FMO DATABASE

FMODB ID: Z6RQN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-621132.41634
FMO2-HF: Nuclear repulsion	584738.650446
FMO2-HF: Total energy	-36393.765894
FMO2-MP2: Total energy	-36498.434246

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.
-12.819	-9.844	5.35	-4.55	-3.774	-0.033

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 : -0.038 / q_NPA : -0.013

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	E	16	ILE	0	-0.010	-0.006	3.811	-2.968	0.076	-0.034	-1.728	-1.282	0.003
4	E	17	ASP	-1	-0.789	-0.833	6.679	-1.689	-1.689	0.000	0.000	0.000	0.000
5	E	18	VAL	0	-0.037	-0.049	10.108	0.113	0.113	0.000	0.000	0.000	0.000
6	E	19	TYR	0	-0.034	-0.030	11.991	0.223	0.223	0.000	0.000	0.000	0.000
7	E	20	PRO	0	0.052	0.028	16.105	0.055	0.055	0.000	0.000	0.000	0.000
8	E	21	GLY	0	0.056	0.050	19.693	-0.014	-0.014	0.000	0.000	0.000	0.000
9	E	71	ALA	0	-0.001	-0.010	33.433	0.001	0.001	0.000	0.000	0.000	0.000
10	E	72	SER	0	0.002	-0.001	28.182	0.009	0.009	0.000	0.000	0.000	0.000
11	E	73	ALA	0	-0.012	0.004	26.083	-0.009	-0.009	0.000	0.000	0.000	0.000
12	E	74	ASN	0	-0.058	-0.033	22.853	0.010	0.010	0.000	0.000	0.000	0.000
13	E	75	GLY	0	0.017	0.014	19.840	-0.006	-0.006	0.000	0.000	0.000	0.000
14	E	76	VAL	0	-0.043	-0.026	17.331	-0.027	-0.027	0.000	0.000	0.000	0.000
15	E	77	SER	0	0.041	-0.004	12.303	0.100	0.100	0.000	0.000	0.000	0.000
16	E	78	GLY	0	0.002	0.013	13.237	-0.141	-0.141	0.000	0.000	0.000	0.000
17	E	79	ASP	-1	-0.799	-0.894	12.697	-1.268	-1.268	0.000	0.000	0.000	0.000
18	E	80	TYR	0	-0.009	0.000	15.401	0.101	0.101	0.000	0.000	0.000	0.000
19	E	81	PHE	0	0.048	-0.001	17.544	0.054	0.054	0.000	0.000	0.000	0.000
20	E	82	ASN	0	-0.017	-0.014	16.510	0.140	0.140	0.000	0.000	0.000	0.000
21	E	83	VAL	0	-0.084	-0.032	14.452	0.036	0.036	0.000	0.000	0.000	0.000
22	E	84	TYR	0	-0.104	-0.085	17.384	0.039	0.039	0.000	0.000	0.000	0.000
23	E	85	GLY	0	-0.003	0.014	20.671	0.054	0.054	0.000	0.000	0.000	0.000
24	E	86	MET	0	-0.087	-0.039	22.620	0.052	0.052	0.000	0.000	0.000	0.000
25	E	87	THR	0	-0.004	0.005	24.832	-0.021	-0.021	0.000	0.000	0.000	0.000
26	E	88	PHE	0	-0.003	-0.001	22.135	0.000	0.000	0.000	0.000	0.000	0.000
27	E	89	SER	0	-0.066	-0.018	28.002	0.024	0.024	0.000	0.000	0.000	0.000
28	E	90	GLU	-1	-0.904	-0.969	30.334	-0.226	-0.226	0.000	0.000	0.000	0.000
29	E	91	GLY	0	0.003	0.000	28.333	-0.010	-0.010	0.000	0.000	0.000	0.000
