FMO DATABASE

FMODB ID: R9NJ8

Calculation Name: 5C59-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C59

Chain ID: E

ChEMBL ID:

UniProt ID: Q0TJH0

Base Structure: X-ray

Registration Date: 2023-06-21

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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-624688.842408
FMO2-HF: Nuclear repulsion	588294.659068
FMO2-HF: Total energy	-36394.183341
FMO2-MP2: Total energy	-36498.847437

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(E:14:ASN)

Summations of interaction energy for fragment #1(E:14:ASN)

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.
-11.649	-12.878	10.965	-5.544	-4.19	-0.037

Interaction energy analysis for fragmet #1(E:14:ASN)

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 : -0.017

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	E	16	ILE	0	-0.011	-0.006	3.873	-2.225	0.308	-0.020	-1.454	-1.058	0.002
4	E	17	ASP	-1	-0.781	-0.834	6.628	-2.173	-2.173	0.000	0.000	0.000	0.000
5	E	18	VAL	0	-0.030	-0.035	10.145	0.176	0.176	0.000	0.000	0.000	0.000
6	E	19	TYR	0	-0.022	-0.017	12.172	0.164	0.164	0.000	0.000	0.000	0.000
7	E	20	PRO	0	0.025	0.014	16.374	0.067	0.067	0.000	0.000	0.000	0.000
8	E	21	GLY	0	0.056	0.042	20.083	-0.007	-0.007	0.000	0.000	0.000	0.000
9	E	71	ALA	0	0.011	-0.005	33.405	0.000	0.000	0.000	0.000	0.000	0.000
10	E	72	SER	0	-0.011	-0.005	27.859	0.010	0.010	0.000	0.000	0.000	0.000
11	E	73	ALA	0	-0.008	0.006	25.661	-0.007	-0.007	0.000	0.000	0.000	0.000
12	E	74	ASN	0	-0.068	-0.040	22.822	-0.002	-0.002	0.000	0.000	0.000	0.000
13	E	75	GLY	0	0.022	0.010	20.022	-0.009	-0.009	0.000	0.000	0.000	0.000
14	E	76	VAL	0	-0.039	-0.020	17.019	-0.037	-0.037	0.000	0.000	0.000	0.000
15	E	77	SER	0	0.069	0.007	12.232	0.109	0.109	0.000	0.000	0.000	0.000
16	E	78	GLY	0	0.002	0.016	13.300	-0.119	-0.119	0.000	0.000	0.000	0.000
17	E	79	ASP	-1	-0.813	-0.914	12.819	-1.290	-1.290	0.000	0.000	0.000	0.000
18	E	80	TYR	0	-0.023	-0.006	15.008	0.110	0.110	0.000	0.000	0.000	0.000
19	E	81	PHE	0	0.024	-0.004	17.144	0.060	0.060	0.000	0.000	0.000	0.000
20	E	82	ASN	0	-0.031	-0.016	16.285	0.157	0.157	0.000	0.000	0.000	0.000
21	E	83	VAL	0	-0.044	-0.017	14.396	0.051	0.051	0.000	0.000	0.000	0.000
22	E	84	TYR	0	-0.076	-0.057	17.279	0.031	0.031	0.000	0.000	0.000	0.000
23	E	85	GLY	0	-0.011	0.007	20.777	0.060	0.060	0.000	0.000	0.000	0.000
24	E	86	MET	0	-0.094	-0.045	22.719	0.059	0.059	0.000	0.000	0.000	0.000
25	E	87	THR	0	0.004	0.007	24.407	-0.021	-0.021	0.000	0.000	0.000	0.000
