FMO DATABASE

FMODB ID: 1759Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-608955.716174
FMO2-HF: Nuclear repulsion	564507.032275
FMO2-HF: Total energy	-44448.683899
FMO2-MP2: Total energy	-44581.029689

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.
1.014	2.503	-0.022	-0.637	-0.83	-0.001

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 : -0.021 / q_NPA : -0.038

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	C	7	TYR	0	-0.025	-0.009	3.677	1.602	3.091	-0.022	-0.637	-0.830	-0.001
4	C	8	HIS	0	0.058	0.019	6.851	-0.254	-0.254	0.000	0.000	0.000	0.000
5	C	9	TYR	0	-0.039	-0.036	9.161	-0.073	-0.073	0.000	0.000	0.000	0.000
6	C	10	VAL	0	-0.009	0.010	9.019	0.027	0.027	0.000	0.000	0.000	0.000
7	C	11	GLY	0	0.017	0.007	11.076	-0.105	-0.105	0.000	0.000	0.000	0.000
8	C	12	SER	0	-0.032	-0.004	13.206	-0.013	-0.013	0.000	0.000	0.000	0.000
9	C	13	VAL	0	-0.020	-0.011	13.987	0.024	0.024	0.000	0.000	0.000	0.000
10	C	14	ASP	-1	-0.882	-0.928	17.436	-0.370	-0.370	0.000	0.000	0.000	0.000
11	C	15	TYR	0	-0.079	-0.048	19.258	0.042	0.042	0.000	0.000	0.000	0.000
12	C	16	GLN	0	0.011	0.009	22.790	-0.022	-0.022	0.000	0.000	0.000	0.000
13	C	17	PRO	0	-0.003	-0.015	25.576	0.011	0.011	0.000	0.000	0.000	0.000
14	C	18	THR	0	0.012	0.005	27.809	0.004	0.004	0.000	0.000	0.000	0.000
15	C	19	ARG	1	0.930	0.977	30.912	0.100	0.100	0.000	0.000	0.000	0.000
16	C	20	PRO	0	-0.009	0.005	33.671	-0.002	-0.002	0.000	0.000	0.000	0.000
17	C	21	SER	0	0.038	0.007	33.218	0.000	0.000	0.000	0.000	0.000	0.000
18	C	22	ALA	0	0.027	-0.003	35.043	0.004	0.004	0.000	0.000	0.000	0.000
19	C	23	HIS	0	0.003	0.001	31.781	0.006	0.006	0.000	0.000	0.000	0.000
20	C	24	GLN	0	-0.008	0.006	36.467	-0.001	-0.001	0.000	0.000	0.000	0.000
21	C	25	ASN	0	0.040	0.008	38.741	0.004	0.004	0.000	0.000	0.000	0.000
22	C	26	LEU	0	0.029	0.000	39.793	0.001	0.001	0.000	0.000	0.000	0.000
23	C	27	ILE	0	-0.012	-0.004	43.320	0.002	0.002	0.000	0.000	0.000	0.000
24	C	28	GLU	-1	-0.875	-0.934	45.475	-0.057	-0.057	0.000	0.000	0.000	0.000
25	C	29	LEU	0	-0.057	0.001	39.955	0.001	0.001	0.000	0.000	0.000	0.000
26	C	30	TYR	0	-0.007	-0.021	41.136	-0.001	-0.001	0.000	0.000	0.000	0.000
27	C	31	GLY	0	0.009	0.017	46.715	0.003	0.003	0.000	0.000	0.000	0.000
28	C	32	LEU	0	-0.002	-0.009	48.535	0.003	0.003	0.000	0.000	0.000	0.000
29	C	33	THR	0	0.010	0.003	49.830	0.002	0.002	0.000	0.000	0.000	0.000
30	C	34	GLU	-1	-0.793	-0.888	52.428	-0.036	-0.036	0.000	0.000	0.000	0.000
31	C	35	LEU	0	0.001	0.005	53.881	0.002	0.002	0.000	0.000	0.000	0.000
32	C	36	ALA	0	-0.009	-0.015	53.121	0.002	0.002	0.000	0.000	0.000	0.000
33	C	37	LYS	1	0.904	0.952	55.263	0.039	0.039	0.000	0.000	0.000	0.000
34	C	38	LYS	1	0.962	0.994	57.900	0.031	0.031	0.000	0.000	0.000	0.000
35	C	39	VAL	0	-0.061	-0.030	57.981	0.002	0.002	0.000	0.000	0.000	0.000