30	E	92	ASN	0	-0.009	0.000	23.307	0.012	0.012	0.000	0.000	0.000	0.000
31	E	93	THR	0	0.062	0.032	19.210	0.019	0.019	0.000	0.000	0.000	0.000
32	E	94	PHE	0	-0.021	-0.013	17.389	0.027	0.027	0.000	0.000	0.000	0.000
33	E	95	ASN	0	0.025	0.005	17.133	-0.061	-0.061	0.000	0.000	0.000	0.000
34	E	96	GLN	0	0.068	0.007	10.910	0.102	0.102	0.000	0.000	0.000	0.000
35	E	97	GLU	-1	-0.809	-0.887	14.100	-0.680	-0.680	0.000	0.000	0.000	0.000
36	E	98	GLN	0	-0.037	-0.022	16.477	0.036	0.036	0.000	0.000	0.000	0.000
37	E	99	LEU	0	-0.054	-0.018	12.017	0.032	0.032	0.000	0.000	0.000	0.000
38	E	100	ASN	0	-0.084	-0.047	12.999	0.043	0.043	0.000	0.000	0.000	0.000
39	E	101	GLY	0	0.045	0.037	14.664	0.094	0.094	0.000	0.000	0.000	0.000
40	E	102	ARG	1	0.903	0.946	16.759	0.325	0.325	0.000	0.000	0.000	0.000
41	E	103	ALA	0	0.001	0.006	19.405	0.054	0.054	0.000	0.000	0.000	0.000
42	E	104	GLN	0	-0.026	-0.025	22.101	-0.015	-0.015	0.000	0.000	0.000	0.000
43	E	105	VAL	0	-0.025	-0.001	21.962	0.028	0.028	0.000	0.000	0.000	0.000
44	E	106	VAL	0	0.000	-0.011	23.842	-0.025	-0.025	0.000	0.000	0.000	0.000
45	E	107	VAL	0	0.011	0.016	23.318	0.005	0.005	0.000	0.000	0.000	0.000
46	E	108	LEU	0	0.035	0.022	26.219	0.003	0.003	0.000	0.000	0.000	0.000
47	E	109	ASP	-1	-0.730	-0.848	29.154	-0.277	-0.277	0.000	0.000	0.000	0.000
48	E	110	SER	0	0.038	-0.010	30.669	0.014	0.014	0.000	0.000	0.000	0.000
49	E	111	ASN	0	-0.058	-0.028	33.917	0.018	0.018	0.000	0.000	0.000	0.000
50	E	112	THR	0	-0.063	-0.024	31.222	0.010	0.010	0.000	0.000	0.000	0.000
51	E	113	ARG	1	0.856	0.955	33.708	0.247	0.247	0.000	0.000	0.000	0.000
52	E	123	VAL	0	0.037	-0.006	33.718	-0.002	-0.002	0.000	0.000	0.000	0.000
53	E	124	VAL	0	0.003	0.007	29.595	-0.005	-0.005	0.000	0.000	0.000	0.000
54	E	125	GLY	0	0.015	0.016	31.726	0.006	0.006	0.000	0.000	0.000	0.000
55	E	126	GLU	-1	-0.945	-0.966	32.630	-0.178	-0.178	0.000	0.000	0.000	0.000
56	E	127	VAL	0	-0.057	-0.037	32.354	-0.019	-0.019	0.000	0.000	0.000	0.000
57	E	128	ILE	0	-0.002	0.011	31.124	0.013	0.013	0.000	0.000	0.000	0.000
58	E	129	LEU	0	-0.013	-0.020	32.715	-0.007	-0.007	0.000	0.000	0.000	0.000
59	E	130	VAL	0	0.024	0.020	27.507	0.001	0.001	0.000	0.000	0.000	0.000
60	E	131	GLY	0	0.022	0.016	30.685	0.001	0.001	0.000	0.000	0.000	0.000
61	E	132	ASN	0	-0.018	-0.025	32.706	0.005	0.005	0.000	0.000	0.000	0.000