26	E	88	PHE	0	-0.009	-0.010	21.916	0.000	0.000	0.000	0.000	0.000	0.000
27	E	89	SER	0	-0.046	-0.020	27.684	0.025	0.025	0.000	0.000	0.000	0.000
28	E	90	GLU	-1	-0.839	-0.923	29.833	-0.238	-0.238	0.000	0.000	0.000	0.000
29	E	91	GLY	0	-0.015	0.001	28.297	-0.018	-0.018	0.000	0.000	0.000	0.000
30	E	92	ASN	0	-0.037	-0.022	23.118	0.014	0.014	0.000	0.000	0.000	0.000
31	E	93	THR	0	0.044	0.019	18.759	0.021	0.021	0.000	0.000	0.000	0.000
32	E	94	PHE	0	-0.006	-0.016	17.314	0.032	0.032	0.000	0.000	0.000	0.000
33	E	95	ASN	0	0.027	0.014	17.133	-0.097	-0.097	0.000	0.000	0.000	0.000
34	E	96	GLN	0	0.059	0.000	10.956	0.057	0.057	0.000	0.000	0.000	0.000
35	E	97	GLU	-1	-0.813	-0.889	14.279	-0.697	-0.697	0.000	0.000	0.000	0.000
36	E	98	GLN	0	-0.063	-0.030	16.674	0.023	0.023	0.000	0.000	0.000	0.000
37	E	99	LEU	0	-0.016	-0.008	12.088	0.015	0.015	0.000	0.000	0.000	0.000
38	E	100	ASN	0	-0.059	-0.031	12.749	0.033	0.033	0.000	0.000	0.000	0.000
39	E	101	GLY	0	0.061	0.042	14.393	0.096	0.096	0.000	0.000	0.000	0.000
40	E	102	ARG	1	0.874	0.945	17.058	0.411	0.411	0.000	0.000	0.000	0.000
41	E	103	ALA	0	0.017	0.010	19.556	0.060	0.060	0.000	0.000	0.000	0.000
42	E	104	GLN	0	-0.033	-0.023	21.948	-0.022	-0.022	0.000	0.000	0.000	0.000
43	E	105	VAL	0	-0.040	-0.009	21.851	0.032	0.032	0.000	0.000	0.000	0.000
44	E	106	VAL	0	-0.002	-0.015	23.670	-0.031	-0.031	0.000	0.000	0.000	0.000
45	E	107	VAL	0	0.003	0.021	23.262	0.016	0.016	0.000	0.000	0.000	0.000
46	E	108	LEU	0	0.020	0.008	26.005	-0.001	-0.001	0.000	0.000	0.000	0.000
47	E	109	ASP	-1	-0.716	-0.834	28.861	-0.314	-0.314	0.000	0.000	0.000	0.000
48	E	110	SER	0	0.004	-0.030	30.258	0.015	0.015	0.000	0.000	0.000	0.000
49	E	111	ASN	0	-0.119	-0.067	33.349	0.026	0.026	0.000	0.000	0.000	0.000
50	E	112	THR	0	-0.007	0.002	31.181	0.012	0.012	0.000	0.000	0.000	0.000
51	E	113	ARG	1	0.768	0.876	33.512	0.269	0.269	0.000	0.000	0.000	0.000
52	E	123	VAL	0	0.043	0.013	33.649	-0.002	-0.002	0.000	0.000	0.000	0.000
53	E	124	VAL	0	0.007	0.010	29.506	-0.007	-0.007	0.000	0.000	0.000	0.000
54	E	125	GLY	0	0.009	0.009	31.189	0.013	0.013	0.000	0.000	0.000	0.000
55	E	126	GLU	-1	-0.915	-0.945	32.310	-0.200	-0.200	0.000	0.000	0.000	0.000
56	E	127	VAL	0	-0.065	-0.041	32.142	-0.021	-0.021	0.000	0.000	0.000	0.000
57	E	128	ILE	0	0.017	0.017	30.616	0.014	0.014	0.000	0.000	0.000	0.000
58	E	129	LEU	0	0.000	-0.005	32.378	-0.009	-0.009	0.000	0.000	0.000	0.000
59	E	130	VAL	0	0.023	0.011	27.312	-0.001	-0.001	0.000	0.000	0.000	0.000
60	E	131	GLY	0	0.022	0.010	30.741	0.000	0.000	0.000	0.000	0.000	0.000