36	C	40	GLY	0	-0.014	0.013	57.287	0.001	0.001	0.000	0.000	0.000	0.000
37	C	41	ARG	1	0.939	0.950	57.438	0.027	0.027	0.000	0.000	0.000	0.000
38	C	42	VAL	0	-0.038	-0.022	57.887	0.001	0.001	0.000	0.000	0.000	0.000
39	C	43	ASP	-1	-0.902	-0.958	59.318	-0.029	-0.029	0.000	0.000	0.000	0.000
40	C	44	GLU	-1	-0.885	-0.950	58.904	-0.035	-0.035	0.000	0.000	0.000	0.000
41	C	45	PHE	0	-0.009	0.003	60.015	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	46	GLY	0	0.011	0.013	60.957	0.000	0.000	0.000	0.000	0.000	0.000
43	C	47	ASN	0	-0.039	-0.011	61.979	0.001	0.001	0.000	0.000	0.000	0.000
44	C	48	LYS	1	0.967	0.971	62.955	0.023	0.023	0.000	0.000	0.000	0.000
45	C	49	ARG	1	0.888	0.951	60.520	0.029	0.029	0.000	0.000	0.000	0.000
46	C	50	LYS	1	0.910	0.949	64.442	0.019	0.019	0.000	0.000	0.000	0.000
47	C	51	MET	0	0.055	0.024	61.293	0.000	0.000	0.000	0.000	0.000	0.000
48	C	52	ARG	1	0.919	0.963	66.445	0.017	0.017	0.000	0.000	0.000	0.000
49	C	53	ARG	1	1.020	1.008	63.915	0.015	0.015	0.000	0.000	0.000	0.000
50	C	54	SER	0	-0.009	0.006	67.047	0.000	0.000	0.000	0.000	0.000	0.000
51	C	55	TYR	0	0.099	0.039	68.556	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	56	LYS	1	0.984	0.979	70.057	0.013	0.013	0.000	0.000	0.000	0.000
53	C	57	ALA	0	-0.016	-0.012	70.518	0.000	0.000	0.000	0.000	0.000	0.000
54	C	58	TYR	0	0.032	0.008	66.407	0.000	0.000	0.000	0.000	0.000	0.000
55	C	59	ILE	0	-0.003	-0.002	73.290	0.000	0.000	0.000	0.000	0.000	0.000
56	C	60	GLN	0	-0.095	-0.048	74.863	0.001	0.001	0.000	0.000	0.000	0.000
57	C	61	ASP	-1	-0.954	-0.966	76.853	-0.016	-0.016	0.000	0.000	0.000	0.000
58	C	62	LEU	0	-0.017	0.011	76.519	0.000	0.000	0.000	0.000	0.000	0.000
59	C	63	PRO	0	0.022	0.010	80.320	0.000	0.000	0.000	0.000	0.000	0.000
60	C	64	GLY	0	0.053	0.037	82.889	0.000	0.000	0.000	0.000	0.000	0.000
61	C	65	TYR	0	-0.151	-0.100	82.968	0.000	0.000	0.000	0.000	0.000	0.000
62	C	66	ASN	0	-0.005	-0.006	79.021	0.001	0.001	0.000	0.000	0.000	0.000
63	C	67	GLU	-1	-0.858	-0.908	79.079	-0.010	-0.010	0.000	0.000	0.000	0.000
64	C	68	ILE	0	-0.067	-0.035	72.387	0.000	0.000	0.000	0.000	0.000	0.000
65	C	69	LEU	0	0.038	0.026	74.906	0.000	0.000	0.000	0.000	0.000	0.000
66	C	70	ARG	1	0.894	0.928	69.418	0.010	0.010	0.000	0.000	0.000	0.000
67	C	71	ASP	-1	-0.744	-0.840	71.139	-0.009	-0.009	0.000	0.000	0.000	0.000
68	C	72	ASN	0	-0.047	-0.023	66.859	-0.001	-0.001	0.000	0.000	0.000	0.000
69	C	73	THR	0	0.035	-0.011	68.345	0.000	0.000	0.000	0.000	0.000	0.000
70	C	74	ILE	0	0.051	0.033	66.293	0.000	0.000	0.000	0.000	0.000	0.000
71	C	75	LYS	1	0.926	0.943	63.518	0.012	0.012	0.000	0.000	0.000	0.000
72	C	76	GLN	0	0.015	0.020	65.532	0.000	0.000	0.000	0.000	0.000	0.000
73	C	77	TRP	0	0.021	-0.008	67.752	0.000	0.000	0.000	0.000	0.000	0.000
