FMO DATABASE

FMODB ID: K9Z53

Calculation Name: 5E2C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E2C

Chain ID: A

ChEMBL ID:

UniProt ID: A5U5N4

Base Structure: X-ray

Registration Date: 2023-06-26

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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1035782.339692
FMO2-HF: Nuclear repulsion	988711.944434
FMO2-HF: Total energy	-47070.395258
FMO2-MP2: Total energy	-47210.177711

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(A:4:ASN)

Summations of interaction energy for fragment #1(A:4: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.
-61.679	-45.907	13.355	-12.428	-16.699	0.008

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.088 / q_NPA : 0.053

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	A	6	ARG	1	0.856	0.945	2.152	-18.793	-13.608	3.125	-3.977	-4.333	0.042
4	A	7	ARG	1	0.834	0.896	2.309	-7.224	-2.986	6.522	-3.528	-7.233	0.016
5	A	8	ASP	-1	-0.823	-0.924	2.258	-19.706	-16.854	3.596	-3.213	-3.235	-0.037
6	A	9	LYS	1	0.849	0.921	4.995	-2.725	-2.577	-0.001	-0.010	-0.137	0.000
7	A	10	LEU	0	0.011	0.007	7.020	-0.387	-0.387	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.829	0.920	4.753	2.353	2.409	-0.001	-0.002	-0.053	0.000
9	A	12	ALA	0	-0.001	0.006	9.267	0.006	0.006	0.000	0.000	0.000	0.000
10	A	13	GLN	0	0.002	-0.006	11.743	-0.137	-0.137	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.030	-0.003	10.087	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	15	ALA	0	0.038	0.016	13.393	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.055	-0.022	15.282	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.075	-0.046	16.616	0.010	0.010	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.047	-0.012	18.642	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.060	-0.035	15.949	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.775	-0.894	15.630	-0.168	-0.168	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.025	-0.015	12.923	-0.110	-0.110	0.000	0.000	0.000	0.000
19	A	22	MET	0	-0.035	-0.002	12.010	0.144	0.144	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.008	0.002	12.318	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	24	ILE	0	-0.039	-0.025	9.733	0.085	0.085	0.000	0.000	0.000	0.000
22	A	25	SER	0	-0.031	-0.040	13.473	-0.153	-0.153	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.804	-0.874	14.823	0.321	0.321	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.035	0.007	13.325	0.059	0.059	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.073	-0.038	12.358	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	29	ASN	0	-0.009	-0.017	10.621	0.283	0.283	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.043	0.020	8.826	0.312	0.312	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.937	1.003	7.579	-0.363	-0.363	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.102	-0.067	6.766	0.031	0.031	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.018	0.005	4.459	1.582	1.791	-0.001	-0.020	-0.188	0.000
31	A	34	SER	0	-0.029	-0.030	3.528	-1.376	-0.696	0.058	-0.314	-0.423	-0.001
32	A	35	GLY	0	0.024	0.024	4.683	-0.629	-0.539	-0.001	-0.001	-0.087	0.000
33	A	36	PHE	0	-0.018	-0.010	6.525	0.416	0.416	0.000	0.000	0.000	0.000
34	A	37	SER	0	-0.030	-0.029	9.588	0.224	0.224	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.012	0.018	12.734	0.089	0.089	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.045	-0.022	15.577	0.015	0.015	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.019	-0.039	17.310	0.052	0.052	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.013	0.012	14.567	-0.076	-0.076	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.019	0.007	13.995	0.095	0.095	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.017	-0.014	6.997	-0.121	-0.121	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.018	0.014	11.181	0.198	0.198	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.003	-0.011	6.673	-0.254	-0.254	0.000	0.000	0.000	0.000
43	A	46	PHE	0	0.021	0.009	9.020	0.264	0.264	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.013	0.002	9.517	-0.060	-0.060	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.816	-0.885	10.824	-0.660	-0.660	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.860	-0.932	8.062	-1.947	-1.947	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.759	0.866	8.794	0.479	0.479	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.795	-0.895	5.379	-2.625	-2.625	0.000	0.000	0.000	0.000
49	A	52	ALA	0	-0.068	-0.037	5.809	0.340	0.340	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.024	-0.007	7.602	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.002	0.007	8.997	0.196	0.196	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.005	0.006	10.979	0.057	0.057	0.000	0.000	0.000	0.000
53	A	56	THR	0	0.012	-0.015	14.592	0.060	0.060	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.711	-0.810	16.429	-0.210	-0.210	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.005	-0.016	19.218	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.806	0.865	21.361	0.159	0.159	0.000	0.000	0.000	0.000
57	A	60	TYR	0	0.005	-0.005	16.246	0.008	0.008	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.982	1.007	16.029	0.320	0.320	0.000	0.000	0.000	0.000
59	A	62	THR	0	0.017	-0.003	15.730	-0.076	-0.076	0.000	0.000	0.000	0.000