61	E	132	ASN	0	-0.028	-0.036	32.664	0.015	0.015	0.000	0.000	0.000	0.000
62	E	133	MET	0	-0.027	0.018	25.708	0.004	0.004	0.000	0.000	0.000	0.000
63	E	134	PRO	0	0.007	0.012	30.928	-0.009	-0.009	0.000	0.000	0.000	0.000
64	E	135	ALA	0	0.026	0.003	27.294	-0.018	-0.018	0.000	0.000	0.000	0.000
65	E	136	ARG	1	0.908	0.960	27.933	0.286	0.286	0.000	0.000	0.000	0.000
66	E	137	VAL	0	0.016	0.006	27.479	-0.033	-0.033	0.000	0.000	0.000	0.000
67	E	138	ILE	0	-0.026	-0.020	22.394	0.016	0.016	0.000	0.000	0.000	0.000
68	E	139	GLY	0	0.051	0.030	26.583	-0.003	-0.003	0.000	0.000	0.000	0.000
69	E	140	VAL	0	-0.052	-0.020	27.501	0.007	0.007	0.000	0.000	0.000	0.000
70	E	141	ALA	0	0.051	0.031	26.196	0.005	0.005	0.000	0.000	0.000	0.000
71	E	154	LEU	0	-0.021	-0.010	32.903	-0.004	-0.004	0.000	0.000	0.000	0.000
72	E	155	ARG	1	0.907	0.948	25.356	0.422	0.422	0.000	0.000	0.000	0.000
73	E	156	VAL	0	0.053	0.036	27.439	0.000	0.000	0.000	0.000	0.000	0.000
74	E	157	TRP	0	0.011	-0.008	21.917	0.001	0.001	0.000	0.000	0.000	0.000
75	E	158	LEU	0	0.020	-0.004	21.966	0.030	0.030	0.000	0.000	0.000	0.000
76	E	159	PRO	0	0.047	0.037	17.354	-0.056	-0.056	0.000	0.000	0.000	0.000
77	E	160	TYR	0	0.053	0.015	11.864	0.076	0.076	0.000	0.000	0.000	0.000
78	E	161	SER	0	-0.033	0.008	14.939	0.106	0.106	0.000	0.000	0.000	0.000
79	E	162	THR	0	-0.031	-0.041	16.829	0.063	0.063	0.000	0.000	0.000	0.000
80	E	163	MET	0	-0.009	-0.005	20.401	0.062	0.062	0.000	0.000	0.000	0.000
81	E	164	SER	0	-0.043	-0.037	17.655	0.019	0.019	0.000	0.000	0.000	0.000
82	E	165	GLY	0	-0.015	0.017	20.046	0.028	0.028	0.000	0.000	0.000	0.000
83	E	166	ARG	1	0.952	0.982	23.126	0.303	0.303	0.000	0.000	0.000	0.000
84	E	175	SER	0	0.022	0.005	14.833	0.003	0.003	0.000	0.000	0.000	0.000
85	E	176	ILE	0	-0.076	-0.038	13.279	0.081	0.081	0.000	0.000	0.000	0.000
86	E	177	THR	0	0.017	-0.009	7.856	0.025	0.025	0.000	0.000	0.000	0.000
87	E	178	VAL	0	-0.028	-0.004	6.077	-0.142	-0.142	0.000	0.000	0.000	0.000
88	E	206	PHE	0	-0.050	-0.031	16.095	0.020	0.020	0.000	0.000	0.000	0.000
89	E	207	PHE	0	-0.047	-0.018	15.221	0.046	0.046	0.000	0.000	0.000	0.000
90	E	208	THR	0	-0.002	-0.014	11.198	-0.019	-0.019	0.000	0.000	0.000	0.000
91	E	209	TRP	0	0.031	0.018	10.051	0.036	0.036	0.000	0.000	0.000	0.000
92	E	210	ASN	0	-0.004	-0.010	4.451	-1.460	-1.437	-0.001	-0.013	-0.009	0.000
93	E	211	MET	0	0.042	0.044	1.891	-6.249	-10.034	10.986	-4.077	-3.123	-0.039

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Interactive mode: IFIE and PIEDA for fragment #1(E:14:ASN)