74	C	78	LEU	0	0.001	0.002	62.932	0.000	0.000	0.000	0.000	0.000	0.000
75	C	79	THR	0	-0.117	-0.044	62.797	0.000	0.000	0.000	0.000	0.000	0.000
76	C	80	ASN	0	-0.076	-0.047	64.587	0.001	0.001	0.000	0.000	0.000	0.000
77	C	81	PRO	0	-0.002	0.023	65.042	0.000	0.000	0.000	0.000	0.000	0.000
78	C	82	ILE	0	-0.006	-0.004	68.256	0.001	0.001	0.000	0.000	0.000	0.000
79	C	83	ARG	1	0.887	0.929	70.394	0.008	0.008	0.000	0.000	0.000	0.000
80	C	84	GLU	-1	-0.925	-0.967	70.291	-0.012	-0.012	0.000	0.000	0.000	0.000
81	C	85	GLU	-1	-0.905	-0.945	72.943	-0.011	-0.011	0.000	0.000	0.000	0.000
82	C	86	VAL	0	-0.075	-0.036	76.546	0.001	0.001	0.000	0.000	0.000	0.000
83	C	87	PRO	0	0.001	0.005	79.595	0.000	0.000	0.000	0.000	0.000	0.000
84	C	88	ILE	0	0.006	-0.006	83.190	0.000	0.000	0.000	0.000	0.000	0.000
85	C	89	ASP	-1	-0.870	-0.931	85.639	-0.007	-0.007	0.000	0.000	0.000	0.000
86	C	90	ILE	0	0.026	-0.003	88.178	0.000	0.000	0.000	0.000	0.000	0.000
87	C	91	GLU	-1	-0.904	-0.942	90.791	-0.007	-0.007	0.000	0.000	0.000	0.000
88	C	92	PHE	0	0.002	0.002	91.064	0.000	0.000	0.000	0.000	0.000	0.000
89	C	93	LEU	0	-0.011	-0.014	87.344	0.000	0.000	0.000	0.000	0.000	0.000
90	C	94	HIS	0	-0.002	-0.014	92.031	0.000	0.000	0.000	0.000	0.000	0.000
91	C	95	HIS	0	-0.022	-0.005	94.730	0.000	0.000	0.000	0.000	0.000	0.000
92	C	96	VAL	0	-0.068	-0.034	92.292	0.000	0.000	0.000	0.000	0.000	0.000
93	C	97	PHE	0	-0.044	-0.025	88.522	0.000	0.000	0.000	0.000	0.000	0.000
94	C	98	SER	0	-0.048	0.000	94.688	0.000	0.000	0.000	0.000	0.000	0.000
95	C	99	VAL	0	-0.016	-0.011	95.727	0.000	0.000	0.000	0.000	0.000	0.000
96	C	100	GLU	-1	-0.947	-0.969	99.040	-0.005	-0.005	0.000	0.000	0.000	0.000
97	C	101	PRO	0	-0.024	-0.031	101.009	0.000	0.000	0.000	0.000	0.000	0.000
98	C	102	GLY	0	-0.033	0.009	102.073	0.000	0.000	0.000	0.000	0.000	0.000
99	C	103	ILE	0	-0.013	-0.009	100.456	0.000	0.000	0.000	0.000	0.000	0.000
100	C	104	ILE	0	0.064	0.026	95.420	0.000	0.000	0.000	0.000	0.000	0.000
101	C	105	PRO	0	-0.027	-0.015	97.480	0.000	0.000	0.000	0.000	0.000	0.000
102	C	106	GLY	0	-0.010	-0.014	94.846	0.000	0.000	0.000	0.000	0.000	0.000
103	C	107	PHE	0	0.014	0.021	89.103	0.000	0.000	0.000	0.000	0.000	0.000
104	C	108	ASN	0	-0.014	-0.005	90.168	0.000	0.000	0.000	0.000	0.000	0.000
105	C	109	PRO	0	0.079	0.017	90.969	0.000	0.000	0.000	0.000	0.000	0.000
106	C	110	LYS	1	0.921	0.976	85.244	0.009	0.009	0.000	0.000	0.000	0.000
107	C	111	VAL	0	0.003	-0.011	84.543	0.000	0.000	0.000	0.000	0.000	0.000
108	C	112	PHE	0	0.049	0.015	86.120	0.000	0.000	0.000	0.000	0.000	0.000
109	C	113	GLY	0	-0.068	-0.024	87.445	0.000	0.000	0.000	0.000	0.000	0.000
110	C	114	LEU	0	-0.033	-0.001	88.500	0.000	0.000	0.000	0.000	0.000	0.000
111	C	115	GLU	-1	-0.963	-0.974	90.606	-0.010	-0.010	0.000	0.000	0.000	0.000

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