62	E	133	MET	0	-0.009	0.017	25.741	0.004	0.004	0.000	0.000	0.000	0.000
63	E	134	PRO	0	-0.014	-0.004	30.767	-0.009	-0.009	0.000	0.000	0.000	0.000
64	E	135	ALA	0	0.029	0.010	27.877	-0.017	-0.017	0.000	0.000	0.000	0.000
65	E	136	ARG	1	0.964	0.993	28.081	0.267	0.267	0.000	0.000	0.000	0.000
66	E	137	VAL	0	-0.002	-0.007	27.708	-0.030	-0.030	0.000	0.000	0.000	0.000
67	E	138	ILE	0	-0.024	-0.023	22.647	0.010	0.010	0.000	0.000	0.000	0.000
68	E	139	GLY	0	0.022	0.017	26.656	-0.012	-0.012	0.000	0.000	0.000	0.000
69	E	140	VAL	0	-0.069	-0.036	27.633	0.010	0.010	0.000	0.000	0.000	0.000
70	E	141	ALA	0	0.026	0.003	26.983	-0.002	-0.002	0.000	0.000	0.000	0.000
71	E	154	LEU	0	-0.034	-0.018	32.948	-0.003	-0.003	0.000	0.000	0.000	0.000
72	E	155	ARG	1	0.935	0.968	25.512	0.362	0.362	0.000	0.000	0.000	0.000
73	E	156	VAL	0	0.048	0.031	27.371	-0.001	-0.001	0.000	0.000	0.000	0.000
74	E	157	TRP	0	-0.018	-0.027	22.113	-0.003	-0.003	0.000	0.000	0.000	0.000
75	E	158	LEU	0	0.035	0.006	22.266	0.016	0.016	0.000	0.000	0.000	0.000
76	E	159	PRO	0	0.040	0.027	17.535	-0.040	-0.040	0.000	0.000	0.000	0.000
77	E	160	TYR	0	0.029	0.012	11.484	0.078	0.078	0.000	0.000	0.000	0.000
78	E	161	SER	0	-0.007	0.004	15.166	0.080	0.080	0.000	0.000	0.000	0.000
79	E	162	THR	0	-0.028	-0.028	17.019	0.046	0.046	0.000	0.000	0.000	0.000
80	E	163	MET	0	-0.002	-0.007	20.595	0.051	0.051	0.000	0.000	0.000	0.000
81	E	164	SER	0	-0.036	-0.021	17.918	0.025	0.025	0.000	0.000	0.000	0.000
82	E	165	GLY	0	-0.027	0.012	20.250	0.030	0.030	0.000	0.000	0.000	0.000
83	E	166	ARG	1	0.969	0.986	23.226	0.203	0.203	0.000	0.000	0.000	0.000
84	E	175	SER	0	0.029	0.008	14.711	-0.011	-0.011	0.000	0.000	0.000	0.000
85	E	176	ILE	0	-0.054	-0.035	13.420	0.076	0.076	0.000	0.000	0.000	0.000
86	E	177	THR	0	-0.001	-0.005	8.077	0.012	0.012	0.000	0.000	0.000	0.000
87	E	178	VAL	0	-0.019	-0.004	5.973	-0.266	-0.266	0.000	0.000	0.000	0.000
88	E	206	PHE	0	-0.058	-0.033	16.403	0.020	0.020	0.000	0.000	0.000	0.000
89	E	207	PHE	0	-0.082	-0.041	15.110	0.030	0.030	0.000	0.000	0.000	0.000
90	E	208	THR	0	-0.004	-0.011	11.182	-0.015	-0.015	0.000	0.000	0.000	0.000
91	E	209	TRP	0	0.033	0.014	9.574	0.046	0.046	0.000	0.000	0.000	0.000
92	E	210	ASN	0	-0.007	0.003	4.245	-1.573	-1.554	-0.001	-0.021	0.003	0.000
93	E	211	MET	0	0.037	0.030	2.068	-6.661	-6.749	5.385	-2.801	-2.495	-0.036

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