60	A	63	GLN	0	0.032	0.030	13.837	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.055	0.023	11.588	-0.095	-0.095	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.003	0.002	10.677	-0.238	-0.238	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.088	-0.054	11.679	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	67	GLN	0	-0.025	-0.027	9.170	0.043	0.043	0.000	0.000	0.000	0.000
65	A	68	ALA	0	0.036	0.027	6.169	-0.445	-0.445	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.034	-0.015	7.158	0.153	0.153	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.834	-0.905	3.090	-13.273	-10.959	0.058	-1.363	-1.010	-0.012
68	A	71	LEU	0	-0.025	-0.004	5.404	0.105	0.105	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.782	-0.839	7.923	-0.359	-0.359	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.009	-0.020	10.601	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.029	0.027	12.931	0.111	0.111	0.000	0.000	0.000	0.000
72	A	75	ILE	0	-0.100	-0.062	16.088	0.006	0.006	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.843	-0.939	18.748	-0.220	-0.220	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.889	0.947	21.090	0.158	0.158	0.000	0.000	0.000	0.000
75	A	78	ALA	0	-0.006	-0.007	22.903	0.022	0.022	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.009	0.011	17.183	0.003	0.003	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.072	0.040	18.091	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.913	0.944	19.154	0.132	0.132	0.000	0.000	0.000	0.000
79	A	82	TYR	0	-0.008	0.006	17.005	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.006	0.002	13.661	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.026	0.013	17.051	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.017	0.008	19.341	0.000	0.000	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.810	0.857	15.153	0.532	0.532	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.012	0.005	16.394	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.045	0.025	17.567	0.004	0.004	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.935	-0.975	20.558	-0.242	-0.242	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.090	-0.029	16.524	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.010	-0.004	18.406	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	92	VAL	0	-0.044	-0.013	16.296	0.008	0.008	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.049	0.040	19.293	0.018	0.018	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.773	0.877	20.190	0.023	0.023	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.027	0.018	15.979	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.036	0.014	16.726	0.026	0.026	0.000	0.000	0.000	0.000
94	A	97	PHE	0	0.022	-0.004	16.722	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.694	-0.840	14.272	0.528	0.528	0.000	0.000	0.000	0.000
96	A	99	SER	0	-0.019	-0.017	18.608	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	100	HIS	0	-0.036	0.001	16.990	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	101	VAL	0	-0.031	-0.021	18.272	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	102	VAL	0	-0.059	-0.017	20.253	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	103	THR	0	-0.005	-0.018	22.807	0.008	0.008	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.005	-0.003	26.575	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.766	-0.872	28.927	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	106	GLY	0	-0.034	-0.009	25.418	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.020	-0.020	23.814	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.878	-0.937	25.699	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	109	ALA	0	-0.057	-0.027	25.898	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.057	-0.034	20.630	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.062	0.028	23.922	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.035	0.019	26.609	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.077	-0.038	23.632	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.011	-0.015	21.403	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.921	-0.943	25.387	-0.074	-0.074	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.047	-0.023	28.631	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	117	LYS	1	0.791	0.906	23.653	0.172	0.172	0.000	0.000	0.000	0.000
115	A	118	ASN	0	-0.036	-0.015	26.237	0.020	0.020	0.000	0.000	0.000	0.000
116	A	119	THR	0	-0.012	-0.029	20.970	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.844	-0.901	23.740	0.015	0.015	0.000	0.000	0.000	0.000
118	A	121	LEU	0	0.002	0.002	20.957	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.001	-0.004	20.341	0.014	0.014	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.925	0.959	20.407	-0.081	-0.081	0.000	0.000	0.000	0.000
121	A	124	ALA	0	0.064	0.036	16.879	0.004	0.004	0.000	0.000	0.000	0.000
122	A	125	SER	0	-0.013	-0.029	16.864	0.069	0.069	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.022	0.020	16.651	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	127	THR	0	-0.018	-0.025	12.710	0.084	0.084	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.020	0.005	9.075	0.201	0.201	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.844	-0.914	11.281	1.111	1.111	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.052	-0.017	13.223	0.045	0.045	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.040	-0.008	7.515	0.102	0.102	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.837	0.918	10.210	-0.942	-0.942	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.971	-0.979	12.925	1.104	1.104	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)