.675	0.001	0.001	0.000	0.000	0.000
77	C	81	PRO	0	0.005	0.022	65.356	0.000	0.000	0.000	0.000	0.000
78	C	82	ILE	0	-0.026	-0.012	68.495	0.001	0.001	0.000	0.000	0.000
79	C	83	ARG	1	0.882	0.926	70.866	0.005	0.005	0.000	0.000	0.000
80	C	84	GLU	-1	-0.924	-0.973	70.822	-0.008	-0.008	0.000	0.000	0.000
81	C	85	GLU	-1	-0.902	-0.929	73.080	-0.008	-0.008	0.000	0.000	0.000
82	C	86	VAL	0	-0.054	-0.036	76.849	0.001	0.001	0.000	0.000	0.000
83	C	87	PRO	0	0.005	0.008	80.010	0.000	0.000	0.000	0.000	0.000
84	C	88	ILE	0	0.005	-0.007	83.737	0.000	0.000	0.000	0.000	0.000
85	C	89	ASP	-1	-0.859	-0.913	86.079	-0.005	-0.005	0.000	0.000	0.000
86	C	90	ILE	0	0.027	-0.006	88.329	0.000	0.000	0.000	0.000	0.000
87	C	91	GLU	-1	-0.903	-0.940	91.155	-0.005	-0.005	0.000	0.000	0.000
88	C	92	PHE	0	-0.006	-0.009	91.630	0.000	0.000	0.000	0.000	0.000
89	C	93	LEU	0	-0.013	-0.018	87.584	0.000	0.000	0.000	0.000	0.000
90	C	94	HIS	0	-0.014	-0.010	92.212	0.000	0.000	0.000	0.000	0.000
91	C	95	HIS	0	-0.014	0.006	95.075	0.000	0.000	0.000	0.000	0.000
92	C	96	VAL	0	-0.044	-0.021	92.444	0.000	0.000	0.000	0.000	0.000
93	C	97	PHE	0	-0.048	-0.030	88.725	0.000	0.000	0.000	0.000	0.000
94	C	98	SER	0	-0.047	-0.013	94.884	0.000	0.000	0.000	0.000	0.000
95	C	99	VAL	0	-0.058	-0.026	95.832	0.000	0.000	0.000	0.000	0.000
96	C	100	GLU	-1	-0.916	-0.953	99.075	-0.004	-0.004	0.000	0.000	0.000
97	C	101	PRO	0	-0.023	-0.026	101.095	0.000	0.000	0.000	0.000	0.000
98	C	102	GLY	0	-0.023	0.009	102.407	0.000	0.000	0.000	0.000	0.000
99	C	103	ILE	0	-0.028	-0.018	100.712	0.000	0.000	0.000	0.000	0.000
100	C	104	ILE	0	0.052	0.012	95.765	0.000	0.000	0.000	0.000	0.000
101	C	105	PRO	0	0.002	0.010	97.493	0.000	0.000	0.000	0.000	0.000
102	C	106	GLY	0	-0.010	-0.005	94.853	0.000	0.000	0.000	0.000	0.000
103	C	107	PHE	0	-0.013	-0.006	89.421	0.000	0.000	0.000	0.000	0.000
104	C	108	ASN	0	-0.004	-0.013	90.548	0.000	0.000	0.000	0.000	0.000
105	C	109	PRO	0	0.061	0.011	91.433	0.000	0.000	0.000	0.000	0.000
106	C	110	LYS	1	0.883	0.978	84.996	0.006	0.006	0.000	0.000	0.000
107	C	111	VAL	0	0.023	-0.004	84.756	0.000	0.000	0.000	0.000	0.000
108	C	112	PHE	0	0.038	0.013	86.402	0.000	0.000	0.000	0.000	0.000
109	C	113	GLY	0	-0.065	-0.033	87.415	0.000	0.000	0.000	0.000	0.000
110	C	114	LEU	0	-0.034	0.001	88.479	0.000	0.000	0.000	0.000	0.000
111	C	115	GLU	-1	-0.964	-0.969	91.197	-0.008	-0.008	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:5:PRO)